smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[N@H+]1CCC[C@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001027999737	799101167	/nfs/dbraw/zinc/10/11/67/799101167.db2.gz	OOMMXKJDKDRDIT-QMMMGPOBSA-N	-1	1	279.300	-0.337	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC[C@H](CN(C)Cc2n[nH]c(=O)[n-]2)C1	ZINC001029679296	799205973	/nfs/dbraw/zinc/20/59/73/799205973.db2.gz	ZCSZGRBDJIHAQZ-VHSXEESVSA-N	-1	1	292.343	-0.050	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NCC1CN(CC#N)C1	ZINC001032126825	799584385	/nfs/dbraw/zinc/58/43/85/799584385.db2.gz	HONXVZFKRPKHTN-UHFFFAOYSA-N	-1	1	293.283	-0.918	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1nc(=O)n(C)[n-]1	ZINC001032318901	799611639	/nfs/dbraw/zinc/61/16/39/799611639.db2.gz	BZWLQIOPDLEEHN-GUBZILKMSA-N	-1	1	290.327	-0.947	20	30		CBEDMM
C=CCN1CC[C@H](N(C)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033229480	799730489	/nfs/dbraw/zinc/73/04/89/799730489.db2.gz	BJARHIPCPPWGSX-QMMMGPOBSA-N	-1	1	279.300	-0.385	20	30		CBEDMM
C=CCN1CC[C@H]1CNC(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001038919157	801266471	/nfs/dbraw/zinc/26/64/71/801266471.db2.gz	BBVMDHYCHRSBMI-VIFPVBQESA-N	-1	1	288.311	-0.592	20	30		CBEDMM
C#CCN1CC[C@@](C)(NC(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001046681890	801785366	/nfs/dbraw/zinc/78/53/66/801785366.db2.gz	UUCHXRCZFBLMQT-OAHLLOKOSA-N	-1	1	299.334	-0.150	20	30		CBEDMM
C[C@H]1CN(C(=O)C#CC2CC2)C[C@H]1NCc1n[nH]c(=O)[n-]1	ZINC001054657296	802363060	/nfs/dbraw/zinc/36/30/60/802363060.db2.gz	NBUFFWTVBXNACR-GXSJLCMTSA-N	-1	1	289.339	-0.140	20	30		CBEDMM
C[C@@H]1CN(C(=O)C#CC2CC2)C[C@H]1NCc1n[nH]c(=O)[n-]1	ZINC001054657309	802363582	/nfs/dbraw/zinc/36/35/82/802363582.db2.gz	NBUFFWTVBXNACR-MWLCHTKSSA-N	-1	1	289.339	-0.140	20	30		CBEDMM
C=CCC1(O)CN(C(=O)CCCc2nn[n-]n2)C1	ZINC001124027856	813395039	/nfs/dbraw/zinc/39/50/39/813395039.db2.gz	KOSGCINIUDEHHY-UHFFFAOYSA-N	-1	1	251.290	-0.328	20	30		CBEDMM
C#Cc1ccc(C(=O)NCCNCc2n[nH]c(=O)[n-]2)nc1	ZINC001148370345	814941866	/nfs/dbraw/zinc/94/18/66/814941866.db2.gz	TZGNDRWEWAVLMX-UHFFFAOYSA-N	-1	1	286.295	-0.594	20	30		CBEDMM
C#Cc1cncc(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)c1	ZINC001322914044	803953875	/nfs/dbraw/zinc/95/38/75/803953875.db2.gz	FNGFGUIBIRFQRE-UHFFFAOYSA-N	-1	1	291.292	-0.163	20	30		CBEDMM
C#Cc1cncc(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)c1	ZINC001322914044	803953881	/nfs/dbraw/zinc/95/38/81/803953881.db2.gz	FNGFGUIBIRFQRE-UHFFFAOYSA-N	-1	1	291.292	-0.163	20	30		CBEDMM
Cn1[n-]cc2c(=NC(=O)C(=O)NCC3(C#N)CC3)ccnc1-2	ZINC001322980611	803961237	/nfs/dbraw/zinc/96/12/37/803961237.db2.gz	UHTOHFFBBQVUFS-UHFFFAOYSA-N	-1	1	298.306	-0.300	20	30		CBEDMM
C#CCCCNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001323028085	803968279	/nfs/dbraw/zinc/96/82/79/803968279.db2.gz	WOXHBEYQDLLVDI-UHFFFAOYSA-N	-1	1	285.307	-0.190	20	30		CBEDMM
N#CCCCC(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001150804204	815043634	/nfs/dbraw/zinc/04/36/34/815043634.db2.gz	VGHSOJQENLYDPQ-QMMMGPOBSA-N	-1	1	250.262	-0.207	20	30		CBEDMM
C#CCN1C[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)CC[C@H]1C	ZINC001071651719	805255202	/nfs/dbraw/zinc/25/52/02/805255202.db2.gz	JTXUKJWEYRJSBR-BDAKNGLRSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
C#CCN1C[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)CC[C@@H]1C	ZINC001071651720	805255521	/nfs/dbraw/zinc/25/55/21/805255521.db2.gz	JTXUKJWEYRJSBR-DTWKUNHWSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
C#CCO[C@H](C)C(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001152715968	815134130	/nfs/dbraw/zinc/13/41/30/815134130.db2.gz	FSKWCELVDQGXCL-SECBINFHSA-N	-1	1	291.307	-0.091	20	30		CBEDMM
C=C(C)C[C@@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC001153318075	815157209	/nfs/dbraw/zinc/15/72/09/815157209.db2.gz	BGEOWFXUNDOCSN-JTQLQIEISA-N	-1	1	293.323	-0.040	20	30		CBEDMM
C=C[C@H](COC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001116648447	812290311	/nfs/dbraw/zinc/29/03/11/812290311.db2.gz	LJRYAEYYDOYEME-SECBINFHSA-N	-1	1	267.285	-0.756	20	30		CBEDMM
N#CCC(=O)Nc1cc(S(N)(=O)=O)ccc1[O-]	ZINC001116668505	812292418	/nfs/dbraw/zinc/29/24/18/812292418.db2.gz	XINRJWCAKYIIFI-UHFFFAOYSA-N	-1	1	255.255	-0.108	20	30		CBEDMM
C=CCN(C)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001117434327	812404384	/nfs/dbraw/zinc/40/43/84/812404384.db2.gz	SRJUYWYUHFPTLX-UHFFFAOYSA-N	-1	1	273.296	-0.075	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001117632357	812423802	/nfs/dbraw/zinc/42/38/02/812423802.db2.gz	BHEWAYIETHPXNN-SECBINFHSA-N	-1	1	274.302	-0.526	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001117632357	812423805	/nfs/dbraw/zinc/42/38/05/812423805.db2.gz	BHEWAYIETHPXNN-SECBINFHSA-N	-1	1	274.302	-0.526	20	30		CBEDMM
N#Cc1ncc(Nc2[nH]c(=O)nc3[n-]c(=O)[nH]c32)nc1C#N	ZINC001159194429	815562016	/nfs/dbraw/zinc/56/20/16/815562016.db2.gz	BEXIETKIWOBSKB-UHFFFAOYSA-N	-1	1	295.222	-0.007	20	30		CBEDMM
C=CCO[C@@H]1CCN(c2nnc(Cc3nnn[n-]3)n2C)C1	ZINC001121316687	813061037	/nfs/dbraw/zinc/06/10/37/813061037.db2.gz	CYBBFLTTXCLRGN-SECBINFHSA-N	-1	1	290.331	-0.300	20	30		CBEDMM
C=CCO[C@@H]1CCN(c2nnc(Cc3nn[n-]n3)n2C)C1	ZINC001121316687	813061047	/nfs/dbraw/zinc/06/10/47/813061047.db2.gz	CYBBFLTTXCLRGN-SECBINFHSA-N	-1	1	290.331	-0.300	20	30		CBEDMM
C=CCOCCCC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001125252419	813541199	/nfs/dbraw/zinc/54/11/99/813541199.db2.gz	CCKYJTHLUJJVAG-UHFFFAOYSA-N	-1	1	283.332	-0.301	20	30		CBEDMM
CC[C@H](C#N)N(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001130232853	813921112	/nfs/dbraw/zinc/92/11/12/813921112.db2.gz	LQIOAJUBVSKNQR-RXMQYKEDSA-N	-1	1	251.246	-0.156	20	30		CBEDMM
Cc1nnc(CC(=O)N([O-])C(=N)c2nonc2N)o1	ZINC001141969596	814676514	/nfs/dbraw/zinc/67/65/14/814676514.db2.gz	AZKVGZFEWUNWLD-UHFFFAOYSA-N	-1	1	267.205	-0.871	20	30		CBEDMM
Cc1ncc(CO)c(C(=O)N2CCNC[C@H]2C#N)c1[O-]	ZINC001147836005	814919412	/nfs/dbraw/zinc/91/94/12/814919412.db2.gz	HRKBMTUMWQESCG-SNVBAGLBSA-N	-1	1	276.296	-0.475	20	30		CBEDMM
N#Cc1ccc(Nc2c(O)[nH]c(=O)[n-]c2=S)nc1	ZINC001160847414	815677948	/nfs/dbraw/zinc/67/79/48/815677948.db2.gz	JGOKWYMQPRREMY-ZETCQYMHSA-N	-1	1	261.266	-0.099	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@@H]2CCN(O)C2=O)cc1[O-]	ZINC001298425690	816681644	/nfs/dbraw/zinc/68/16/44/816681644.db2.gz	LHQVZBDCWRNGSC-SECBINFHSA-N	-1	1	261.237	-0.016	20	30		CBEDMM
C#Cc1ccc(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)cn1	ZINC001318267603	817091175	/nfs/dbraw/zinc/09/11/75/817091175.db2.gz	JHLULEXUPYMOAB-UHFFFAOYSA-N	-1	1	291.292	-0.163	20	30		CBEDMM
C#Cc1ccc(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)cn1	ZINC001318267603	817091179	/nfs/dbraw/zinc/09/11/79/817091179.db2.gz	JHLULEXUPYMOAB-UHFFFAOYSA-N	-1	1	291.292	-0.163	20	30		CBEDMM
C=C(C)C[C@@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001175916982	820436078	/nfs/dbraw/zinc/43/60/78/820436078.db2.gz	FMJLTMINFXPGBT-ZETCQYMHSA-N	-1	1	283.284	-0.047	20	30		CBEDMM
C=C(C)C[C@@H](CO)NC(=O)CCCc1nn[n-]n1	ZINC001175924182	820436142	/nfs/dbraw/zinc/43/61/42/820436142.db2.gz	VILCDOZZTHSROO-VIFPVBQESA-N	-1	1	253.306	-0.034	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCn1ccnc1	ZINC001176872213	820473844	/nfs/dbraw/zinc/47/38/44/820473844.db2.gz	FZUHXNBSPLXSCP-UHFFFAOYSA-N	-1	1	265.233	-0.518	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1cncnc1	ZINC001177216312	820498232	/nfs/dbraw/zinc/49/82/32/820498232.db2.gz	HXMMWMXPRKIONM-UHFFFAOYSA-N	-1	1	263.217	-0.772	20	30		CBEDMM
Nc1[nH]c(=O)[n-]c(=O)c1NC(=O)C#Cc1ccccn1	ZINC001177798512	820538607	/nfs/dbraw/zinc/53/86/07/820538607.db2.gz	FGQCRHVFNVWKEW-UHFFFAOYSA-N	-1	1	271.236	-0.145	20	30		CBEDMM
Cn1cnc(CC(=O)N([O-])C(=N)c2nonc2N)c1	ZINC001177845180	820543937	/nfs/dbraw/zinc/54/39/37/820543937.db2.gz	NWXOAQAVHXMPFL-UHFFFAOYSA-N	-1	1	265.233	-0.829	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ncccc1F	ZINC001178475001	820583324	/nfs/dbraw/zinc/58/33/24/820583324.db2.gz	WTCPIQNSFQVHLQ-UHFFFAOYSA-N	-1	1	280.219	-0.028	20	30		CBEDMM
CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)NCc1nn[n-]n1	ZINC001180782397	820726405	/nfs/dbraw/zinc/72/64/05/820726405.db2.gz	FPGSROOXUFMKAR-ZETCQYMHSA-N	-1	1	295.303	-0.377	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C[C@H]1CCOC1	ZINC001180919323	820740534	/nfs/dbraw/zinc/74/05/34/820740534.db2.gz	SDVHJZNBUMHLJS-RXMQYKEDSA-N	-1	1	255.234	-0.378	20	30		CBEDMM
CCC[C@@H](NC(C)=O)C(=O)N([O-])C(=N)c1nonc1N	ZINC001180973761	820742644	/nfs/dbraw/zinc/74/26/44/820742644.db2.gz	CVGODBXHFNOHPG-ZCFIWIBFSA-N	-1	1	284.276	-0.500	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001182214949	820892052	/nfs/dbraw/zinc/89/20/52/820892052.db2.gz	MOKYYOKOCYAWMR-RNCFNFMXSA-N	-1	1	295.343	-0.472	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001182505293	820925031	/nfs/dbraw/zinc/92/50/31/820925031.db2.gz	VOUINNDLFIAVHN-VHSXEESVSA-N	-1	1	293.327	-0.761	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001182505292	820926015	/nfs/dbraw/zinc/92/60/15/820926015.db2.gz	VOUINNDLFIAVHN-NXEZZACHSA-N	-1	1	293.327	-0.761	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCC1OCCO1	ZINC001182725349	820937548	/nfs/dbraw/zinc/93/75/48/820937548.db2.gz	ILZNBGOQFAEJDQ-UHFFFAOYSA-N	-1	1	271.233	-0.652	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1C=CN=C2N=CC=C21	ZINC001183583604	821007907	/nfs/dbraw/zinc/00/79/07/821007907.db2.gz	YSGFFKZLHJOMNE-LURJTMIESA-N	-1	1	287.239	-0.252	20	30		CBEDMM
CC(=O)[C@@H](C)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001184335127	821070583	/nfs/dbraw/zinc/07/05/83/821070583.db2.gz	PQKFDHHTLRGAHT-BYPYZUCNSA-N	-1	1	255.234	-0.190	20	30		CBEDMM
C=CCO[C@H](C)C(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001188294563	822325926	/nfs/dbraw/zinc/32/59/26/822325926.db2.gz	VNPXTPBZTQKATJ-NXEZZACHSA-N	-1	1	295.343	-0.208	20	30		CBEDMM
C=CCO[C@@H](C)C(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001188294564	822326766	/nfs/dbraw/zinc/32/67/66/822326766.db2.gz	VNPXTPBZTQKATJ-VHSXEESVSA-N	-1	1	295.343	-0.208	20	30		CBEDMM
N#C[C@H](NC(=O)c1cnc(-c2ccccn2)[nH]c1=O)C(N)=O	ZINC001190628872	823829498	/nfs/dbraw/zinc/82/94/98/823829498.db2.gz	CJKAQEBYZAXTEF-VIFPVBQESA-N	-1	1	298.262	-0.649	20	30		CBEDMM
N#C[C@H](NC(=O)c1cnc(-c2ccccn2)[n-]c1=O)C(N)=O	ZINC001190628872	823829507	/nfs/dbraw/zinc/82/95/07/823829507.db2.gz	CJKAQEBYZAXTEF-VIFPVBQESA-N	-1	1	298.262	-0.649	20	30		CBEDMM
Cc1[nH]c(=O)sc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001191399069	823887912	/nfs/dbraw/zinc/88/79/12/823887912.db2.gz	LGHXRFFHCGMYHW-UHFFFAOYSA-N	-1	1	284.257	-0.021	20	30		CBEDMM
Cn1nc(Cl)cc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001192904867	823989837	/nfs/dbraw/zinc/98/98/37/823989837.db2.gz	FWROSWHHGOIOQL-UHFFFAOYSA-N	-1	1	285.651	-0.104	20	30		CBEDMM
COC(=O)[C@@H]([N-]S(=O)(=O)[C@@H](C)C#N)C1CCOCC1	ZINC001193168640	824011018	/nfs/dbraw/zinc/01/10/18/824011018.db2.gz	GAJIHGBSTVOMQD-WPRPVWTQSA-N	-1	1	290.341	-0.214	20	30		CBEDMM
C[C@H](C#N)S(=O)(=O)Nc1[n-]c(=O)nc2nc[nH]c21	ZINC001193172767	824011444	/nfs/dbraw/zinc/01/14/44/824011444.db2.gz	FYDKMMGOKHKSGX-SCSAIBSYSA-N	-1	1	268.258	-0.288	20	30		CBEDMM
COC(=O)C1([N-]S(=O)(=O)[C@@H](C)C#N)CCOCC1	ZINC001193183032	824014289	/nfs/dbraw/zinc/01/42/89/824014289.db2.gz	VNZYOEFCVZUEON-QMMMGPOBSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
N#C[C@H](NC(=O)c1ccc(O)c([O-])c1Cl)C(N)=O	ZINC001193247013	824016931	/nfs/dbraw/zinc/01/69/31/824016931.db2.gz	HQXGWQVPUKZMBG-YFKPBYRVSA-N	-1	1	269.644	-0.142	20	30		CBEDMM
C=CC[C@@H]([N-]S(=O)(=O)CC(=O)OCC)C(=O)OC	ZINC001195992484	824142070	/nfs/dbraw/zinc/14/20/70/824142070.db2.gz	DAJNFBWPKHTBFL-MRVPVSSYSA-N	-1	1	279.314	-0.413	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1c[nH]c(=S)[nH]c1=O	ZINC001196009101	824143165	/nfs/dbraw/zinc/14/31/65/824143165.db2.gz	VKAZJLFCAMWDPY-UHFFFAOYSA-N	-1	1	297.256	-0.707	20	30		CBEDMM
N#Cc1c(N)nn(C(=O)c2c[nH]c(=S)[n-]c2=O)c1N	ZINC001196015275	824144234	/nfs/dbraw/zinc/14/42/34/824144234.db2.gz	ZOSKCBDHOQVVNM-UHFFFAOYSA-N	-1	1	277.269	-0.608	20	30		CBEDMM
N#C[C@H]1COCCN1C(=O)c1c[nH]c(=S)[n-]c1=O	ZINC001196015727	824144862	/nfs/dbraw/zinc/14/48/62/824144862.db2.gz	HKLUZYXRXPPRLI-LURJTMIESA-N	-1	1	266.282	-0.165	20	30		CBEDMM
N#C[C@H]1CNCCN1C(=O)c1c[nH]c(=S)[n-]c1=O	ZINC001196013853	824144867	/nfs/dbraw/zinc/14/48/67/824144867.db2.gz	HUDFKSYKWOPOAV-LURJTMIESA-N	-1	1	265.298	-0.592	20	30		CBEDMM
COCCn1cc(C(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001197464664	824191590	/nfs/dbraw/zinc/19/15/90/824191590.db2.gz	OAPCNXMKLHLNLQ-UHFFFAOYSA-N	-1	1	295.259	-0.648	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)Cc1ccccn1	ZINC001197847546	824206076	/nfs/dbraw/zinc/20/60/76/824206076.db2.gz	BASWHHHYFOTONX-JTQLQIEISA-N	-1	1	283.309	-0.044	20	30		CBEDMM
Cc1nc(Cl)sc1S(=O)(=O)[N-][C@@H](C#N)C(N)=O	ZINC001201763627	824336290	/nfs/dbraw/zinc/33/62/90/824336290.db2.gz	CFJRATKGPCMTKX-BYPYZUCNSA-N	-1	1	294.745	-0.239	20	30		CBEDMM
C#C[C@H]1COCCN1S(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001212123748	824501632	/nfs/dbraw/zinc/50/16/32/824501632.db2.gz	WHQPCBQTPMSXDV-QMMMGPOBSA-N	-1	1	299.308	-0.781	20	30		CBEDMM
C#C[C@H]1COCCN1S(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001212123748	824501634	/nfs/dbraw/zinc/50/16/34/824501634.db2.gz	WHQPCBQTPMSXDV-QMMMGPOBSA-N	-1	1	299.308	-0.781	20	30		CBEDMM
C#CC[C@H](CO)[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC001212442937	824507583	/nfs/dbraw/zinc/50/75/83/824507583.db2.gz	RRKKGPABCBECMR-MRVPVSSYSA-N	-1	1	287.293	-0.271	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H](N)c1ccsc1	ZINC001218516331	824579320	/nfs/dbraw/zinc/57/93/20/824579320.db2.gz	FBGSOMODKUPYQC-YFKPBYRVSA-N	-1	1	282.285	-0.044	20	30		CBEDMM
CC[C@@H](C#CC(=O)OC)Oc1nc(=O)[nH]c(=O)[n-]1	ZINC001227571203	825304380	/nfs/dbraw/zinc/30/43/80/825304380.db2.gz	QUOIUXTYHAQNOE-LURJTMIESA-N	-1	1	253.214	-0.383	20	30		CBEDMM
COC(=O)c1n[n-]c(O[C@@H]2CCN(CC#N)C2)n1	ZINC001228312563	825316331	/nfs/dbraw/zinc/31/63/31/825316331.db2.gz	UPUCKNVZYVOYAF-SSDOTTSWSA-N	-1	1	251.246	-0.432	20	30		CBEDMM
COC(=O)c1nc(O[C@@H]2CCN(CC#N)C2)n[n-]1	ZINC001228312563	825316336	/nfs/dbraw/zinc/31/63/36/825316336.db2.gz	UPUCKNVZYVOYAF-SSDOTTSWSA-N	-1	1	251.246	-0.432	20	30		CBEDMM
COC(=O)c1c[n-]c(=O)nc1OC1CN(CCC#N)C1	ZINC001229871415	825339374	/nfs/dbraw/zinc/33/93/74/825339374.db2.gz	WCZYESLDVZCLHE-UHFFFAOYSA-N	-1	1	278.268	-0.055	20	30		CBEDMM
N#CCCN1CC(Oc2c(=O)[n-]cnc2C(N)=O)C1	ZINC001234472782	825468623	/nfs/dbraw/zinc/46/86/23/825468623.db2.gz	YTHMIBPHCDEAGY-UHFFFAOYSA-N	-1	1	263.257	-0.742	20	30		CBEDMM
C#CCOC[C@H](O)CNc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001251890706	825802448	/nfs/dbraw/zinc/80/24/48/825802448.db2.gz	GGTWPHFYJSLRPI-ZCFIWIBFSA-N	-1	1	279.256	-0.862	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1F)C(N)=O	ZINC001258948997	826069202	/nfs/dbraw/zinc/06/92/02/826069202.db2.gz	FLPVJJNAKBDQBK-SSDOTTSWSA-N	-1	1	275.236	-0.379	20	30		CBEDMM
C=CC[C@@H]([N-]S(=O)(=O)CC(=O)OC)C(=O)OC	ZINC001259030487	826086057	/nfs/dbraw/zinc/08/60/57/826086057.db2.gz	FUTMNLHINDXUBY-SSDOTTSWSA-N	-1	1	265.287	-0.804	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)Cc1ccc(F)cc1)C(N)=O	ZINC001259256549	826092800	/nfs/dbraw/zinc/09/28/00/826092800.db2.gz	NRUOARARPNZYGN-SECBINFHSA-N	-1	1	271.273	-0.377	20	30		CBEDMM
C=CCn1cnc2c1ncnc2[N-]S(N)(=O)=O	ZINC001260074373	826120376	/nfs/dbraw/zinc/12/03/76/826120376.db2.gz	JNFMQNLVDRPPOI-UHFFFAOYSA-N	-1	1	254.275	-0.372	20	30		CBEDMM
O=c1nc(N=NC2CCS(=O)(=O)CC2)nc2[nH][n-]cc1-2	ZINC001261235831	826498412	/nfs/dbraw/zinc/49/84/12/826498412.db2.gz	JYJGRORYUUURKS-UHFFFAOYSA-N	-1	1	296.312	-0.592	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)Nc1nc2nc(C)cc(=O)n2[n-]1	ZINC001261779144	826580306	/nfs/dbraw/zinc/58/03/06/826580306.db2.gz	BGYVWDUMWRXGMY-QMMMGPOBSA-N	-1	1	275.268	-0.297	20	30		CBEDMM
C=C(C)CN1CC(NC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001268463574	827337029	/nfs/dbraw/zinc/33/70/29/827337029.db2.gz	PRHQJVURTGTALE-UHFFFAOYSA-N	-1	1	292.339	-0.697	20	30		CBEDMM
CC[C@H](CNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)NCC#N	ZINC001269493393	827515360	/nfs/dbraw/zinc/51/53/60/827515360.db2.gz	WXLTYNZYEJCRRD-SSDOTTSWSA-N	-1	1	295.299	-0.482	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@@H](C)CNCC#N	ZINC001275405227	828085376	/nfs/dbraw/zinc/08/53/76/828085376.db2.gz	CLEISIGRPRCBBE-LURJTMIESA-N	-1	1	281.272	-0.872	20	30		CBEDMM
C=CCOC[C@@H](NC(=O)[C@H]1CCCN1C)C(=O)[O-]	ZINC001350770123	891039141	/nfs/dbraw/zinc/03/91/41/891039141.db2.gz	YQTNMZDIYIYTOK-NXEZZACHSA-N	-1	1	256.302	-0.147	20	30		CBEDMM
C=C[C@H](CO)NS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001464132721	914959792	/nfs/dbraw/zinc/95/97/92/914959792.db2.gz	ADDXJZODHYVJBJ-ZCFIWIBFSA-N	-1	1	275.286	-0.979	20	30		CBEDMM
C=C[C@H](CO)NS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001464132721	914959809	/nfs/dbraw/zinc/95/98/09/914959809.db2.gz	ADDXJZODHYVJBJ-ZCFIWIBFSA-N	-1	1	275.286	-0.979	20	30		CBEDMM
N#Cc1ccc(C(=O)Nc2c(N)[nH]c(=O)[n-]c2=O)[nH]1	ZINC001199679159	884738951	/nfs/dbraw/zinc/73/89/51/884738951.db2.gz	AEZUPTNBCXNNLA-UHFFFAOYSA-N	-1	1	260.213	-0.078	20	30		CBEDMM
N#Cc1ccc(CNC(=O)CCn2cc[n-]c(=O)c2=O)nc1	ZINC001326075359	884902062	/nfs/dbraw/zinc/90/20/62/884902062.db2.gz	OSDUIXHOMTZUAH-UHFFFAOYSA-N	-1	1	299.290	-0.490	20	30		CBEDMM
C=CCn1cc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)nn1	ZINC001326384354	885015253	/nfs/dbraw/zinc/01/52/53/885015253.db2.gz	LKDCQOFLEPBOML-VIFPVBQESA-N	-1	1	290.287	-0.809	20	30		CBEDMM
CS(=O)(=O)[C@H]1CCCC(N=NC2=NCC(=O)[N-]2)C1	ZINC001329197042	885965898	/nfs/dbraw/zinc/96/58/98/885965898.db2.gz	XFYKZFKLQZGRBO-QMMMGPOBSA-N	-1	1	272.330	-0.595	20	30		CBEDMM
COC(=O)c1ccc([N-]N=C2C(=O)NC(=O)NC2=O)nc1	ZINC001330285370	886410033	/nfs/dbraw/zinc/41/00/33/886410033.db2.gz	JEHBUOAAECXDDN-UHFFFAOYSA-N	-1	1	291.223	-0.998	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N(C)C[C@H](C)c1nn[n-]n1	ZINC001447359482	913063595	/nfs/dbraw/zinc/06/35/95/913063595.db2.gz	GXDYFAITHBZEOY-IUCAKERBSA-N	-1	1	251.290	-0.200	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N(C)C[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001331441262	886809959	/nfs/dbraw/zinc/80/99/59/886809959.db2.gz	XUOHUXCUQSYEOJ-VHSXEESVSA-N	-1	1	295.343	-0.515	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CC[C@@](OC)(C(=O)[O-])C1	ZINC001332629363	887380359	/nfs/dbraw/zinc/38/03/59/887380359.db2.gz	MNXSSMSNBXSTLJ-FZMZJTMJSA-N	-1	1	280.324	-0.214	20	30		CBEDMM
C#C[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)[C@H]1CCCO1	ZINC001448016893	913192343	/nfs/dbraw/zinc/19/23/43/913192343.db2.gz	AVGNUGTZZCMDAB-JGVFFNPUSA-N	-1	1	293.279	-0.193	20	30		CBEDMM
C=CCN(CCOC)c1nnc(Cc2nnn[n-]2)n1C	ZINC001338122461	889118495	/nfs/dbraw/zinc/11/84/95/889118495.db2.gz	NRFOSIFLUOGZDA-UHFFFAOYSA-N	-1	1	278.320	-0.442	20	30		CBEDMM
C=CCN(CCOC)c1nnc(Cc2nn[n-]n2)n1C	ZINC001338122461	889118501	/nfs/dbraw/zinc/11/85/01/889118501.db2.gz	NRFOSIFLUOGZDA-UHFFFAOYSA-N	-1	1	278.320	-0.442	20	30		CBEDMM
C#CCN(CC#C)c1nnc(Cc2nnn[n-]2)n1CC	ZINC001339287519	889260325	/nfs/dbraw/zinc/26/03/25/889260325.db2.gz	QSYORCAQBLFSIU-UHFFFAOYSA-N	-1	1	270.300	-0.525	20	30		CBEDMM
C#CCN(CC#C)c1nnc(Cc2nn[n-]n2)n1CC	ZINC001339287519	889260339	/nfs/dbraw/zinc/26/03/39/889260339.db2.gz	QSYORCAQBLFSIU-UHFFFAOYSA-N	-1	1	270.300	-0.525	20	30		CBEDMM
N#CC1(CC(=O)N2CCO[C@H](c3nn[n-]n3)C2)CC1	ZINC001343916522	889978965	/nfs/dbraw/zinc/97/89/65/889978965.db2.gz	MOJHRDUXCKUNQY-QMMMGPOBSA-N	-1	1	262.273	-0.207	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nnn[n-]2)n1CCCOCC	ZINC001343956054	889985495	/nfs/dbraw/zinc/98/54/95/889985495.db2.gz	HWIRSLFIPUMYKR-UHFFFAOYSA-N	-1	1	290.331	-0.046	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nn[n-]n2)n1CCCOCC	ZINC001343956054	889985501	/nfs/dbraw/zinc/98/55/01/889985501.db2.gz	HWIRSLFIPUMYKR-UHFFFAOYSA-N	-1	1	290.331	-0.046	20	30		CBEDMM
C=CCNC(=O)[C@H](C)S(=O)(=O)c1n[n-]c(C)n1	ZINC001345378507	890124307	/nfs/dbraw/zinc/12/43/07/890124307.db2.gz	VFOHMQKBTTZCHU-LURJTMIESA-N	-1	1	258.303	-0.422	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nnn[n-]2)n1C[C@H]1CCOC1	ZINC001349312444	890792885	/nfs/dbraw/zinc/79/28/85/890792885.db2.gz	JPTHTNKHGYHXHW-SECBINFHSA-N	-1	1	288.315	-0.436	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nn[n-]n2)n1C[C@H]1CCOC1	ZINC001349312444	890792895	/nfs/dbraw/zinc/79/28/95/890792895.db2.gz	JPTHTNKHGYHXHW-SECBINFHSA-N	-1	1	288.315	-0.436	20	30		CBEDMM
C=C(CO)C(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1	ZINC001350429638	890984819	/nfs/dbraw/zinc/98/48/19/890984819.db2.gz	QWBPUIVUNTUDJD-VIFPVBQESA-N	-1	1	251.290	-0.471	20	30		CBEDMM
C=C(CO)C(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1	ZINC001352253162	891244782	/nfs/dbraw/zinc/24/47/82/891244782.db2.gz	CSQGVYDAAYOQND-UHFFFAOYSA-N	-1	1	266.219	-0.328	20	30		CBEDMM
N#C[C@]1(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CCCOC1	ZINC001362243183	892531435	/nfs/dbraw/zinc/53/14/35/892531435.db2.gz	BQCGZOFBJNZOBT-BXKDBHETSA-N	-1	1	292.299	-0.580	20	30		CBEDMM
N#C[C@@]1(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)CCCOC1	ZINC001362243190	892531471	/nfs/dbraw/zinc/53/14/71/892531471.db2.gz	BQCGZOFBJNZOBT-CABZTGNLSA-N	-1	1	292.299	-0.580	20	30		CBEDMM
CC1CC(C#N)(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)C1	ZINC001362434296	892678451	/nfs/dbraw/zinc/67/84/51/892678451.db2.gz	GVGCWKKBNHLATP-UHFFFAOYSA-N	-1	1	290.327	-0.050	20	30		CBEDMM
N#Cc1ccnc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)c1	ZINC001362760420	893000018	/nfs/dbraw/zinc/00/00/18/893000018.db2.gz	KRMZCIVUDFMEBC-JTQLQIEISA-N	-1	1	285.267	-0.320	20	30		CBEDMM
N#C[C@]1(C(=O)N2CC[C@H](c3nn[n-]n3)C2)CCCOC1	ZINC001363221096	893471742	/nfs/dbraw/zinc/47/17/42/893471742.db2.gz	UZNVBFUVYKSCAS-JOYOIKCWSA-N	-1	1	276.300	-0.164	20	30		CBEDMM
N#C[C@]1(C(=O)N2CC[C@@H](c3nn[n-]n3)C2)CCCOC1	ZINC001363220952	893473811	/nfs/dbraw/zinc/47/38/11/893473811.db2.gz	UZNVBFUVYKSCAS-BXKDBHETSA-N	-1	1	276.300	-0.164	20	30		CBEDMM
N#Cc1cc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)c[nH]1	ZINC001363413039	893657556	/nfs/dbraw/zinc/65/75/56/893657556.db2.gz	XXEYLHRSXFWZRK-SECBINFHSA-N	-1	1	273.256	-0.387	20	30		CBEDMM
COC[C@@H](NC(=O)c1ccc(C#N)cn1)c1nn[n-]n1	ZINC001363588860	893826144	/nfs/dbraw/zinc/82/61/44/893826144.db2.gz	PGAGTXURTPCBTM-SECBINFHSA-N	-1	1	273.256	-0.416	20	30		CBEDMM
COC[C@H](NC(=O)c1ccc(C#N)cn1)c1nn[n-]n1	ZINC001363588863	893828125	/nfs/dbraw/zinc/82/81/25/893828125.db2.gz	PGAGTXURTPCBTM-VIFPVBQESA-N	-1	1	273.256	-0.416	20	30		CBEDMM
C[C@H](O)CN(CCO)Cc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001364436630	894420347	/nfs/dbraw/zinc/42/03/47/894420347.db2.gz	SICXKUOXGSQJNF-VIFPVBQESA-N	-1	1	291.311	-0.518	20	30		CBEDMM
CCc1ncc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)[nH]1	ZINC001364587781	894509290	/nfs/dbraw/zinc/50/92/90/894509290.db2.gz	LANSZZGGRNZXML-UHFFFAOYSA-N	-1	1	274.284	-0.157	20	30		CBEDMM
COC(=O)[C@@H](O)CCNC(=O)c1ccc(C#N)c([O-])c1	ZINC001365182171	894802779	/nfs/dbraw/zinc/80/27/79/894802779.db2.gz	UBNYHTKNIKOATG-JTQLQIEISA-N	-1	1	278.264	-0.082	20	30		CBEDMM
Cn1c(=O)[n-]c(N2CCc3nccc(N)c3C2)c(C#N)c1=O	ZINC001365230679	894833712	/nfs/dbraw/zinc/83/37/12/894833712.db2.gz	WKNQFNDZKLQWNE-UHFFFAOYSA-N	-1	1	298.306	-0.515	20	30		CBEDMM
COC(=O)[C@@](C)(CO)[N-]S(=O)(=O)CC1(CC#N)CC1	ZINC001365419001	894952373	/nfs/dbraw/zinc/95/23/73/894952373.db2.gz	YSMSDALUEKAXOK-SNVBAGLBSA-N	-1	1	290.341	-0.476	20	30		CBEDMM
COC(=O)[C@](C)(CO)[N-]S(=O)(=O)CC1(CC#N)CC1	ZINC001365418999	894953433	/nfs/dbraw/zinc/95/34/33/894953433.db2.gz	YSMSDALUEKAXOK-JTQLQIEISA-N	-1	1	290.341	-0.476	20	30		CBEDMM
C[C@H](C#N)C(=O)NCC1(NCc2n[nH]c(=O)[n-]2)CCC1	ZINC001376724742	897825904	/nfs/dbraw/zinc/82/59/04/897825904.db2.gz	XYOMEKPNMGUABS-MRVPVSSYSA-N	-1	1	278.316	-0.202	20	30		CBEDMM
C=C(CCC(=O)OC)C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001454553193	914221901	/nfs/dbraw/zinc/22/19/01/914221901.db2.gz	KJHXPNMHCVWQHH-VIFPVBQESA-N	-1	1	295.299	-0.391	20	30		CBEDMM
N#C[C@@H]1CCCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2N)C1	ZINC001455567975	914378305	/nfs/dbraw/zinc/37/83/05/914378305.db2.gz	KZHIRYRGVDSWQR-LURJTMIESA-N	-1	1	263.257	-0.154	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)NCc1n[n-]c(C(=O)OCC)n1	ZINC001457742995	914578909	/nfs/dbraw/zinc/57/89/09/914578909.db2.gz	JKJZKEIUTXMJOO-GFCCVEGCSA-N	-1	1	282.300	-0.075	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)NCc1nc(C(=O)OCC)n[n-]1	ZINC001457742995	914578915	/nfs/dbraw/zinc/57/89/15/914578915.db2.gz	JKJZKEIUTXMJOO-GFCCVEGCSA-N	-1	1	282.300	-0.075	20	30		CBEDMM
C=CCOCC(=O)NCc1n[n-]c(C(=O)OCC)n1	ZINC001457748333	914579602	/nfs/dbraw/zinc/57/96/02/914579602.db2.gz	HIBBCEBULJWHIF-UHFFFAOYSA-N	-1	1	268.273	-0.200	20	30		CBEDMM
C=CCOCC(=O)NCc1nc(C(=O)OCC)n[n-]1	ZINC001457748333	914579606	/nfs/dbraw/zinc/57/96/06/914579606.db2.gz	HIBBCEBULJWHIF-UHFFFAOYSA-N	-1	1	268.273	-0.200	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@H]1CCCN1Cc1nc(=O)n(C)[n-]1	ZINC001403983142	902920067	/nfs/dbraw/zinc/92/00/67/902920067.db2.gz	IJPQSLVLJJTNLK-VHSXEESVSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
CC[C@](C)(C#N)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001412056298	904436147	/nfs/dbraw/zinc/43/61/47/904436147.db2.gz	KJEJBGBEUDHSEP-LLVKDONJSA-N	-1	1	278.316	-0.050	20	30		CBEDMM
N#CC1(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)CCC1	ZINC001412902449	904791679	/nfs/dbraw/zinc/79/16/79/904791679.db2.gz	ROSMUDHYWDXXLK-UHFFFAOYSA-N	-1	1	276.300	-0.296	20	30		CBEDMM
COC[C@@H](NC(=O)c1cc(C#N)ccn1)c1nn[n-]n1	ZINC001413553146	905125400	/nfs/dbraw/zinc/12/54/00/905125400.db2.gz	KRNBJPUPNHVFKK-SECBINFHSA-N	-1	1	273.256	-0.416	20	30		CBEDMM
Cn1nnc(C(=O)[N-]c2ncc3c(c2C#N)COCC3)n1	ZINC001417558701	905909805	/nfs/dbraw/zinc/90/98/05/905909805.db2.gz	OXUMZFMYXBLRAS-UHFFFAOYSA-N	-1	1	285.267	-0.198	20	30		CBEDMM
N#Cc1ccnc(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)c1	ZINC001417726093	906029552	/nfs/dbraw/zinc/02/95/52/906029552.db2.gz	UPCYZDAOUGELFR-UHFFFAOYSA-N	-1	1	299.294	-0.410	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC[C@@](O)(CC#N)C1	ZINC001418179636	906190243	/nfs/dbraw/zinc/19/02/43/906190243.db2.gz	RUZOSRSWDKMZBD-LBPRGKRZSA-N	-1	1	294.267	-0.613	20	30		CBEDMM
CCN1CC[C@@H]1CNC(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001419067928	906587856	/nfs/dbraw/zinc/58/78/56/906587856.db2.gz	QLGBJGOEOAMFFQ-SNVBAGLBSA-N	-1	1	291.311	-0.969	20	30		CBEDMM
CC(C)(C#N)CS(=O)(=O)[N-]Cc1nc(C(N)=O)co1	ZINC001424350463	908447249	/nfs/dbraw/zinc/44/72/49/908447249.db2.gz	SJESQENQIGXKKQ-UHFFFAOYSA-N	-1	1	286.313	-0.257	20	30		CBEDMM
C[C@H](NCc1n[nH]c(=O)[n-]1)[C@H](C)NC(=O)C#CC1CC1	ZINC001505602116	921452384	/nfs/dbraw/zinc/45/23/84/921452384.db2.gz	DWTCQLMNJJWVDI-IUCAKERBSA-N	-1	1	277.328	-0.094	20	30		CBEDMM
Cn1c(=O)[n-]c(N2CCc3cn[nH]c3C2)c(C#N)c1=O	ZINC001434442146	910183228	/nfs/dbraw/zinc/18/32/28/910183228.db2.gz	BAVVLORXUXFVPS-UHFFFAOYSA-N	-1	1	272.268	-0.769	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1C	ZINC001436471773	910448245	/nfs/dbraw/zinc/44/82/45/910448245.db2.gz	MZPLKCBKCSGELJ-AEJSXWLSSA-N	-1	1	292.343	-0.653	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@H](C)N(C)Cc1nc(=O)n(C)[n-]1	ZINC001440905520	911545336	/nfs/dbraw/zinc/54/53/36/911545336.db2.gz	BSHSFZLUEWARMG-IUCAKERBSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
N#C[C@@]1(F)CCN(C(=O)CNC(=O)c2ncccc2[O-])C1	ZINC001466909262	915166034	/nfs/dbraw/zinc/16/60/34/915166034.db2.gz	UVZTXCIMINYCER-ZDUSSCGKSA-N	-1	1	292.270	-0.019	20	30		CBEDMM
CC[C@H](C#N)C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001470935696	915540097	/nfs/dbraw/zinc/54/00/97/915540097.db2.gz	REXBYYJMXWHALD-HTQZYQBOSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
N#Cc1cccc(O[N-]C(=O)CCNC(=O)CO)c1	ZINC001471085363	915551755	/nfs/dbraw/zinc/55/17/55/915551755.db2.gz	ACHOALUMHGNDPW-UHFFFAOYSA-N	-1	1	263.253	-0.533	20	30		CBEDMM
CS(=O)(=O)C[C@@H](O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC001472186694	915707613	/nfs/dbraw/zinc/70/76/13/915707613.db2.gz	YBTGJIAASYWDRI-JTQLQIEISA-N	-1	1	298.320	-0.601	20	30		CBEDMM
C#CCCCC(=O)NCCN(C)Cc1nc(=O)n(C)[n-]1	ZINC001480858269	916580830	/nfs/dbraw/zinc/58/08/30/916580830.db2.gz	KUNGJXUSFXLUEB-UHFFFAOYSA-N	-1	1	279.344	-0.540	20	30		CBEDMM
C=CCCC(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001481686243	916948646	/nfs/dbraw/zinc/94/86/46/916948646.db2.gz	BCTFMLMPEKQHPJ-JTQLQIEISA-N	-1	1	279.344	-0.235	20	30		CBEDMM
CC(C)[C@H](CNC(=O)[C@H](C)C#N)NCc1n[nH]c(=O)[n-]1	ZINC001482520678	917155607	/nfs/dbraw/zinc/15/56/07/917155607.db2.gz	BLVKRYZBQIIYAW-BDAKNGLRSA-N	-1	1	280.332	-0.100	20	30		CBEDMM
CCN(CCNCc1n[nH]c(=O)[n-]1)C(=O)CSCC#N	ZINC001482911522	917332475	/nfs/dbraw/zinc/33/24/75/917332475.db2.gz	WATDESSBNQHDFI-UHFFFAOYSA-N	-1	1	298.372	-0.295	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001483215080	917472711	/nfs/dbraw/zinc/47/27/11/917472711.db2.gz	MKTLXCNFLBHQNI-RQJHMYQMSA-N	-1	1	252.278	-0.736	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@H](CO)CNC(=O)c1ncccc1[O-]	ZINC001487976519	918639199	/nfs/dbraw/zinc/63/91/99/918639199.db2.gz	HTAUFESFOOORAS-BDAKNGLRSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)NCCNC(=O)c1ncccc1[O-]	ZINC001491245138	919089840	/nfs/dbraw/zinc/08/98/40/919089840.db2.gz	LODRENNXHJHZDJ-JTQLQIEISA-N	-1	1	291.307	-0.329	20	30		CBEDMM
C=C(Cl)CN[C@H](C)CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001491513617	919188077	/nfs/dbraw/zinc/18/80/77/919188077.db2.gz	PYVXDAGTJAQDDB-ZCFIWIBFSA-N	-1	1	287.707	-0.257	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N(C)[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001496054792	920018616	/nfs/dbraw/zinc/01/86/16/920018616.db2.gz	FKOQSRARPXCLMA-NOZJJQNGSA-N	-1	1	297.359	-0.226	20	30		CBEDMM
C=C[C@](C)(CC)C(=O)NC[C@@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001497047574	920226542	/nfs/dbraw/zinc/22/65/42/920226542.db2.gz	NLWXHAFOMKOYDU-TVQRCGJNSA-N	-1	1	297.359	-0.321	20	30		CBEDMM
C#CCN(CC#CC)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001544750490	923313982	/nfs/dbraw/zinc/31/39/82/923313982.db2.gz	ILTBYKPVMKTMOM-UHFFFAOYSA-N	-1	1	275.264	-0.005	20	30		CBEDMM
C=CCO[N-]C(=O)C1=CN(C)S(=O)(=O)N=C1C	ZINC001556633628	924071658	/nfs/dbraw/zinc/07/16/58/924071658.db2.gz	NNLKZLNKBDMNPG-UHFFFAOYSA-N	-1	1	259.287	-0.245	20	30		CBEDMM
C=CCC1(O)CN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001558318340	924165567	/nfs/dbraw/zinc/16/55/67/924165567.db2.gz	YILOXKRWMUTLSO-UHFFFAOYSA-N	-1	1	281.268	-0.341	20	30		CBEDMM
Cn1[n-]c(CN2CCN(c3cc(C#N)ccn3)CC2)nc1=O	ZINC000329557584	136379945	/nfs/dbraw/zinc/37/99/45/136379945.db2.gz	FDBQEYUZYTWKMD-UHFFFAOYSA-N	-1	1	299.338	-0.303	20	30		CBEDMM
CNC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000291982965	198125215	/nfs/dbraw/zinc/12/52/15/198125215.db2.gz	SBXBFWBWMBVQKG-LURJTMIESA-N	-1	1	257.271	-0.436	20	30		CBEDMM
C=CCCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000279780254	352586388	/nfs/dbraw/zinc/58/63/88/352586388.db2.gz	NPLPPMMHMPZWSW-UHFFFAOYSA-N	-1	1	287.341	-0.672	20	30		CBEDMM
CNC(=O)[C@@H]1CN(C(=O)c2ccc(C#N)c([O-])c2)CCO1	ZINC000331263998	352898508	/nfs/dbraw/zinc/89/85/08/352898508.db2.gz	GCRKRVSKAAYCAH-LBPRGKRZSA-N	-1	1	289.291	-0.149	20	30		CBEDMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@@H](C)C#N	ZINC000339414202	353134606	/nfs/dbraw/zinc/13/46/06/353134606.db2.gz	YXOZJWGCLRYVLZ-LURJTMIESA-N	-1	1	272.286	-0.223	20	30		CBEDMM
COC[C@](C)([N-]S(=O)(=O)N(C)CCC#N)C(=O)OC	ZINC000340884062	353191061	/nfs/dbraw/zinc/19/10/61/353191061.db2.gz	LIFUMRNJUMEDCX-JTQLQIEISA-N	-1	1	293.345	-0.756	20	30		CBEDMM
CC#CCN(C)C(=O)CNC(=O)c1ncccc1[O-]	ZINC000341060786	353199409	/nfs/dbraw/zinc/19/94/09/353199409.db2.gz	HLFMGIFECLXUBJ-UHFFFAOYSA-N	-1	1	261.281	-0.001	20	30		CBEDMM
N#Cc1ccc(C(=O)NCC(=O)Nc2nnn[n-]2)cc1	ZINC000342862714	353236531	/nfs/dbraw/zinc/23/65/31/353236531.db2.gz	ZFBURNVXDVSFGT-UHFFFAOYSA-N	-1	1	271.240	-0.560	20	30		CBEDMM
N#Cc1ccc(C(=O)NCC(=O)Nc2nn[n-]n2)cc1	ZINC000342862714	353236533	/nfs/dbraw/zinc/23/65/33/353236533.db2.gz	ZFBURNVXDVSFGT-UHFFFAOYSA-N	-1	1	271.240	-0.560	20	30		CBEDMM
CCN(CC#N)C(=O)CNC(=O)c1ncccc1[O-]	ZINC000352528204	353490373	/nfs/dbraw/zinc/49/03/73/353490373.db2.gz	KRZFODJAVQZKJO-UHFFFAOYSA-N	-1	1	262.269	-0.111	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)CCCCC#N)C(=O)OC	ZINC000350619117	353474267	/nfs/dbraw/zinc/47/42/67/353474267.db2.gz	OLKYSNDZFHSECH-VIFPVBQESA-N	-1	1	278.330	-0.212	20	30		CBEDMM
C=C[C@H](CO)NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000356839241	353599844	/nfs/dbraw/zinc/59/98/44/353599844.db2.gz	RCIRZKACVXFNDT-ZCFIWIBFSA-N	-1	1	253.214	-0.028	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCS(=O)(=O)C2)o1	ZINC000408114336	353851840	/nfs/dbraw/zinc/85/18/40/353851840.db2.gz	XLZDMPCVRORTIK-SSDOTTSWSA-N	-1	1	290.322	-0.383	20	30		CBEDMM
CO[C@@H]1COC[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000416572242	353971204	/nfs/dbraw/zinc/97/12/04/353971204.db2.gz	RTOSXTQAKQOMJE-DTWKUNHWSA-N	-1	1	272.282	-0.157	20	30		CBEDMM
COC[C@@](C)(C#N)NC(=O)c1cc(=O)[n-]c(N(C)C)n1	ZINC000433687599	354253051	/nfs/dbraw/zinc/25/30/51/354253051.db2.gz	FNMKRJYCXMNAJC-GFCCVEGCSA-N	-1	1	279.300	-0.093	20	30		CBEDMM
COC(=O)[C@@]1([N-]S(=O)(=O)CCCCC#N)CCOC1	ZINC000447186814	354293291	/nfs/dbraw/zinc/29/32/91/354293291.db2.gz	ZIPAZFVCMHICHS-LLVKDONJSA-N	-1	1	290.341	-0.068	20	30		CBEDMM
CO[C@@H]1COC[C@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000566167581	354754597	/nfs/dbraw/zinc/75/45/97/354754597.db2.gz	RTOSXTQAKQOMJE-RKDXNWHRSA-N	-1	1	272.282	-0.157	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C2COCCOC2)o1	ZINC000589925090	355070889	/nfs/dbraw/zinc/07/08/89/355070889.db2.gz	MFNSKKACWFRHTD-UHFFFAOYSA-N	-1	1	272.282	-0.155	20	30		CBEDMM
COC[C@@H](C(N)=O)N(C)C(=O)c1cc([O-])cc(C#N)c1	ZINC000590499651	355082835	/nfs/dbraw/zinc/08/28/35/355082835.db2.gz	MOHQMJWCCZHVSU-NSHDSACASA-N	-1	1	277.280	-0.164	20	30		CBEDMM
COC[C@@](C)(O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000588116109	355056487	/nfs/dbraw/zinc/05/64/87/355056487.db2.gz	YRPPFSKGVBUMGS-JTQLQIEISA-N	-1	1	274.298	-0.173	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CC[C@@H](S(N)(=O)=O)C2)c1	ZINC000589191136	355065691	/nfs/dbraw/zinc/06/56/91/355065691.db2.gz	MPAQXBUEXLGQFO-LLVKDONJSA-N	-1	1	295.320	-0.233	20	30		CBEDMM
COC(=O)[C@@](C)(O)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000589206069	355066399	/nfs/dbraw/zinc/06/63/99/355066399.db2.gz	WQQNKXOBGIKSMX-ZDUSSCGKSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CCO[C@H](CC(N)=O)C2)c1	ZINC000600680002	355560730	/nfs/dbraw/zinc/56/07/30/355560730.db2.gz	QWNFIHOOFIDMOQ-GFCCVEGCSA-N	-1	1	289.291	-0.020	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCO[C@@H](CC(N)=O)C2)cc1[O-]	ZINC000600677320	355560637	/nfs/dbraw/zinc/56/06/37/355560637.db2.gz	CDRXHAQICBGYID-NSHDSACASA-N	-1	1	289.291	-0.020	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@@](C)(CO)C(=O)OC	ZINC000601436446	355596770	/nfs/dbraw/zinc/59/67/70/355596770.db2.gz	HJFIDMVOAFFPSZ-JTQLQIEISA-N	-1	1	265.331	-0.204	20	30		CBEDMM
C[C@@H]1CN(Cc2nc(=O)n(C)[n-]2)C[C@@H](C)N1CC#N	ZINC000602854528	355676343	/nfs/dbraw/zinc/67/63/43/355676343.db2.gz	PYLSCURDPVJCHG-NXEZZACHSA-N	-1	1	264.333	-0.473	20	30		CBEDMM
CC(C)[C@H](C#N)N1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC000612450025	355835268	/nfs/dbraw/zinc/83/52/68/355835268.db2.gz	IQDXUMJHFWPCPE-NSHDSACASA-N	-1	1	278.360	-0.226	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)N(C)C1CC1)C(=O)OC	ZINC000619506505	356217253	/nfs/dbraw/zinc/21/72/53/356217253.db2.gz	FPPDCVZMUQNXAX-SNVBAGLBSA-N	-1	1	292.357	-0.341	20	30		CBEDMM
C[C@](O)(CO)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000619811567	356228293	/nfs/dbraw/zinc/22/82/93/356228293.db2.gz	UJJLGFRVCUQAIZ-GFCCVEGCSA-N	-1	1	250.254	-0.263	20	30		CBEDMM
CCN(C[C@H](C)C#N)S(=O)(=O)[N-][C@@H]1COCCC1=O	ZINC000625491981	356469194	/nfs/dbraw/zinc/46/91/94/356469194.db2.gz	ISLYDLVBQAFPPL-NXEZZACHSA-N	-1	1	289.357	-0.340	20	30		CBEDMM
N#CCC1(CS(=O)(=O)[N-][C@@H]2COCCC2=O)CC1	ZINC000625493919	356470122	/nfs/dbraw/zinc/47/01/22/356470122.db2.gz	XYNBBLHQTWVBMO-SECBINFHSA-N	-1	1	272.326	-0.042	20	30		CBEDMM
C#CCO[N-]C(=O)[C@H]1CCCN(S(=O)(=O)CC)C1	ZINC000291339324	372960068	/nfs/dbraw/zinc/96/00/68/372960068.db2.gz	VSMGKARAUBSVHL-JTQLQIEISA-N	-1	1	274.342	-0.271	20	30		CBEDMM
C=CC[C@@H](CO)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000185921109	220229406	/nfs/dbraw/zinc/22/94/06/220229406.db2.gz	SSBIZROEVDBJAI-VIFPVBQESA-N	-1	1	288.325	-0.146	20	30		CBEDMM
CN(C)c1nc(C(=O)N(CC#N)CC#N)cc(=O)[n-]1	ZINC000564519827	374326472	/nfs/dbraw/zinc/32/64/72/374326472.db2.gz	XUDUEJGJXBKDER-UHFFFAOYSA-N	-1	1	260.257	-0.262	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCn2ncnn2)cc1[O-]	ZINC000442643586	208357329	/nfs/dbraw/zinc/35/73/29/208357329.db2.gz	CXKGQCDQMJZDQB-UHFFFAOYSA-N	-1	1	258.241	-0.320	20	30		CBEDMM
COC(=O)[C@@H](CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC000442641277	208358449	/nfs/dbraw/zinc/35/84/49/208358449.db2.gz	CKOTZVPSHDYFNA-SECBINFHSA-N	-1	1	264.237	-0.472	20	30		CBEDMM
COC(=O)[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@H](C)O	ZINC000442806981	208367043	/nfs/dbraw/zinc/36/70/43/208367043.db2.gz	CMXRXXDGDXOLFY-CPCISQLKSA-N	-1	1	278.264	-0.084	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@H](CC(=O)OC)C(=O)OC	ZINC000293091845	220312843	/nfs/dbraw/zinc/31/28/43/220312843.db2.gz	SZLIJAKXMIAWTP-SECBINFHSA-N	-1	1	293.341	-0.023	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](c2nc(=O)[nH][nH]2)C1	ZINC000289435605	220303726	/nfs/dbraw/zinc/30/37/26/220303726.db2.gz	OBAKBDAIVLRZGK-NXEZZACHSA-N	-1	1	279.344	-0.032	20	30		CBEDMM
C=CCNC(=O)C[N-]S(=O)(=O)c1c(C)onc1N	ZINC000290838009	220307741	/nfs/dbraw/zinc/30/77/41/220307741.db2.gz	VEGKYLOSUOLRMR-UHFFFAOYSA-N	-1	1	274.302	-0.854	20	30		CBEDMM
CCN(CCC#N)S(=O)(=O)[N-][C@@H](COC)C(=O)OC	ZINC000336895735	220387126	/nfs/dbraw/zinc/38/71/26/220387126.db2.gz	MZXGEYQGVFSYDR-VIFPVBQESA-N	-1	1	293.345	-0.756	20	30		CBEDMM
C=CC[C@@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000337076226	220392295	/nfs/dbraw/zinc/39/22/95/220392295.db2.gz	QTFFHDYGVGXGHL-VIFPVBQESA-N	-1	1	279.296	-0.430	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2O)cc1[O-]	ZINC000516783433	420363761	/nfs/dbraw/zinc/36/37/61/420363761.db2.gz	HOSRXDYSCLMGKJ-MWLCHTKSSA-N	-1	1	296.304	-0.848	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CC[C@@H](C(N)=O)O2)o1	ZINC000287690878	230209079	/nfs/dbraw/zinc/20/90/79/230209079.db2.gz	FHIACHPBQHLHPD-IUCAKERBSA-N	-1	1	299.308	-0.538	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)[C@H]2CCCO2)o1	ZINC000528482443	269624250	/nfs/dbraw/zinc/62/42/50/269624250.db2.gz	BTMPEXGLCLMMBN-NXEZZACHSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
CCn1cc(S(=O)(=O)[N-]CC#N)c([N+](=O)[O-])n1	ZINC000435932485	330666026	/nfs/dbraw/zinc/66/60/26/330666026.db2.gz	CAXHGSKWPWGXAS-UHFFFAOYSA-N	-1	1	259.247	-0.387	20	30		CBEDMM
C[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)S(C)(=O)=O	ZINC000561539767	327401511	/nfs/dbraw/zinc/40/15/11/327401511.db2.gz	PCNOOXINJHPILQ-ZETCQYMHSA-N	-1	1	292.338	-0.137	20	30		CBEDMM
C=CCNC(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344673454	526570301	/nfs/dbraw/zinc/57/03/01/526570301.db2.gz	OPBVPQSZPYOHOJ-UHFFFAOYSA-N	-1	1	269.282	-0.268	20	30		CBEDMM
CCN(C[C@H](C)C#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000727851385	582142352	/nfs/dbraw/zinc/14/23/52/582142352.db2.gz	GWZAFQNMESMTKT-SNVBAGLBSA-N	-1	1	278.312	-0.065	20	30		CBEDMM
O=c1nc(N=NC2CN3CCC2CC3)nc2[nH][n-]cc1-2	ZINC000731158071	582152246	/nfs/dbraw/zinc/15/22/46/582152246.db2.gz	ZEKGWKQQOHSDRE-UHFFFAOYSA-N	-1	1	273.300	-0.075	20	30		CBEDMM
CC(C)[C@@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733153088	582161655	/nfs/dbraw/zinc/16/16/55/582161655.db2.gz	DWQVDEUCLNPMKB-SECBINFHSA-N	-1	1	264.285	-0.409	20	30		CBEDMM
C#Cc1ccc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)nc1	ZINC000735389689	582181538	/nfs/dbraw/zinc/18/15/38/582181538.db2.gz	GNFNNLDNTJOLRT-NSHDSACASA-N	-1	1	284.279	-0.210	20	30		CBEDMM
Cc1nonc1C(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000737546420	582242496	/nfs/dbraw/zinc/24/24/96/582242496.db2.gz	BNNWYYNNNMQOFS-UHFFFAOYSA-N	-1	1	286.215	-0.595	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)[C@@H]2CCCOC2)nc1-c1nn[nH]n1	ZINC000737703846	582247635	/nfs/dbraw/zinc/24/76/35/582247635.db2.gz	BXWZCLFWQNAKJZ-ZCFIWIBFSA-N	-1	1	288.271	-0.173	20	30		CBEDMM
C#CC[N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OC	ZINC000750978985	582292288	/nfs/dbraw/zinc/29/22/88/582292288.db2.gz	ZETDGVNHHYEYIN-UHFFFAOYSA-N	-1	1	257.271	-0.584	20	30		CBEDMM
Cn1nncc1C=NN=C1[N-]S(=O)(=O)c2ccccc21	ZINC000751131139	582292513	/nfs/dbraw/zinc/29/25/13/582292513.db2.gz	RTLZBVMPSQJKBF-UHFFFAOYSA-N	-1	1	290.308	-0.112	20	30		CBEDMM
O=C([O-])Cn1cc(C=NNC2=N[C@@H]3CCCC[C@@H]3N2)nn1	ZINC000753934218	582298137	/nfs/dbraw/zinc/29/81/37/582298137.db2.gz	HNWYUZXCVRYUKH-AOOOYVTPSA-N	-1	1	291.315	-0.443	20	30		CBEDMM
Nc1ncccc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000764687285	582324277	/nfs/dbraw/zinc/32/42/77/582324277.db2.gz	OLEOFYGBOQCRKN-UHFFFAOYSA-N	-1	1	270.256	-0.145	20	30		CBEDMM
O=C1N=C(N=NC2CCN(Cc3ccccc3)C2)[N-]C1=O	ZINC000765592670	582328154	/nfs/dbraw/zinc/32/81/54/582328154.db2.gz	JBIVBLOTPWUMRY-UHFFFAOYSA-N	-1	1	285.307	-0.150	20	30		CBEDMM
CC(CC1CCOCC1)N=NC1=NC(=O)C(=O)[N-]1	ZINC000765593802	582328316	/nfs/dbraw/zinc/32/83/16/582328316.db2.gz	QBAHPUQGNYAMCE-UHFFFAOYSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
CC(C)(C)n1nnnc1Cn1ccc(C=N[O-])nc1=O	ZINC000766064515	582329709	/nfs/dbraw/zinc/32/97/09/582329709.db2.gz	PJGSMKFDZKKDNG-UHFFFAOYSA-N	-1	1	277.288	-0.159	20	30		CBEDMM
C#C[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)[C@H]1CCCO1	ZINC000772887932	582345770	/nfs/dbraw/zinc/34/57/70/582345770.db2.gz	XMYVCISWUVLRBJ-WDEREUQCSA-N	-1	1	291.307	-0.776	20	30		CBEDMM
C#CCOCC[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000784453132	582374091	/nfs/dbraw/zinc/37/40/91/582374091.db2.gz	ASZLJXGDKNSRGZ-UHFFFAOYSA-N	-1	1	287.293	-0.006	20	30		CBEDMM
C=CCCN(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000786224461	582378286	/nfs/dbraw/zinc/37/82/86/582378286.db2.gz	WYMGIQUPNGMMBY-UHFFFAOYSA-N	-1	1	251.286	-0.039	20	30		CBEDMM
N#Cc1ccc(C(=O)NC[C@@H]2CC(C(N)=O)=NO2)cc1[O-]	ZINC000793900958	582399402	/nfs/dbraw/zinc/39/94/02/582399402.db2.gz	FDYNDUOZHZAGCE-VIFPVBQESA-N	-1	1	288.263	-0.376	20	30		CBEDMM
COC(=O)C[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@H]1C	ZINC000794526635	582405797	/nfs/dbraw/zinc/40/57/97/582405797.db2.gz	SSJXMCYLJXHDRR-NKWVEPMBSA-N	-1	1	280.284	-0.446	20	30		CBEDMM
COC(=O)c1ccc(C(=O)OCC(=O)NCC#N)[n-]1	ZINC000796363700	582411688	/nfs/dbraw/zinc/41/16/88/582411688.db2.gz	WSUGEKPMNKFBQH-UHFFFAOYSA-N	-1	1	265.225	-0.402	20	30		CBEDMM
C#CCNC(=O)COC(=O)c1ccc(C(=O)OC)[n-]1	ZINC000796370294	582411722	/nfs/dbraw/zinc/41/17/22/582411722.db2.gz	WQPWTGSFHKULLO-UHFFFAOYSA-N	-1	1	264.237	-0.293	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-][C@@H](CC(=O)OC)C(=O)OC	ZINC000804945089	582430984	/nfs/dbraw/zinc/43/09/84/582430984.db2.gz	PJQBAKBLVJPHCW-VIFPVBQESA-N	-1	1	291.325	-0.576	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-][C@H](CC(=O)OC)C(=O)OC	ZINC000804945088	582430992	/nfs/dbraw/zinc/43/09/92/582430992.db2.gz	PJQBAKBLVJPHCW-SECBINFHSA-N	-1	1	291.325	-0.576	20	30		CBEDMM
CCS(=O)(=O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000804985480	582431036	/nfs/dbraw/zinc/43/10/36/582431036.db2.gz	TXRXYUDHQSUEQD-UHFFFAOYSA-N	-1	1	292.338	-0.136	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)[C@H]1SC	ZINC000807979249	582440754	/nfs/dbraw/zinc/44/07/54/582440754.db2.gz	DLGAUVIVCOMCLZ-RNFRBKRXSA-N	-1	1	270.314	-0.515	20	30		CBEDMM
C#CCOCC[N-]S(=O)(=O)c1c(C)onc1N	ZINC000809831327	582446582	/nfs/dbraw/zinc/44/65/82/582446582.db2.gz	CYEHWHVUSSQJIS-UHFFFAOYSA-N	-1	1	259.287	-0.507	20	30		CBEDMM
CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1cc[nH]n1	ZINC000814843282	582458325	/nfs/dbraw/zinc/45/83/25/582458325.db2.gz	RHTZDHUQQIQRHP-UHFFFAOYSA-N	-1	1	258.245	-0.009	20	30		CBEDMM
Cc1nccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)n1	ZINC000814842803	582458363	/nfs/dbraw/zinc/45/83/63/582458363.db2.gz	FLZYERCOHCSSQM-UHFFFAOYSA-N	-1	1	270.256	-0.024	20	30		CBEDMM
COC1(CC(C)N=NC2=NC(=O)C(=O)[N-]2)CCC1	ZINC000814890597	582459117	/nfs/dbraw/zinc/45/91/17/582459117.db2.gz	YOYOYZZJPZZXPE-UHFFFAOYSA-N	-1	1	252.274	-0.077	20	30		CBEDMM
C#CCCCNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000819692958	582538238	/nfs/dbraw/zinc/53/82/38/582538238.db2.gz	LFALIFUGXVTRQS-UHFFFAOYSA-N	-1	1	292.324	-0.047	20	30		CBEDMM
C#CCCCNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000819692958	582538241	/nfs/dbraw/zinc/53/82/41/582538241.db2.gz	LFALIFUGXVTRQS-UHFFFAOYSA-N	-1	1	292.324	-0.047	20	30		CBEDMM
C#CCCCCNC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819693450	582538422	/nfs/dbraw/zinc/53/84/22/582538422.db2.gz	SEGBSLPTGHQIJJ-UHFFFAOYSA-N	-1	1	274.288	-0.622	20	30		CBEDMM
C=C(C)COCCNC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819722998	582538961	/nfs/dbraw/zinc/53/89/61/582538961.db2.gz	TYKLFAMGBDGHJE-UHFFFAOYSA-N	-1	1	292.303	-0.833	20	30		CBEDMM
C=CCSCCNC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819759536	582540944	/nfs/dbraw/zinc/54/09/44/582540944.db2.gz	ZBVBPBLBYAFRKY-UHFFFAOYSA-N	-1	1	294.344	-0.506	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)[C@]12CCCO2	ZINC000819812363	582542634	/nfs/dbraw/zinc/54/26/34/582542634.db2.gz	LNIUBRSFJHRXNU-PRHODGIISA-N	-1	1	280.284	-0.698	20	30		CBEDMM
C[C@H](CN1CCN(C)CC1)NC(=O)[C@@](C)(C#N)CC(=O)[O-]	ZINC000820095576	582551876	/nfs/dbraw/zinc/55/18/76/582551876.db2.gz	IOYYVSLMZMFWPK-BXUZGUMPSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
C[C@@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)O1	ZINC000820674010	582579875	/nfs/dbraw/zinc/57/98/75/582579875.db2.gz	AMHPNTWKVMNFKB-VDTYLAMSSA-N	-1	1	288.271	-0.033	20	30		CBEDMM
CS(=O)(=O)NN=Cc1ccc(-c2nn[n-]n2)s1	ZINC000821936990	582623821	/nfs/dbraw/zinc/62/38/21/582623821.db2.gz	IPSSFGCNJPVSLK-UHFFFAOYSA-N	-1	1	272.315	-0.189	20	30		CBEDMM
Cn1cc(C#N)cc1C(=O)n1ncc(-c2nn[n-]n2)c1N	ZINC000822669987	582643193	/nfs/dbraw/zinc/64/31/93/582643193.db2.gz	XPNYLDRPHDQPNJ-UHFFFAOYSA-N	-1	1	283.255	-0.456	20	30		CBEDMM
Cn1ccnc(NN=Cc2ccc(-c3nnn[n-]3)o2)c1=O	ZINC000822694182	582644011	/nfs/dbraw/zinc/64/40/11/582644011.db2.gz	YCDSNPODJCJJJN-UHFFFAOYSA-N	-1	1	286.255	-0.001	20	30		CBEDMM
Cn1ccnc(NN=Cc2ccc(-c3nn[n-]n3)o2)c1=O	ZINC000822694182	582644013	/nfs/dbraw/zinc/64/40/13/582644013.db2.gz	YCDSNPODJCJJJN-UHFFFAOYSA-N	-1	1	286.255	-0.001	20	30		CBEDMM
CC#CCNC(=O)Cc1noc(C)c1-c1nnn[n-]1	ZINC000823937300	582683292	/nfs/dbraw/zinc/68/32/92/582683292.db2.gz	QONPIVGGETYWPK-UHFFFAOYSA-N	-1	1	260.257	-0.155	20	30		CBEDMM
CC#CCNC(=O)Cc1noc(C)c1-c1nn[n-]n1	ZINC000823937300	582683295	/nfs/dbraw/zinc/68/32/95/582683295.db2.gz	QONPIVGGETYWPK-UHFFFAOYSA-N	-1	1	260.257	-0.155	20	30		CBEDMM
CC(=O)OCCCCn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000824011263	582684826	/nfs/dbraw/zinc/68/48/26/582684826.db2.gz	ZZHUTLCDRLOUOA-UHFFFAOYSA-N	-1	1	290.287	-0.140	20	30		CBEDMM
CC(C)[C@@H](O)CC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000824206917	582690193	/nfs/dbraw/zinc/69/01/93/582690193.db2.gz	LURXUZHPZBEUDH-ZETCQYMHSA-N	-1	1	290.287	-0.193	20	30		CBEDMM
C#CCO[N-]C(=O)CCc1cccc(S(N)(=O)=O)c1	ZINC000825137801	582726265	/nfs/dbraw/zinc/72/62/65/582726265.db2.gz	RQIYKZDWRGHDMW-UHFFFAOYSA-N	-1	1	282.321	-0.052	20	30		CBEDMM
CCCS(=O)(=O)CCn1cnc(C#N)c1-c1nn[n-]n1	ZINC000825341571	582732595	/nfs/dbraw/zinc/73/25/95/582732595.db2.gz	FLVXZTRCFMFRDC-UHFFFAOYSA-N	-1	1	295.328	-0.240	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@](C)(CCC)C(=O)[O-])CC1	ZINC000825619304	582742676	/nfs/dbraw/zinc/74/26/76/582742676.db2.gz	KCZFWXGBKATKGZ-OAHLLOKOSA-N	-1	1	295.383	-0.003	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN[C@@](C)(C(=O)[O-])C1CC1	ZINC000825687778	582744248	/nfs/dbraw/zinc/74/42/48/582744248.db2.gz	WNBWVSFDDLOPTF-GFCCVEGCSA-N	-1	1	269.301	-0.159	20	30		CBEDMM
C=CCn1c(S[C@H](C)C(=O)NCC(=O)[O-])n[nH]c1=O	ZINC000825711109	582744865	/nfs/dbraw/zinc/74/48/65/582744865.db2.gz	PBUNIQPZDGQSNX-ZCFIWIBFSA-N	-1	1	286.313	-0.149	20	30		CBEDMM
CN1CCC[C@@H](Cn2cnc(-c3nn[n-]n3)c2C#N)C1=O	ZINC000826028971	582755836	/nfs/dbraw/zinc/75/58/36/582755836.db2.gz	LIDPUSSAUMGAFJ-QMMMGPOBSA-N	-1	1	286.299	-0.197	20	30		CBEDMM
N#Cc1cc(Cn2cnc(-c3nn[n-]n3)n2)ccn1	ZINC000826384453	582770385	/nfs/dbraw/zinc/77/03/85/582770385.db2.gz	WJHNBSLAIKHYFP-UHFFFAOYSA-N	-1	1	253.229	-0.227	20	30		CBEDMM
NC(=O)CON=Cc1ccc(-c2nn[n-]n2)s1	ZINC000826391649	582771294	/nfs/dbraw/zinc/77/12/94/582771294.db2.gz	VGASTIZZYCRPAC-UHFFFAOYSA-N	-1	1	252.259	-0.236	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)[C@@H]2CN(C(=O)[O-])CCO2)CC1	ZINC000828459030	582857353	/nfs/dbraw/zinc/85/73/53/582857353.db2.gz	HJOJUTVNVLSKCY-JTQLQIEISA-N	-1	1	296.327	-0.531	20	30		CBEDMM
C=CCn1cc(C(=O)OCc2nc(=O)n(C)[n-]2)nn1	ZINC000830120200	582920726	/nfs/dbraw/zinc/92/07/26/582920726.db2.gz	MUVCJLSISFLHIE-UHFFFAOYSA-N	-1	1	264.245	-0.757	20	30		CBEDMM
C#CCCN1CCN(CCc2cn(CC(=O)[O-])nn2)CC1	ZINC000833362551	583063950	/nfs/dbraw/zinc/06/39/50/583063950.db2.gz	YCGIVAGMTRCGRH-UHFFFAOYSA-N	-1	1	291.355	-0.454	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@@H](C)N1CCC(O)(C(=O)[O-])CC1	ZINC000833376626	583064775	/nfs/dbraw/zinc/06/47/75/583064775.db2.gz	KQGHGPWJBPFLLY-SECBINFHSA-N	-1	1	299.327	-0.702	20	30		CBEDMM
C=CCNC(=O)[C@H](C)N1CCC([C@H](O)C(=O)[O-])CC1	ZINC000833377251	583065088	/nfs/dbraw/zinc/06/50/88/583065088.db2.gz	SUGCTDPUCUZNSS-ONGXEEELSA-N	-1	1	270.329	-0.165	20	30		CBEDMM
C=CCO[N-]C(=O)[C@H]1CC(=O)N(c2cn[nH]c2)C1	ZINC000837047551	583144116	/nfs/dbraw/zinc/14/41/16/583144116.db2.gz	GYZPGETZIWPBDC-QMMMGPOBSA-N	-1	1	250.258	-0.004	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@H](C)C(=O)OC)C(=O)OC	ZINC000841539938	583171918	/nfs/dbraw/zinc/17/19/18/583171918.db2.gz	HWVMBVNAANILCM-DTWKUNHWSA-N	-1	1	291.325	-0.720	20	30		CBEDMM
COC(=O)c1c(C)[n-]nc1S(=O)(=O)O[C@H]1CNOC1	ZINC000845931012	583343265	/nfs/dbraw/zinc/34/32/65/583343265.db2.gz	MJJDPMPJXRWRIB-LURJTMIESA-N	-1	1	291.285	-0.887	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)[N-]OCCN1CCCC1=O	ZINC000856039848	583654024	/nfs/dbraw/zinc/65/40/24/583654024.db2.gz	JZMLIUMGYWZDTM-LBPRGKRZSA-N	-1	1	279.340	-0.246	20	30		CBEDMM
C#CC[C@@H](COC)[N-]S(=O)(=O)c1c(C)onc1N	ZINC000859430128	583720548	/nfs/dbraw/zinc/72/05/48/583720548.db2.gz	MJDOIQNLHHFICA-QMMMGPOBSA-N	-1	1	273.314	-0.118	20	30		CBEDMM
COCCC(N=NC1=NCC(=O)[N-]1)C1CCOCC1	ZINC000863175739	583833079	/nfs/dbraw/zinc/83/30/79/583833079.db2.gz	QJDYNRBYNCPUPR-UHFFFAOYSA-N	-1	1	268.317	-0.119	20	30		CBEDMM
C#CC[C@@H](CCOC)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867568030	583958115	/nfs/dbraw/zinc/95/81/15/583958115.db2.gz	CPCLZMZTWGHVHU-VIFPVBQESA-N	-1	1	282.387	-0.023	20	30		CBEDMM
C#CCO[N-]C(=O)C[C@H](O)CNC(=O)OC(C)(C)C	ZINC000869252595	583996589	/nfs/dbraw/zinc/99/65/89/583996589.db2.gz	JZJUZFVGFOOMAS-VIFPVBQESA-N	-1	1	272.301	-0.057	20	30		CBEDMM
C#CCCN(CCOC)C(=O)CCc1nn[n-]n1	ZINC000869309853	583997444	/nfs/dbraw/zinc/99/74/44/583997444.db2.gz	SAIQFLANWMAWQZ-UHFFFAOYSA-N	-1	1	251.290	-0.369	20	30		CBEDMM
O=C1N=C(N=NC2CCCN3CCSC[C@@H]23)[N-]C1=O	ZINC000872361373	584056086	/nfs/dbraw/zinc/05/60/86/584056086.db2.gz	YLEWMBGLZYCEPO-QMMMGPOBSA-N	-1	1	281.341	-0.844	20	30		CBEDMM
C#CCN1CCC(C(=O)N(C)Cc2nc(=O)o[n-]2)CC1	ZINC000880387774	584270219	/nfs/dbraw/zinc/27/02/19/584270219.db2.gz	CTWIGYBVGRQEKN-UHFFFAOYSA-N	-1	1	278.312	-0.334	20	30		CBEDMM
C#CC1(F)CN(C(=O)c2coc(S(=O)(=O)[N-]C)c2)C1	ZINC000881942329	584301716	/nfs/dbraw/zinc/30/17/16/584301716.db2.gz	YFNBCZXLPQDKKU-UHFFFAOYSA-N	-1	1	286.284	-0.015	20	30		CBEDMM
C#CC[C@@H](CO)[N-]S(=O)(=O)c1c[nH]nc1Cl	ZINC000882339219	584314072	/nfs/dbraw/zinc/31/40/72/584314072.db2.gz	BCGJOEKYHXYLDW-LURJTMIESA-N	-1	1	263.706	-0.274	20	30		CBEDMM
CN(C)CCN(CC(=O)[O-])S(=O)(=O)CCCC#N	ZINC000739606461	597005597	/nfs/dbraw/zinc/00/55/97/597005597.db2.gz	UUUQMYGGALLAGS-UHFFFAOYSA-N	-1	1	277.346	-0.432	20	30		CBEDMM
N#CCNC(=O)COC(=O)c1sccc1-c1nn[n-]n1	ZINC000737696615	598542810	/nfs/dbraw/zinc/54/28/10/598542810.db2.gz	SDCMBYPWXCKXHP-UHFFFAOYSA-N	-1	1	292.280	-0.275	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@H](C)N1CC[C@H](CNC(=O)[O-])C1	ZINC000738494814	601940997	/nfs/dbraw/zinc/94/09/97/601940997.db2.gz	FDPSHHHMRWDPDR-VHSXEESVSA-N	-1	1	298.343	-0.024	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@@H](C)N1CC[C@@H](CNC(=O)[O-])C1	ZINC000738494815	601941472	/nfs/dbraw/zinc/94/14/72/601941472.db2.gz	FDPSHHHMRWDPDR-ZJUUUORDSA-N	-1	1	298.343	-0.024	20	30		CBEDMM
N#CC(C(=O)COCCNC(=O)[O-])C(=O)NC1CC1	ZINC000740303973	602676151	/nfs/dbraw/zinc/67/61/51/602676151.db2.gz	ONDSBSMQWDLSAR-QMMMGPOBSA-N	-1	1	269.257	-0.742	20	30		CBEDMM
C#CCN(C)[C@@H]1CCN(C(=O)c2c[n-]n3c2nccc3=O)C1	ZINC000972495448	613087808	/nfs/dbraw/zinc/08/78/08/613087808.db2.gz	PEONGUIAOIZMGP-LLVKDONJSA-N	-1	1	299.334	-0.198	20	30		CBEDMM
C=CCCN1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC000949111488	613512951	/nfs/dbraw/zinc/51/29/51/613512951.db2.gz	YNQMVEWNUSXZII-UHFFFAOYSA-N	-1	1	279.300	-0.383	20	30		CBEDMM
CC#CCN1CC([C@H](C)NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000970059288	613540653	/nfs/dbraw/zinc/54/06/53/613540653.db2.gz	NBBRRKAQDLWBFI-QMMMGPOBSA-N	-1	1	291.311	-0.644	20	30		CBEDMM
CC#CCN1C[C@@H](O)[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC000957985089	613613565	/nfs/dbraw/zinc/61/35/65/613613565.db2.gz	DCWUMGUCRSAKHQ-WDEREUQCSA-N	-1	1	292.339	-0.530	20	30		CBEDMM
CC#CCN1C[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])[C@H](O)C1	ZINC000957985086	613615517	/nfs/dbraw/zinc/61/55/17/613615517.db2.gz	DCWUMGUCRSAKHQ-GHMZBOCLSA-N	-1	1	292.339	-0.530	20	30		CBEDMM
C=CCN1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)CC1	ZINC000951777321	613708088	/nfs/dbraw/zinc/70/80/88/613708088.db2.gz	HYAXRGNEUVAQHA-UHFFFAOYSA-N	-1	1	292.339	-0.743	20	30		CBEDMM
C=CCN1C[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C(C)(C)C1	ZINC000974780759	613812466	/nfs/dbraw/zinc/81/24/66/613812466.db2.gz	UQMPRXWATJKVKG-MRVPVSSYSA-N	-1	1	293.327	-0.091	20	30		CBEDMM
C#CCOCCC(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907475023	656509923	/nfs/dbraw/zinc/50/99/23/656509923.db2.gz	MOQHEXSVDWYUIL-VIFPVBQESA-N	-1	1	281.341	-0.144	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC000998751365	656579560	/nfs/dbraw/zinc/57/95/60/656579560.db2.gz	GNVDLDUDBMWREP-DTWKUNHWSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
C=CC[C@H](CO)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC000912548763	657284980	/nfs/dbraw/zinc/28/49/80/657284980.db2.gz	AHEWPGMWGQDTEZ-SSDOTTSWSA-N	-1	1	289.313	-0.588	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCC(c2nn[n-]n2)CC1	ZINC000913746113	657600884	/nfs/dbraw/zinc/60/08/84/657600884.db2.gz	KEPCVYLEDGVVFN-LLVKDONJSA-N	-1	1	251.290	-0.157	20	30		CBEDMM
COC(=O)[C@@H](F)C[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000916260545	657769611	/nfs/dbraw/zinc/76/96/11/657769611.db2.gz	LMCSEHIITIPBSL-ZETCQYMHSA-N	-1	1	266.294	-0.033	20	30		CBEDMM
O=C(C#CC1CC1)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001018826651	657849335	/nfs/dbraw/zinc/84/93/35/657849335.db2.gz	JGFAIAIBXHGCGH-JTQLQIEISA-N	-1	1	275.312	-0.386	20	30		CBEDMM
C=C(Cl)CN[C@H]1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001019094698	657863969	/nfs/dbraw/zinc/86/39/69/657863969.db2.gz	IQCHRWOEMQASER-ZETCQYMHSA-N	-1	1	299.718	-0.161	20	30		CBEDMM
O=C(C#CC1CC1)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC000968626943	658936773	/nfs/dbraw/zinc/93/67/73/658936773.db2.gz	JGFAIAIBXHGCGH-SNVBAGLBSA-N	-1	1	275.312	-0.386	20	30		CBEDMM
N#C[C@@H]1CCCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000928224070	659002079	/nfs/dbraw/zinc/00/20/79/659002079.db2.gz	HWAVVQXAGFIKIT-JTQLQIEISA-N	-1	1	276.296	-0.311	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC000980847586	659296702	/nfs/dbraw/zinc/29/67/02/659296702.db2.gz	GUEAYBBZSKUTKM-JTQLQIEISA-N	-1	1	292.343	-0.698	20	30		CBEDMM
C[C@H](C#N)C(=O)N1C[C@@H](NCc2n[nH]c(=O)[n-]2)C(C)(C)C1	ZINC000995579881	659904504	/nfs/dbraw/zinc/90/45/04/659904504.db2.gz	JWFVAKCYCRUCTP-RKDXNWHRSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
CC#CCN1C[C@@H](C)[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001080049461	805957419	/nfs/dbraw/zinc/95/74/19/805957419.db2.gz	IOJHEKCYCHWWHD-RKDXNWHRSA-N	-1	1	291.311	-0.644	20	30		CBEDMM
C#CCCN1C[C@@H](NC(=O)c2[nH]nc(C)c2[O-])[C@H](OC)C1	ZINC001081543705	806095975	/nfs/dbraw/zinc/09/59/75/806095975.db2.gz	HCOBZPKHENCNQR-GHMZBOCLSA-N	-1	1	292.339	-0.124	20	30		CBEDMM
C#CCCN1CC[C@H]1CN(C)C(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001085700876	806597952	/nfs/dbraw/zinc/59/79/52/806597952.db2.gz	ZVQSSVDGQQLHGL-VIFPVBQESA-N	-1	1	291.311	-0.548	20	30		CBEDMM
C#CCN1CCC[C@@H]1CNC(=O)c1c[n-]n2c1nccc2=O	ZINC001028186395	799114169	/nfs/dbraw/zinc/11/41/69/799114169.db2.gz	KMZXVHCDUIXJNL-LLVKDONJSA-N	-1	1	299.334	-0.150	20	30		CBEDMM
CC#CCN1CC(NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001031250159	799462863	/nfs/dbraw/zinc/46/28/63/799462863.db2.gz	WALLBCZGLQUFGP-UHFFFAOYSA-N	-1	1	292.295	-0.666	20	30		CBEDMM
C#CCN1CC[C@H](N(C)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033230743	799730610	/nfs/dbraw/zinc/73/06/10/799730610.db2.gz	UKUTUPNOAKMQAZ-QMMMGPOBSA-N	-1	1	277.284	-0.938	20	30		CBEDMM
C#CCN1CC[C@@H](N(C)C(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001033324276	799738720	/nfs/dbraw/zinc/73/87/20/799738720.db2.gz	QMKSGOBBTDSYIM-SNVBAGLBSA-N	-1	1	290.323	-0.735	20	30		CBEDMM
C#CCCN1CC[C@H]1CNC(=O)c1cnc([O-])n(C)c1=O	ZINC001038583651	801215066	/nfs/dbraw/zinc/21/50/66/801215066.db2.gz	OMJBSYWQQPTVBH-JTQLQIEISA-N	-1	1	290.323	-0.687	20	30		CBEDMM
C#CCN1CC(N(C)C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001044181469	801627355	/nfs/dbraw/zinc/62/73/55/801627355.db2.gz	WSLBFOCEEILVFN-UHFFFAOYSA-N	-1	1	292.295	-0.714	20	30		CBEDMM
C#CCN1CC2(C1)CN(C(=O)c1ncccc1[O-])CCO2	ZINC001053232394	802241819	/nfs/dbraw/zinc/24/18/19/802241819.db2.gz	LSTYHSFFBOXUEU-UHFFFAOYSA-N	-1	1	287.319	-0.053	20	30		CBEDMM
CC(=O)N[C@H](CC(C)C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001144688753	814777921	/nfs/dbraw/zinc/77/79/21/814777921.db2.gz	QOFLFQGMYQZCLB-SSDOTTSWSA-N	-1	1	298.303	-0.254	20	30		CBEDMM
N#CC1(CC(=O)NCc2nn[n-]n2)CCOCC1	ZINC001143974560	814771849	/nfs/dbraw/zinc/77/18/49/814771849.db2.gz	SUZDUXPSNRDCOZ-UHFFFAOYSA-N	-1	1	250.262	-0.474	20	30		CBEDMM
COC(=O)C[C@H](C)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001144370847	814775717	/nfs/dbraw/zinc/77/57/17/814775717.db2.gz	OQWZSYBLHUSOQG-RXMQYKEDSA-N	-1	1	285.260	-0.216	20	30		CBEDMM
COCCOCCS(=O)(=O)[N-]c1cnn(CC#N)c1	ZINC001322985319	803962660	/nfs/dbraw/zinc/96/26/60/803962660.db2.gz	MYXJATQMBWQIBV-UHFFFAOYSA-N	-1	1	288.329	-0.189	20	30		CBEDMM
C#CCN1CCC2(CN(C(=O)c3n[nH]c(=O)[n-]c3=O)C2)C1	ZINC001072897983	805345415	/nfs/dbraw/zinc/34/54/15/805345415.db2.gz	BVTGWZKTNGGOCW-UHFFFAOYSA-N	-1	1	289.295	-0.936	20	30		CBEDMM
C#CCN1CCCO[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC001073576219	805392598	/nfs/dbraw/zinc/39/25/98/805392598.db2.gz	ZXAGKSLZCXFIGW-NSHDSACASA-N	-1	1	292.339	-0.122	20	30		CBEDMM
C=CCCO[C@@H](C)C(=O)N[C@H](COC)c1nn[n-]n1	ZINC001155068898	815260085	/nfs/dbraw/zinc/26/00/85/815260085.db2.gz	MMQIJOWCDKYKIX-DTWKUNHWSA-N	-1	1	269.305	-0.015	20	30		CBEDMM
N#C[C@H](NC(=O)c1[n-][nH]c2cc(=O)ccc1-2)C(N)=O	ZINC001155273071	815275156	/nfs/dbraw/zinc/27/51/56/815275156.db2.gz	HHTCZXUCUZZHSI-QMMMGPOBSA-N	-1	1	259.225	-0.624	20	30		CBEDMM
C#CCCCC(=O)N1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001112802898	811598919	/nfs/dbraw/zinc/59/89/19/811598919.db2.gz	GSOUDCQSDRWQRU-UHFFFAOYSA-N	-1	1	291.355	-0.444	20	30		CBEDMM
C#CCN(CC1CC1)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC001116366820	812250047	/nfs/dbraw/zinc/25/00/47/812250047.db2.gz	XLVPHUIDQRJHPZ-UHFFFAOYSA-N	-1	1	275.308	-0.202	20	30		CBEDMM
C=C[C@@H](COC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001116648448	812290431	/nfs/dbraw/zinc/29/04/31/812290431.db2.gz	LJRYAEYYDOYEME-VIFPVBQESA-N	-1	1	267.285	-0.756	20	30		CBEDMM
Cn1[n-]c(CN2CCN(CCC#N)CC2)nc1=O	ZINC001119313957	812751381	/nfs/dbraw/zinc/75/13/81/812751381.db2.gz	WQDPSYFXDRLFBK-UHFFFAOYSA-N	-1	1	250.306	-0.860	20	30		CBEDMM
Cn1c(=O)[n-]c(NCCN2CC=CCC2)c(C#N)c1=O	ZINC001120841914	813022386	/nfs/dbraw/zinc/02/23/86/813022386.db2.gz	BOKOCPVFMNPDQR-UHFFFAOYSA-N	-1	1	275.312	-0.381	20	30		CBEDMM
CCN(C(=O)c1[nH]c(=O)[n-]c(=O)c1N)[C@@H](C)C#N	ZINC001131635647	814048876	/nfs/dbraw/zinc/04/88/76/814048876.db2.gz	ZRQQJBRHSHYUPY-YFKPBYRVSA-N	-1	1	251.246	-0.156	20	30		CBEDMM
C=C(Cl)CNCCNC(=O)c1cnc([O-])n(C)c1=O	ZINC001132239258	814113953	/nfs/dbraw/zinc/11/39/53/814113953.db2.gz	CFYOEEDGWQXQMJ-UHFFFAOYSA-N	-1	1	286.719	-0.442	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001136655695	814567782	/nfs/dbraw/zinc/56/77/82/814567782.db2.gz	DVDAIOCTWJWPIX-IUCAKERBSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ccccn1	ZINC001142159665	814698332	/nfs/dbraw/zinc/69/83/32/814698332.db2.gz	WCNQGQICSGYVST-UHFFFAOYSA-N	-1	1	262.229	-0.167	20	30		CBEDMM
CCOC(=O)c1nc([C@H](C)NC(=O)C#CCOC)n[n-]1	ZINC001146864647	814853810	/nfs/dbraw/zinc/85/38/10/814853810.db2.gz	HLSGSLBMADDJAT-QMMMGPOBSA-N	-1	1	280.284	-0.192	20	30		CBEDMM
CCOC(=O)c1nnc([C@H](C)NC(=O)C#CCOC)[n-]1	ZINC001146864647	814853816	/nfs/dbraw/zinc/85/38/16/814853816.db2.gz	HLSGSLBMADDJAT-QMMMGPOBSA-N	-1	1	280.284	-0.192	20	30		CBEDMM
CCOC(=O)c1n[n-]c([C@H](C)NC(=O)C#CCOC)n1	ZINC001146864647	814853825	/nfs/dbraw/zinc/85/38/25/814853825.db2.gz	HLSGSLBMADDJAT-QMMMGPOBSA-N	-1	1	280.284	-0.192	20	30		CBEDMM
COc1nn(C)cc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001147017168	814868467	/nfs/dbraw/zinc/86/84/67/814868467.db2.gz	PPPGQCDXKKIYPG-UHFFFAOYSA-N	-1	1	281.232	-0.749	20	30		CBEDMM
Cc1ccc(C(=O)N([O-])C(=N)c2nonc2N)c(=O)[nH]1	ZINC001147122200	814876386	/nfs/dbraw/zinc/87/63/86/814876386.db2.gz	ZDJZQHULJDYMTK-UHFFFAOYSA-N	-1	1	278.228	-0.082	20	30		CBEDMM
Cn1cc(C(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001147275773	814886382	/nfs/dbraw/zinc/88/63/82/814886382.db2.gz	MUXSVMKRYSFKGM-UHFFFAOYSA-N	-1	1	251.206	-0.758	20	30		CBEDMM
Cc1ncc(CO)c(C(=O)N2CCOC[C@@H]2C#N)c1[O-]	ZINC001147838139	814918676	/nfs/dbraw/zinc/91/86/76/814918676.db2.gz	KGFLVQRAUKZTRS-JTQLQIEISA-N	-1	1	277.280	-0.048	20	30		CBEDMM
C=CCC[C@H](CO)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001297802051	816653040	/nfs/dbraw/zinc/65/30/40/816653040.db2.gz	LTSJHARDDUBIIL-SNVBAGLBSA-N	-1	1	281.312	-0.630	20	30		CBEDMM
C#C[C@@H](C)NS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001309458491	816830739	/nfs/dbraw/zinc/83/07/39/816830739.db2.gz	FEQLKXQFWREUKZ-ZCFIWIBFSA-N	-1	1	257.271	-0.504	20	30		CBEDMM
C#C[C@@H](C)NS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001309458491	816830747	/nfs/dbraw/zinc/83/07/47/816830747.db2.gz	FEQLKXQFWREUKZ-ZCFIWIBFSA-N	-1	1	257.271	-0.504	20	30		CBEDMM
N#CCSCC(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001317053550	816924483	/nfs/dbraw/zinc/92/44/83/816924483.db2.gz	RFOGMZGHSDDWEN-QMMMGPOBSA-N	-1	1	296.356	-0.542	20	30		CBEDMM
CC(N=Nc1nc2[nH][n-]cc-2c(=O)n1)[C@@H]1COCCO1	ZINC001319122041	817168328	/nfs/dbraw/zinc/16/83/28/817168328.db2.gz	WOGZRAUWJYOGBO-QMMMGPOBSA-N	-1	1	278.272	-0.365	20	30		CBEDMM
C#CCOCCC(=O)N(C)[C@@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001319456198	817208044	/nfs/dbraw/zinc/20/80/44/817208044.db2.gz	XVBUOVMWORWOCM-JTQLQIEISA-N	-1	1	295.343	-0.513	20	30		CBEDMM
CCOC(=O)[C@H](CS)[N-]S(=O)(=O)[C@@H](C)C#N	ZINC001193160036	824009173	/nfs/dbraw/zinc/00/91/73/824009173.db2.gz	XFKLKQOQVJYRKN-BQBZGAKWSA-N	-1	1	266.344	-0.321	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CCCC(=O)OC	ZINC001201921142	824338197	/nfs/dbraw/zinc/33/81/97/824338197.db2.gz	OFMBGBRGMDJZAQ-MRVPVSSYSA-N	-1	1	292.313	-0.686	20	30		CBEDMM
COC(=O)CS(=O)(=O)[N-]Cc1ncc(C#N)s1	ZINC001259032724	826089881	/nfs/dbraw/zinc/08/98/81/826089881.db2.gz	LGXHLRWDPVQJHH-UHFFFAOYSA-N	-1	1	275.311	-0.393	20	30		CBEDMM
COC(=O)n1ncc(C#N)c1NC(=O)Cc1nn[n-]n1	ZINC001176844980	820466690	/nfs/dbraw/zinc/46/66/90/820466690.db2.gz	IKISLYXWFVRUHO-UHFFFAOYSA-N	-1	1	276.216	-0.936	20	30		CBEDMM
N=C(c1ccccc1N)N(O)C(=O)Cc1nn[n-]n1	ZINC001176845064	820468368	/nfs/dbraw/zinc/46/83/68/820468368.db2.gz	OQNBQPNJDWLRHU-UHFFFAOYSA-N	-1	1	261.245	-0.432	20	30		CBEDMM
N#CC1(NC(=O)Cc2nn[n-]n2)Cc2ccccc2C1	ZINC001176847094	820469547	/nfs/dbraw/zinc/46/95/47/820469547.db2.gz	HTHMRPYASGYEKR-UHFFFAOYSA-N	-1	1	268.280	-0.080	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)COc1ccccn1	ZINC001177627689	820529176	/nfs/dbraw/zinc/52/91/76/820529176.db2.gz	ADMBXECJFJKFEH-UHFFFAOYSA-N	-1	1	278.228	-0.331	20	30		CBEDMM
C[C@H](C(=O)N([O-])C(=N)c1nonc1N)n1ccnc1	ZINC001177922307	820549636	/nfs/dbraw/zinc/54/96/36/820549636.db2.gz	SSOQYEVTIQAIHR-RXMQYKEDSA-N	-1	1	265.233	-0.347	20	30		CBEDMM
CC(C)(C(=O)N([O-])C(=N)c1nonc1N)c1cnccn1	ZINC001178191562	820568526	/nfs/dbraw/zinc/56/85/26/820568526.db2.gz	QDEPULLGAQXXBU-UHFFFAOYSA-N	-1	1	291.271	-0.037	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC(=N)SCCS(=O)(=O)[O-]	ZINC001179901317	820645146	/nfs/dbraw/zinc/64/51/46/820645146.db2.gz	WUROOHYVODHMEW-YFKPBYRVSA-N	-1	1	265.316	-0.182	20	30		CBEDMM
CC(=O)N(C)CCC(=O)N([O-])C(=N)c1nonc1N	ZINC001180220431	820653243	/nfs/dbraw/zinc/65/32/43/820653243.db2.gz	HRSNVLCGXINKIB-UHFFFAOYSA-N	-1	1	270.249	-0.937	20	30		CBEDMM
CC(=O)N1CCC[C@@H](C(=O)N([O-])C(=N)c2nonc2N)C1	ZINC001180677418	820707415	/nfs/dbraw/zinc/70/74/15/820707415.db2.gz	LOJUXIPJTYTLDY-SSDOTTSWSA-N	-1	1	296.287	-0.547	20	30		CBEDMM
CC(C)COCC(=O)N([O-])C(=N)c1nonc1N	ZINC001180747760	820713709	/nfs/dbraw/zinc/71/37/09/820713709.db2.gz	LNJCNRBJMIXDFP-UHFFFAOYSA-N	-1	1	257.250	-0.132	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCCC[C@H]1O	ZINC001181082939	820753805	/nfs/dbraw/zinc/75/38/05/820753805.db2.gz	RRZYZTQIGISTBS-NTSWFWBYSA-N	-1	1	269.261	-0.254	20	30		CBEDMM
CN(C)C1(C(=O)N([O-])C(=N)c2nonc2N)CC1	ZINC001182594221	820927412	/nfs/dbraw/zinc/92/74/12/820927412.db2.gz	OWGPPZUMTAYQNZ-UHFFFAOYSA-N	-1	1	254.250	-0.711	20	30		CBEDMM
CC1(C)OC(=O)C[C@@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001182748464	820940719	/nfs/dbraw/zinc/94/07/19/820940719.db2.gz	JCTFLLAIBRQFRI-SCSAIBSYSA-N	-1	1	283.244	-0.463	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@H]1CCNC1=O	ZINC001183009941	820963134	/nfs/dbraw/zinc/96/31/34/820963134.db2.gz	BBNKXFCIGOTTFK-QMMMGPOBSA-N	-1	1	262.269	-0.052	20	30		CBEDMM
C[C@@]1(O)C[C@@H](C(=O)N([O-])C(=N)c2nonc2N)C1	ZINC001185461847	821131527	/nfs/dbraw/zinc/13/15/27/821131527.db2.gz	GDTDMTVNFRZGSL-CFRJAMMZSA-N	-1	1	255.234	-0.644	20	30		CBEDMM
C=CCCOCC(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001188294214	822326555	/nfs/dbraw/zinc/32/65/55/822326555.db2.gz	IAKRLUBGBSUZBE-SNVBAGLBSA-N	-1	1	295.343	-0.207	20	30		CBEDMM
C#CCOCCC(=O)N[C@@H](C)[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001282128680	828435623	/nfs/dbraw/zinc/43/56/23/828435623.db2.gz	NMVVCJDCCZBJJA-ZJUUUORDSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
C#CCCCNS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001190007842	823795781	/nfs/dbraw/zinc/79/57/81/823795781.db2.gz	LRROQHYINQWWDX-UHFFFAOYSA-N	-1	1	271.298	-0.112	20	30		CBEDMM
C#CCCCNS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001190007842	823795777	/nfs/dbraw/zinc/79/57/77/823795777.db2.gz	LRROQHYINQWWDX-UHFFFAOYSA-N	-1	1	271.298	-0.112	20	30		CBEDMM
N#C[C@H](NC(=O)c1cc([O-])cc(F)c1F)C(N)=O	ZINC001192678588	823981601	/nfs/dbraw/zinc/98/16/01/823981601.db2.gz	HQQBUJFJZGDUKM-ZETCQYMHSA-N	-1	1	255.180	-0.222	20	30		CBEDMM
N#C[C@@H](NC(=O)c1cc([O-])cc(F)c1F)C(N)=O	ZINC001192678587	823981610	/nfs/dbraw/zinc/98/16/10/823981610.db2.gz	HQQBUJFJZGDUKM-SSDOTTSWSA-N	-1	1	255.180	-0.222	20	30		CBEDMM
CCOC(=O)[C@H]([N-]S(=O)(=O)CC#N)C1CCOCC1	ZINC001192994743	823997000	/nfs/dbraw/zinc/99/70/00/823997000.db2.gz	BMOUUPBILWDDFG-SNVBAGLBSA-N	-1	1	290.341	-0.212	20	30		CBEDMM
COC(=O)[C@H](Cc1ccc(O)cc1)[N-]S(=O)(=O)CC#N	ZINC001192988059	823997652	/nfs/dbraw/zinc/99/76/52/823997652.db2.gz	IXEKYSQOQOBXMB-NSHDSACASA-N	-1	1	298.320	-0.081	20	30		CBEDMM
N#CCS(=O)(=O)Nc1[n-]c(=O)nc2nc[nH]c21	ZINC001192996682	823998081	/nfs/dbraw/zinc/99/80/81/823998081.db2.gz	XMARJPDKFVYZKC-UHFFFAOYSA-N	-1	1	254.231	-0.676	20	30		CBEDMM
CCOC(=O)CC1([N-]S(=O)(=O)[C@@H](C)C#N)COC1	ZINC001193170476	824010574	/nfs/dbraw/zinc/01/05/74/824010574.db2.gz	LRTLDYDRZVETDS-QMMMGPOBSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
C[C@@H](C#N)S(=O)(=O)[N-][C@@H](CO)[C@@H](O)c1ccccc1	ZINC001193171062	824011559	/nfs/dbraw/zinc/01/15/59/824011559.db2.gz	XAXZZMQLEAIMSA-DLOVCJGASA-N	-1	1	284.337	-0.088	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC001193287480	824017426	/nfs/dbraw/zinc/01/74/26/824017426.db2.gz	CASAFOARADINES-RKDXNWHRSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ncccc1C(N)=O	ZINC001193599446	824037691	/nfs/dbraw/zinc/03/76/91/824037691.db2.gz	RWFMPRIZWFULPV-UHFFFAOYSA-N	-1	1	291.227	-0.997	20	30		CBEDMM
N#Cc1ccc(C(=O)NCS(=O)(=O)[O-])c(O)c1	ZINC001195764979	824132202	/nfs/dbraw/zinc/13/22/02/824132202.db2.gz	VBSVGROWIIXSOA-UHFFFAOYSA-N	-1	1	256.239	-0.161	20	30		CBEDMM
C=CC[C@H]([N-]S(=O)(=O)CC(=O)OCC)C(=O)OC	ZINC001195992485	824142446	/nfs/dbraw/zinc/14/24/46/824142446.db2.gz	DAJNFBWPKHTBFL-QMMMGPOBSA-N	-1	1	279.314	-0.413	20	30		CBEDMM
CCOC(=O)[C@@H](C#N)NC(=O)c1c[nH]c(=S)[n-]c1=O	ZINC001196023846	824143880	/nfs/dbraw/zinc/14/38/80/824143880.db2.gz	MWIXVPKGUWKYPX-ZCFIWIBFSA-N	-1	1	282.281	-0.344	20	30		CBEDMM
C=C[C@@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001210902776	824482358	/nfs/dbraw/zinc/48/23/58/824482358.db2.gz	MQRJEKRUBWCVIR-ZCFIWIBFSA-N	-1	1	259.287	-0.661	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1COCCN1	ZINC001218968701	824650980	/nfs/dbraw/zinc/65/09/80/824650980.db2.gz	PPOMRMOBUSHPOE-JTQLQIEISA-N	-1	1	264.285	-0.200	20	30		CBEDMM
C#CCNC(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001221154405	825147816	/nfs/dbraw/zinc/14/78/16/825147816.db2.gz	BCXPERKYLRYQDN-UHFFFAOYSA-N	-1	1	262.269	-0.313	20	30		CBEDMM
CN1CCO[C@@H](COc2nccc(/C=N/[O-])n2)C1=O	ZINC001226257422	825273527	/nfs/dbraw/zinc/27/35/27/825273527.db2.gz	ZUXGLMXMXQOFKI-CVSYOPMASA-N	-1	1	266.257	-0.479	20	30		CBEDMM
CN1CCO[C@@H](COc2nccc(/C=N/[O-])n2)C1	ZINC001226256116	825273992	/nfs/dbraw/zinc/27/39/92/825273992.db2.gz	ORUGMGHDHSOBFF-KUKWCLJQSA-N	-1	1	252.274	-0.006	20	30		CBEDMM
C#CC(C#C)Oc1[n-]c(=O)nc2c(=O)[nH]c(=O)[nH]c21	ZINC001226884704	825292546	/nfs/dbraw/zinc/29/25/46/825292546.db2.gz	BUIBDZBRVXGQOJ-UHFFFAOYSA-N	-1	1	258.193	-0.450	20	30		CBEDMM
C=C[C@@H](Oc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1)C(=O)OC	ZINC001227431865	825302653	/nfs/dbraw/zinc/30/26/53/825302653.db2.gz	ZPVNKSPWHYQZKP-SCSAIBSYSA-N	-1	1	266.213	-0.130	20	30		CBEDMM
C=C[C@@H](Oc1nc2[nH]c(=O)[nH]c([O-])c-2n1)C(=O)OC	ZINC001227431865	825302660	/nfs/dbraw/zinc/30/26/60/825302660.db2.gz	ZPVNKSPWHYQZKP-SCSAIBSYSA-N	-1	1	266.213	-0.130	20	30		CBEDMM
C=C[C@@H](Oc1nc2c([n-]1)[nH]c(=O)[nH]c2=O)C(=O)OC	ZINC001227431865	825302666	/nfs/dbraw/zinc/30/26/66/825302666.db2.gz	ZPVNKSPWHYQZKP-SCSAIBSYSA-N	-1	1	266.213	-0.130	20	30		CBEDMM
COC(=O)c1nc[n-]c(=O)c1OC1CN(CCC#N)C1	ZINC001233757527	825434580	/nfs/dbraw/zinc/43/45/80/825434580.db2.gz	DLUBHEOBKMHPRN-UHFFFAOYSA-N	-1	1	278.268	-0.055	20	30		CBEDMM
C=C[C@@H](Oc1c(C(N)=O)nc[n-]c1=O)C(=O)OC	ZINC001234472800	825468428	/nfs/dbraw/zinc/46/84/28/825468428.db2.gz	ZHCHSIUNVBPCHD-RXMQYKEDSA-N	-1	1	253.214	-0.613	20	30		CBEDMM
N#CCCCS(=O)(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC001255241933	825978656	/nfs/dbraw/zinc/97/86/56/825978656.db2.gz	CHTSCIYUVYWEEQ-SECBINFHSA-N	-1	1	286.313	-0.371	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)CCc1ccc(F)cc1)C(N)=O	ZINC001259764097	826098101	/nfs/dbraw/zinc/09/81/01/826098101.db2.gz	IOIOWDAHKDSEDF-SNVBAGLBSA-N	-1	1	285.300	-0.335	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)CC1CCCCC1)C(N)=O	ZINC001259622073	826098820	/nfs/dbraw/zinc/09/88/20/826098820.db2.gz	OPPWCLGNCQWJAO-SECBINFHSA-N	-1	1	259.331	-0.136	20	30		CBEDMM
C#CCO[C@H](C)C(=O)Nc1nc2nc(C)cc(=O)n2[n-]1	ZINC001261779143	826580277	/nfs/dbraw/zinc/58/02/77/826580277.db2.gz	BGYVWDUMWRXGMY-MRVPVSSYSA-N	-1	1	275.268	-0.297	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)c1c(C)[nH]c(=O)[n-]c1=S	ZINC001263828132	826782526	/nfs/dbraw/zinc/78/25/26/826782526.db2.gz	ATTOBOWURHMXJC-SSDOTTSWSA-N	-1	1	267.310	-0.107	20	30		CBEDMM
C=CCOCC(=O)NC[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001265759566	826915179	/nfs/dbraw/zinc/91/51/79/826915179.db2.gz	XWNPQZIAEQDPGW-MRVPVSSYSA-N	-1	1	269.305	-0.693	20	30		CBEDMM
C=CC(C)(C)C(=O)N(CCO)CCNCc1n[nH]c(=O)[n-]1	ZINC001272224232	827770671	/nfs/dbraw/zinc/77/06/71/827770671.db2.gz	BIENWJXJTPOHOW-UHFFFAOYSA-N	-1	1	297.359	-0.367	20	30		CBEDMM
C#CCN1C(=O)COCC12CN(Cc1ccncc1[O-])C2	ZINC001273081934	827863962	/nfs/dbraw/zinc/86/39/62/827863962.db2.gz	ZDSASANOJDRFJZ-UHFFFAOYSA-N	-1	1	287.319	-0.166	20	30		CBEDMM
N#CCC(=O)N1CCN(C(=O)c2ccc([O-])cn2)CC1	ZINC001445691059	912741298	/nfs/dbraw/zinc/74/12/98/912741298.db2.gz	PRDYBHZAQAGSKH-UHFFFAOYSA-N	-1	1	274.280	-0.015	20	30		CBEDMM
CCOC(=O)/C=C(/[N-]S(=O)(=O)CC#N)OCC	ZINC001193004795	884731974	/nfs/dbraw/zinc/73/19/74/884731974.db2.gz	DIUKGJRJXOEXIG-FPLPWBNLSA-N	-1	1	262.287	-0.130	20	30		CBEDMM
N#Cc1ccncc1C(=O)Nc1c(N)[nH]c(=O)[n-]c1=O	ZINC001192962480	884733463	/nfs/dbraw/zinc/73/34/63/884733463.db2.gz	CXTZLMHMZLGTLO-UHFFFAOYSA-N	-1	1	272.224	-0.011	20	30		CBEDMM
N#Cc1ccc(N2C[C@H](C(=O)[N-]OCCO)CC2=O)cc1	ZINC001326163775	884930888	/nfs/dbraw/zinc/93/08/88/884930888.db2.gz	ZGUIDEXWQSUYRU-LLVKDONJSA-N	-1	1	289.291	-0.049	20	30		CBEDMM
Cn1[n-]cc2c(=NC(=O)C(=O)NCCCC#N)ccnc1-2	ZINC001329083559	885918887	/nfs/dbraw/zinc/91/88/87/885918887.db2.gz	XZTAMPGAAVJQCP-UHFFFAOYSA-N	-1	1	286.295	-0.300	20	30		CBEDMM
C#CCCN(CCOC)c1nnc(Cc2nnn[n-]2)n1C	ZINC001338122043	889118517	/nfs/dbraw/zinc/11/85/17/889118517.db2.gz	JEZODXXLNOGBDX-UHFFFAOYSA-N	-1	1	290.331	-0.605	20	30		CBEDMM
C#CCCN(CCOC)c1nnc(Cc2nn[n-]n2)n1C	ZINC001338122043	889118527	/nfs/dbraw/zinc/11/85/27/889118527.db2.gz	JEZODXXLNOGBDX-UHFFFAOYSA-N	-1	1	290.331	-0.605	20	30		CBEDMM
C#C[C@H]1CCCCN1c1nnc(Cc2nnn[n-]2)n1C	ZINC001338271041	889131202	/nfs/dbraw/zinc/13/12/02/889131202.db2.gz	CXXHKEIDAXKZFD-VIFPVBQESA-N	-1	1	272.316	-0.089	20	30		CBEDMM
C#C[C@H]1CCCCN1c1nnc(Cc2nn[n-]n2)n1C	ZINC001338271041	889131210	/nfs/dbraw/zinc/13/12/10/889131210.db2.gz	CXXHKEIDAXKZFD-VIFPVBQESA-N	-1	1	272.316	-0.089	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCO[C@H](C)C1	ZINC001338801909	889204661	/nfs/dbraw/zinc/20/46/61/889204661.db2.gz	JBSOPUBVULZSCR-SECBINFHSA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCO[C@H](C)C1	ZINC001338801909	889204670	/nfs/dbraw/zinc/20/46/70/889204670.db2.gz	JBSOPUBVULZSCR-SECBINFHSA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCO[C@@H](C)C1	ZINC001339090766	889241495	/nfs/dbraw/zinc/24/14/95/889241495.db2.gz	FXXHYAXFSLVAFF-QMMMGPOBSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCO[C@@H](C)C1	ZINC001339090766	889241507	/nfs/dbraw/zinc/24/15/07/889241507.db2.gz	FXXHYAXFSLVAFF-QMMMGPOBSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCO[C@@H]1CCN(c2nnc(-c3nnn[n-]3)n2C)C1	ZINC001339544399	889289375	/nfs/dbraw/zinc/28/93/75/889289375.db2.gz	TUOUUBZIQZODPL-MRVPVSSYSA-N	-1	1	276.304	-0.224	20	30		CBEDMM
C=CCO[C@@H]1CCN(c2nnc(-c3nn[n-]n3)n2C)C1	ZINC001339544399	889289394	/nfs/dbraw/zinc/28/93/94/889289394.db2.gz	TUOUUBZIQZODPL-MRVPVSSYSA-N	-1	1	276.304	-0.224	20	30		CBEDMM
CC#CCN(C)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001343949669	889981307	/nfs/dbraw/zinc/98/13/07/889981307.db2.gz	IFVHQOFICLHPKH-UHFFFAOYSA-N	-1	1	285.307	-0.238	20	30		CBEDMM
C#CCN(CC#C)c1nnc(Cc2nnn[n-]2)n1CC1CC1	ZINC001348061935	890556011	/nfs/dbraw/zinc/55/60/11/890556011.db2.gz	ZACOZVNUIBGDDL-UHFFFAOYSA-N	-1	1	296.338	-0.135	20	30		CBEDMM
C#CCN(CC#C)c1nnc(Cc2nn[n-]n2)n1CC1CC1	ZINC001348061935	890556020	/nfs/dbraw/zinc/55/60/20/890556020.db2.gz	ZACOZVNUIBGDDL-UHFFFAOYSA-N	-1	1	296.338	-0.135	20	30		CBEDMM
N#CCCN1CCN(C(=O)c2cnncc2[O-])CC1	ZINC001353777473	891469630	/nfs/dbraw/zinc/46/96/30/891469630.db2.gz	SGRQSMSEGILNCB-UHFFFAOYSA-N	-1	1	261.285	-0.146	20	30		CBEDMM
CSc1nc(=O)[n-]c(C)c1C(=O)N[C@H](C#N)CO	ZINC001449521993	913587214	/nfs/dbraw/zinc/58/72/14/913587214.db2.gz	UHXMAMCFOYLRKZ-ZCFIWIBFSA-N	-1	1	268.298	-0.173	20	30		CBEDMM
C=CCOCC(=O)NC1CN(C(=O)c2ncccc2[O-])C1	ZINC001356749655	891794583	/nfs/dbraw/zinc/79/45/83/891794583.db2.gz	QFWILSDCGQSSCM-UHFFFAOYSA-N	-1	1	291.307	-0.070	20	30		CBEDMM
N#Cc1cn(CCC(=O)NCCN2CCC2)c(=O)[n-]c1=O	ZINC001362195821	892496558	/nfs/dbraw/zinc/49/65/58/892496558.db2.gz	BKJMGOAUOZYGCS-UHFFFAOYSA-N	-1	1	291.311	-0.967	20	30		CBEDMM
N#CCCN1CCN(C(=O)CCCc2nn[n-]n2)CC1	ZINC001362790095	893033617	/nfs/dbraw/zinc/03/36/17/893033617.db2.gz	CUIFVVBWYLTHKP-UHFFFAOYSA-N	-1	1	277.332	-0.420	20	30		CBEDMM
N#Cc1ncn(CCNC(=O)c2cnc(C3CC3)[n-]c2=O)n1	ZINC001362808890	893060844	/nfs/dbraw/zinc/06/08/44/893060844.db2.gz	GUZBONSXBNYTQI-UHFFFAOYSA-N	-1	1	299.294	-0.047	20	30		CBEDMM
Cc1cc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)ncc1C#N	ZINC001363117280	893377430	/nfs/dbraw/zinc/37/74/30/893377430.db2.gz	VIIQFILETXNIHT-NSHDSACASA-N	-1	1	299.294	-0.012	20	30		CBEDMM
COC[C@H](NC(=O)c1ncc(C#N)cc1C)c1nn[n-]n1	ZINC001363584296	893815334	/nfs/dbraw/zinc/81/53/34/893815334.db2.gz	DNVIGVONPAJYSL-VIFPVBQESA-N	-1	1	287.283	-0.108	20	30		CBEDMM
Cn1c(=O)[n-]c(N[C@H]2CCc3[nH]cnc3C2)c(C#N)c1=O	ZINC001363724619	893942117	/nfs/dbraw/zinc/94/21/17/893942117.db2.gz	CFLJHPCWGHZRLW-ZETCQYMHSA-N	-1	1	286.295	-0.362	20	30		CBEDMM
CCc1nc([C@@H](C)Nc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001364186170	894235801	/nfs/dbraw/zinc/23/58/01/894235801.db2.gz	XSMMZUHWWVMMLC-ZCFIWIBFSA-N	-1	1	289.299	-0.201	20	30		CBEDMM
CCc1nc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001364195132	894245203	/nfs/dbraw/zinc/24/52/03/894245203.db2.gz	FFYGLKHFHVNPSS-UHFFFAOYSA-N	-1	1	275.272	-0.762	20	30		CBEDMM
Cn1cc(S(=O)(=O)[N-]CC2(C#N)CC2)c(=O)[nH]c1=O	ZINC001364827587	894643468	/nfs/dbraw/zinc/64/34/68/894643468.db2.gz	QVRCKUFJXZTSFG-UHFFFAOYSA-N	-1	1	284.297	-0.932	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC1CN(C(=O)c2ncccc2[O-])C1	ZINC001374748350	897370028	/nfs/dbraw/zinc/37/00/28/897370028.db2.gz	BHYYATUDJZGSCW-QMMMGPOBSA-N	-1	1	274.280	-0.113	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)o1	ZINC001454552454	914219897	/nfs/dbraw/zinc/21/98/97/914219897.db2.gz	FMCXVTPTSLBHLA-QMMMGPOBSA-N	-1	1	274.240	-0.122	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)cn1	ZINC001454554980	914224810	/nfs/dbraw/zinc/22/48/10/914224810.db2.gz	SBGWCTLOSUDLSG-SNVBAGLBSA-N	-1	1	285.267	-0.320	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@H](C)CN(C)Cc1nc(=O)n(C)[n-]1	ZINC001406589872	903438388	/nfs/dbraw/zinc/43/83/88/903438388.db2.gz	QEIMMYGHWHIKNB-BDAKNGLRSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@H](C)CN(C)Cc1nc(=O)n(C)[n-]1	ZINC001406589875	903440312	/nfs/dbraw/zinc/44/03/12/903440312.db2.gz	QEIMMYGHWHIKNB-RKDXNWHRSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
CN(CCS(N)(=O)=O)C(=O)c1ccc(C#N)c([O-])c1	ZINC001412541316	904617020	/nfs/dbraw/zinc/61/70/20/904617020.db2.gz	MGONSWKWQMNTDV-UHFFFAOYSA-N	-1	1	283.309	-0.376	20	30		CBEDMM
COC[C@H](NC(=O)CC1(C#N)CCOCC1)c1nn[n-]n1	ZINC001412615793	904642969	/nfs/dbraw/zinc/64/29/69/904642969.db2.gz	XTDQIAWFLAAOCV-VIFPVBQESA-N	-1	1	294.315	-0.286	20	30		CBEDMM
Cc1nc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)ccc1C#N	ZINC001418863806	906497799	/nfs/dbraw/zinc/49/77/99/906497799.db2.gz	OYDBDNUGRITBMH-NSHDSACASA-N	-1	1	299.294	-0.012	20	30		CBEDMM
C[C@@H](NC(=O)C#CC1CC1)[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001505602115	921452274	/nfs/dbraw/zinc/45/22/74/921452274.db2.gz	DWTCQLMNJJWVDI-DTWKUNHWSA-N	-1	1	277.328	-0.094	20	30		CBEDMM
Cn1nncc1C1(O)CN(C(=O)c2ccc(C#N)c([O-])c2)C1	ZINC001434316466	910091197	/nfs/dbraw/zinc/09/11/97/910091197.db2.gz	NWCLMQUSAQECSW-UHFFFAOYSA-N	-1	1	299.290	-0.264	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@@H](C)N(C)Cc1nc(=O)n(C)[n-]1	ZINC001440905521	911542997	/nfs/dbraw/zinc/54/29/97/911542997.db2.gz	BSHSFZLUEWARMG-RKDXNWHRSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
C=CCOCCNS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001464135192	914957415	/nfs/dbraw/zinc/95/74/15/914957415.db2.gz	LGYMAYALNVLNEA-UHFFFAOYSA-N	-1	1	289.313	-0.323	20	30		CBEDMM
C=CCOCCNS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001464135192	914957427	/nfs/dbraw/zinc/95/74/27/914957427.db2.gz	LGYMAYALNVLNEA-UHFFFAOYSA-N	-1	1	289.313	-0.323	20	30		CBEDMM
CC(C)(C#N)CC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001467456198	915214771	/nfs/dbraw/zinc/21/47/71/915214771.db2.gz	IADUREGONTZWES-UHFFFAOYSA-N	-1	1	278.316	-0.050	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)nc1	ZINC001470933373	915536257	/nfs/dbraw/zinc/53/62/57/915536257.db2.gz	DINFMDBOSFBCAD-JTQLQIEISA-N	-1	1	285.267	-0.320	20	30		CBEDMM
C#CCN(CC#CC)S(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001475022668	915908534	/nfs/dbraw/zinc/90/85/34/915908534.db2.gz	QMWBQMLXECSCOO-UHFFFAOYSA-N	-1	1	295.320	-0.157	20	30		CBEDMM
C#CCN(CC#CC)S(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001475022668	915908548	/nfs/dbraw/zinc/90/85/48/915908548.db2.gz	QMWBQMLXECSCOO-UHFFFAOYSA-N	-1	1	295.320	-0.157	20	30		CBEDMM
CN(CCNCc1n[nH]c(=O)[n-]1)C(=O)c1cc(C#N)c[nH]1	ZINC001481217565	916766956	/nfs/dbraw/zinc/76/69/56/916766956.db2.gz	COVUTIMERLBDQE-UHFFFAOYSA-N	-1	1	289.299	-0.428	20	30		CBEDMM
C=C(C)CN1CC[C@@H]1CNC(=O)Cn1c(=O)[n-][nH]c1=O	ZINC001483697372	917640417	/nfs/dbraw/zinc/64/04/17/917640417.db2.gz	RPFSRUFRBDQACT-SECBINFHSA-N	-1	1	281.316	-0.544	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NCCCN(C)CC#N	ZINC001490270107	918885588	/nfs/dbraw/zinc/88/55/88/918885588.db2.gz	JJBOQKMDHBVLGL-UHFFFAOYSA-N	-1	1	295.299	-0.528	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)NC[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001491442685	919165312	/nfs/dbraw/zinc/16/53/12/919165312.db2.gz	UQVFPXVVIXDVHT-PRHODGIISA-N	-1	1	283.332	-0.568	20	30		CBEDMM
CC#CCN(CC)CCNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001492983613	919459312	/nfs/dbraw/zinc/45/93/12/919459312.db2.gz	SZOBFUKJFLJBIW-UHFFFAOYSA-N	-1	1	279.300	-0.642	20	30		CBEDMM
C=CCCC(=O)NC1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001494355123	919686512	/nfs/dbraw/zinc/68/65/12/919686512.db2.gz	MEDGOLJVIWVCHT-UHFFFAOYSA-N	-1	1	265.317	-0.625	20	30		CBEDMM
CN(C(=O)CC1(C#N)CCOCC1)c1nn[n-]n1	ZINC001532085869	923020194	/nfs/dbraw/zinc/02/01/94/923020194.db2.gz	WBOGFIFXNUMOHU-UHFFFAOYSA-N	-1	1	250.262	-0.127	20	30		CBEDMM
Cn1[n-]c(CN2CCN(c3ncccc3C#N)CC2)nc1=O	ZINC000329308343	136379692	/nfs/dbraw/zinc/37/96/92/136379692.db2.gz	ZRLKDDWPFVBJPL-UHFFFAOYSA-N	-1	1	299.338	-0.303	20	30		CBEDMM
COC(=O)[C@@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)OC	ZINC000291958713	198116944	/nfs/dbraw/zinc/11/69/44/198116944.db2.gz	PCXPYHXZOOGLKZ-MRVPVSSYSA-N	-1	1	288.281	-0.382	20	30		CBEDMM
C#CCCNC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000270047226	352486208	/nfs/dbraw/zinc/48/62/08/352486208.db2.gz	LGRMZJHEMNPYRG-UHFFFAOYSA-N	-1	1	256.283	-0.059	20	30		CBEDMM
CN(C)C(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286681667	352648128	/nfs/dbraw/zinc/64/81/28/352648128.db2.gz	YSAMQARYIFMZDV-UHFFFAOYSA-N	-1	1	257.271	-0.482	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCOCCO)o1	ZINC000286849022	352650393	/nfs/dbraw/zinc/65/03/93/352650393.db2.gz	KUMRMBSEWAYONU-UHFFFAOYSA-N	-1	1	260.271	-0.562	20	30		CBEDMM
C[C@@H]1CCNC(=O)[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287234963	352653496	/nfs/dbraw/zinc/65/34/96/352653496.db2.gz	GNLSHAKLUMNTFK-GMSGAONNSA-N	-1	1	283.309	-0.046	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC(=O)NCC(F)F)o1	ZINC000287235126	352654298	/nfs/dbraw/zinc/65/42/98/352654298.db2.gz	GOKGHNYBYNWXFG-UHFFFAOYSA-N	-1	1	293.251	-0.189	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC000349784300	353463531	/nfs/dbraw/zinc/46/35/31/353463531.db2.gz	PMKQNGCXXQZRJU-MRVPVSSYSA-N	-1	1	275.282	-0.109	20	30		CBEDMM
C=CCNC(=O)[C@H](C)S(=O)(=O)c1n[n-]c(CC)n1	ZINC000350184159	353473673	/nfs/dbraw/zinc/47/36/73/353473673.db2.gz	MOVCVDKBTXGFKU-ZETCQYMHSA-N	-1	1	272.330	-0.169	20	30		CBEDMM
C=C[C@H](CO)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000356827489	353599182	/nfs/dbraw/zinc/59/91/82/353599182.db2.gz	AQBZDDZSFYEULI-MRVPVSSYSA-N	-1	1	274.298	-0.536	20	30		CBEDMM
C=C[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000356839240	353599643	/nfs/dbraw/zinc/59/96/43/353599643.db2.gz	RCIRZKACVXFNDT-LURJTMIESA-N	-1	1	253.214	-0.028	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)N(CC)CC)C(=O)OC	ZINC000360595603	353658559	/nfs/dbraw/zinc/65/85/59/353658559.db2.gz	FKMDNVCFUZQULH-JTQLQIEISA-N	-1	1	294.373	-0.093	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1cc(F)ccc1[O-]	ZINC000436715967	354256006	/nfs/dbraw/zinc/25/60/06/354256006.db2.gz	RAVPZNVJVRKQCU-UHFFFAOYSA-N	-1	1	251.217	-0.099	20	30		CBEDMM
N#CCNC(=O)CNC(=O)C(=O)c1ccc([O-])cc1	ZINC000436700006	354256108	/nfs/dbraw/zinc/25/61/08/354256108.db2.gz	STQMRJTVOIFOFR-UHFFFAOYSA-N	-1	1	261.237	-0.669	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@@H](CO)C(=O)OCC	ZINC000489701584	354435282	/nfs/dbraw/zinc/43/52/82/354435282.db2.gz	KPBZDYBOLCMZDN-VIFPVBQESA-N	-1	1	265.331	-0.204	20	30		CBEDMM
C=C(C)CS(=O)(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000566977714	354778804	/nfs/dbraw/zinc/77/88/04/354778804.db2.gz	YLCDIVYCDHNDGV-SECBINFHSA-N	-1	1	273.314	-0.099	20	30		CBEDMM
CC(CO)(CO)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000583939307	355025300	/nfs/dbraw/zinc/02/53/00/355025300.db2.gz	HZWZJXQJYRMQAB-UHFFFAOYSA-N	-1	1	264.281	-0.015	20	30		CBEDMM
COC[C@](C)(O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000588116110	355056354	/nfs/dbraw/zinc/05/63/54/355056354.db2.gz	YRPPFSKGVBUMGS-SNVBAGLBSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NC[C@@H]2CN3CCN2CC3)c1	ZINC000589194958	355065500	/nfs/dbraw/zinc/06/55/00/355065500.db2.gz	GPJXGKBCMURZTP-CYBMUJFWSA-N	-1	1	286.335	-0.007	20	30		CBEDMM
COCC[C@H](NC(=O)c1cc([O-])cc(C#N)c1)C(N)=O	ZINC000589197155	355065571	/nfs/dbraw/zinc/06/55/71/355065571.db2.gz	YHJJMGRIZQVSAZ-NSHDSACASA-N	-1	1	277.280	-0.116	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)Cn2ccnn2)o1	ZINC000594783471	355261963	/nfs/dbraw/zinc/26/19/63/355261963.db2.gz	FSPZYQMQOUMBFX-MRVPVSSYSA-N	-1	1	297.296	-0.918	20	30		CBEDMM
CN1CCOC[C@H]1C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000599453609	355490931	/nfs/dbraw/zinc/49/09/31/355490931.db2.gz	VMVZLFGSUFUUKA-SECBINFHSA-N	-1	1	285.325	-0.240	20	30		CBEDMM
COCCNC(=O)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000614367426	355953852	/nfs/dbraw/zinc/95/38/52/355953852.db2.gz	UTZAOUPOTYMIOB-UHFFFAOYSA-N	-1	1	277.280	-0.244	20	30		CBEDMM
COc1ccc([O-])c(S(=O)(=O)NCC#CCO)c1	ZINC000632515763	356997719	/nfs/dbraw/zinc/99/77/19/356997719.db2.gz	KKDAKCRCFJPVLD-UHFFFAOYSA-N	-1	1	271.294	-0.325	20	30		CBEDMM
C[C@H]1CCNC(=O)[C@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287234976	372956554	/nfs/dbraw/zinc/95/65/54/372956554.db2.gz	GNLSHAKLUMNTFK-XVKPBYJWSA-N	-1	1	283.309	-0.046	20	30		CBEDMM
C=CCNC(=O)C[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000180269886	220223475	/nfs/dbraw/zinc/22/34/75/220223475.db2.gz	CKZRBESNVOBBQO-UHFFFAOYSA-N	-1	1	292.748	-0.346	20	30		CBEDMM
N#CCN1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1	ZINC000275113582	220278606	/nfs/dbraw/zinc/27/86/06/220278606.db2.gz	KUGJQVQOYLJUSK-UHFFFAOYSA-N	-1	1	291.267	-0.023	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@H](C(=O)OC)[C@H](C)O	ZINC000280556673	220279319	/nfs/dbraw/zinc/27/93/19/220279319.db2.gz	JTBQPSGOVRBYRS-YUMQZZPRSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
Cn1nnc(CNC(=O)c2ccc(C#N)c([O-])c2)n1	ZINC000428522741	208091420	/nfs/dbraw/zinc/09/14/20/208091420.db2.gz	BWHHXRMCHYEBPT-UHFFFAOYSA-N	-1	1	258.241	-0.283	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CC[C@@H](S(N)(=O)=O)C2)cc1[O-]	ZINC000442650060	208357103	/nfs/dbraw/zinc/35/71/03/208357103.db2.gz	OESJMEPQTOEELW-SNVBAGLBSA-N	-1	1	295.320	-0.233	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCOCC(N)=O)cc1[O-]	ZINC000442648660	208358286	/nfs/dbraw/zinc/35/82/86/208358286.db2.gz	KSQCMORNKKZWPX-UHFFFAOYSA-N	-1	1	263.253	-0.504	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@@H]2CCC(=O)NC2=O)cc1[O-]	ZINC000442671357	208359305	/nfs/dbraw/zinc/35/93/05/208359305.db2.gz	LXLDZGMMUTXCQX-SECBINFHSA-N	-1	1	273.248	-0.201	20	30		CBEDMM
COC(=O)[C@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@@H](C)O	ZINC000442806985	208368055	/nfs/dbraw/zinc/36/80/55/208368055.db2.gz	CMXRXXDGDXOLFY-RDDDGLTNSA-N	-1	1	278.264	-0.084	20	30		CBEDMM
C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](c2nc(=O)[nH][nH]2)C1	ZINC000289470218	220303214	/nfs/dbraw/zinc/30/32/14/220303214.db2.gz	QWRUFLAOZCZRED-VHSXEESVSA-N	-1	1	277.328	-0.585	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](c2nc(=O)[nH][nH]2)C1	ZINC000289470211	220303708	/nfs/dbraw/zinc/30/37/08/220303708.db2.gz	QWRUFLAOZCZRED-NXEZZACHSA-N	-1	1	277.328	-0.585	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@@H](C(=O)OC)[C@@H](C)O	ZINC000291614117	220308636	/nfs/dbraw/zinc/30/86/36/220308636.db2.gz	BEGYEDULCFDKCU-RKDXNWHRSA-N	-1	1	265.331	-0.206	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@@H](CO)C(=O)OC	ZINC000292654632	220311414	/nfs/dbraw/zinc/31/14/14/220311414.db2.gz	QKNSNVZZODKAPQ-QMMMGPOBSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C)C#N)o1	ZINC000330670896	220360471	/nfs/dbraw/zinc/36/04/71/220360471.db2.gz	CCKFFXOFBPKWEV-ZCFIWIBFSA-N	-1	1	257.271	-0.170	20	30		CBEDMM
COCCN(CCC#N)S(=O)(=O)[N-]CC(F)F	ZINC000337078797	220392516	/nfs/dbraw/zinc/39/25/16/220392516.db2.gz	VKRBDIJIFHUXOE-UHFFFAOYSA-N	-1	1	271.289	-0.052	20	30		CBEDMM
N#C[C@H]1CN(C(=O)CNC(=O)c2ncccc2[O-])CCO1	ZINC000337898543	220399426	/nfs/dbraw/zinc/39/94/26/220399426.db2.gz	GPEIDOYVPSVSPQ-VIFPVBQESA-N	-1	1	290.279	-0.732	20	30		CBEDMM
COC(=O)[C@H]([N-]S(=O)(=O)CCCC#N)[C@H](C)O	ZINC000344538528	533349759	/nfs/dbraw/zinc/34/97/59/533349759.db2.gz	BALYDDRQXPNIIZ-JGVFFNPUSA-N	-1	1	264.303	-0.868	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)N(C)C[C@H](C)C#N)C(=O)OC	ZINC000336910833	293154897	/nfs/dbraw/zinc/15/48/97/293154897.db2.gz	XMXBQNQTNOOZKJ-BDAKNGLRSA-N	-1	1	293.345	-0.900	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@H](CO)C(N)=O)CCCCC1	ZINC000352630190	303144248	/nfs/dbraw/zinc/14/42/48/303144248.db2.gz	MQFDVMZFHLPYCF-SECBINFHSA-N	-1	1	289.357	-0.774	20	30		CBEDMM
C#C[C@@H](CCC)NC(=O)c1cc(=O)n2[n-]cnc2n1	ZINC000491742429	332320982	/nfs/dbraw/zinc/32/09/82/332320982.db2.gz	QDABDMKDUAKALB-QMMMGPOBSA-N	-1	1	259.269	-0.051	20	30		CBEDMM
CC(C)(C)OC(=O)NC1CC(N=NC2=NC(=O)C(=O)[N-]2)C1	ZINC000495722751	332528153	/nfs/dbraw/zinc/52/81/53/332528153.db2.gz	WZWXMSPNIKHSSC-UHFFFAOYSA-N	-1	1	295.299	-0.369	20	30		CBEDMM
CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]CC#N	ZINC000764528082	582323741	/nfs/dbraw/zinc/32/37/41/582323741.db2.gz	LWVHVTKFKZDZCN-UHFFFAOYSA-N	-1	1	272.286	-0.303	20	30		CBEDMM
C[C@@H](C#N)CN(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000727850625	582142159	/nfs/dbraw/zinc/14/21/59/582142159.db2.gz	XCPCCKIXFXYXSY-VIFPVBQESA-N	-1	1	264.285	-0.455	20	30		CBEDMM
C=CCCOCC(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC000732090427	582156384	/nfs/dbraw/zinc/15/63/84/582156384.db2.gz	WGJLXJCBXZALGH-SECBINFHSA-N	-1	1	267.289	-0.308	20	30		CBEDMM
N#C[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C1CC1	ZINC000733153228	582161671	/nfs/dbraw/zinc/16/16/71/582161671.db2.gz	MDBAKGQZNILGTO-VIFPVBQESA-N	-1	1	262.269	-0.655	20	30		CBEDMM
CCC[C@@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733146188	582161705	/nfs/dbraw/zinc/16/17/05/582161705.db2.gz	VANFCMOBEHGCRO-VIFPVBQESA-N	-1	1	264.285	-0.265	20	30		CBEDMM
C#Cc1ccc(C(=O)n2ncc(-c3nn[n-]n3)c2N)cn1	ZINC000735389813	582181857	/nfs/dbraw/zinc/18/18/57/582181857.db2.gz	KYDMVYFKVVQGTI-UHFFFAOYSA-N	-1	1	280.251	-0.290	20	30		CBEDMM
C#CCNC(=O)CN(CCC(=O)[O-])C[C@@H]1CCCO1	ZINC000736080735	582195592	/nfs/dbraw/zinc/19/55/92/582195592.db2.gz	XDTAYYXWXFUETG-NSHDSACASA-N	-1	1	268.313	-0.309	20	30		CBEDMM
Cc1cc(NC(=O)Cn2ccc(C=N[O-])nc2=O)no1	ZINC000736302785	582203039	/nfs/dbraw/zinc/20/30/39/582203039.db2.gz	QVZQCEMAXRKWSE-UHFFFAOYSA-N	-1	1	277.240	-0.013	20	30		CBEDMM
CCN(CC#N)S(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000736511029	582209610	/nfs/dbraw/zinc/20/96/10/582209610.db2.gz	CESBQNAOPNJRLU-UHFFFAOYSA-N	-1	1	293.312	-0.204	20	30		CBEDMM
CCN(CC#N)S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000736511029	582209611	/nfs/dbraw/zinc/20/96/11/582209611.db2.gz	CESBQNAOPNJRLU-UHFFFAOYSA-N	-1	1	293.312	-0.204	20	30		CBEDMM
O=c1nc(NN=Cc2cnc3ncccn23)nc2[nH][n-]cc1-2	ZINC000755703443	582302153	/nfs/dbraw/zinc/30/21/53/582302153.db2.gz	JKUCPXRETBYLAZ-UHFFFAOYSA-N	-1	1	295.266	-0.079	20	30		CBEDMM
Cn1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)nn1	ZINC000755703391	582302174	/nfs/dbraw/zinc/30/21/74/582302174.db2.gz	HZWSXTGUKAOFOG-UHFFFAOYSA-N	-1	1	259.233	-0.994	20	30		CBEDMM
NC(=O)CNN=Cc1n[nH]c2cc(C(=O)[O-])ccc12	ZINC000758892000	582309158	/nfs/dbraw/zinc/30/91/58/582309158.db2.gz	FNSIJHASUXYCLV-UHFFFAOYSA-N	-1	1	261.241	-0.330	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)OCC#CCOC)o1	ZINC000762792324	582318287	/nfs/dbraw/zinc/31/82/87/582318287.db2.gz	ZTKNARTVMPTPEU-UHFFFAOYSA-N	-1	1	287.293	-0.006	20	30		CBEDMM
C#CCOCCC(=O)N1CCC[C@@H](c2nn[n-]n2)C1	ZINC000765110498	582326161	/nfs/dbraw/zinc/32/61/61/582326161.db2.gz	UHRRCIBQNFUPAF-SNVBAGLBSA-N	-1	1	263.301	-0.054	20	30		CBEDMM
CCO[C@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)C1(C)C	ZINC000765593043	582328304	/nfs/dbraw/zinc/32/83/04/582328304.db2.gz	AXBBFEISAHRHDJ-ZETCQYMHSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
CCC(N=NC1=NC(=O)C(=O)[N-]1)C1CCOCC1	ZINC000765594846	582328361	/nfs/dbraw/zinc/32/83/61/582328361.db2.gz	XQSHALWGXURNGH-UHFFFAOYSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
O=C1N=C(N=NC2CCN(c3cnccn3)CC2)[N-]C1=O	ZINC000765595074	582328463	/nfs/dbraw/zinc/32/84/63/582328463.db2.gz	CVCJXCDPYZXEPC-UHFFFAOYSA-N	-1	1	287.283	-0.965	20	30		CBEDMM
O=C1N=C(N=NC2=C3CCC(=O)NC3CCC2)[N-]C1=O	ZINC000788024314	582384080	/nfs/dbraw/zinc/38/40/80/582384080.db2.gz	NKXZZZMVADUQLE-UHFFFAOYSA-N	-1	1	275.268	-0.708	20	30		CBEDMM
C[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@H](n2cncn2)C1	ZINC000794526714	582405735	/nfs/dbraw/zinc/40/57/35/582405735.db2.gz	UXNBBFKVPVWZMW-VXNVDRBHSA-N	-1	1	289.299	-0.403	20	30		CBEDMM
CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1cn[nH]c1	ZINC000794856548	582407068	/nfs/dbraw/zinc/40/70/68/582407068.db2.gz	HXXSGLBVSIEOJX-UHFFFAOYSA-N	-1	1	258.245	-0.009	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC(=O)NC2CC2)o1	ZINC000804940992	582431001	/nfs/dbraw/zinc/43/10/01/582431001.db2.gz	KOGQVBOQDIQCHD-UHFFFAOYSA-N	-1	1	269.282	-0.292	20	30		CBEDMM
Cn1cc([C@@H](O)C[N-]S(=O)(=O)c2ccc(C#N)o2)cn1	ZINC000805016159	582431652	/nfs/dbraw/zinc/43/16/52/582431652.db2.gz	ZBRRRWLGERXILM-JTQLQIEISA-N	-1	1	296.308	-0.103	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-][C@](C)(COC)C(=O)OC	ZINC000805033982	582431722	/nfs/dbraw/zinc/43/17/22/582431722.db2.gz	SWQWOHMASXWWOX-LLVKDONJSA-N	-1	1	277.342	-0.103	20	30		CBEDMM
C[C@@](C#N)(NC(=O)COC(=O)c1cn[n-]n1)C1CC1	ZINC000805604719	582434370	/nfs/dbraw/zinc/43/43/70/582434370.db2.gz	DTSQKFOPTDPXJO-NSHDSACASA-N	-1	1	263.257	-0.230	20	30		CBEDMM
C#CCC(CC#C)C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC000806694816	582437684	/nfs/dbraw/zinc/43/76/84/582437684.db2.gz	HBMGCFKFGKSQEG-UHFFFAOYSA-N	-1	1	280.309	-0.191	20	30		CBEDMM
C#CCC(CC#C)C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC000806694816	582437685	/nfs/dbraw/zinc/43/76/85/582437685.db2.gz	HBMGCFKFGKSQEG-UHFFFAOYSA-N	-1	1	280.309	-0.191	20	30		CBEDMM
Nc1ccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cn1	ZINC000807973250	582440808	/nfs/dbraw/zinc/44/08/08/582440808.db2.gz	WVOIBXOOBDHCJN-UHFFFAOYSA-N	-1	1	270.256	-0.145	20	30		CBEDMM
CN1C(=O)CN(NC(=O)c2cc([O-])cc(C#N)c2)C1=O	ZINC000809743124	582446305	/nfs/dbraw/zinc/44/63/05/582446305.db2.gz	RAYHTGIDOGHILR-UHFFFAOYSA-N	-1	1	274.236	-0.197	20	30		CBEDMM
COCCC(COC)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC000812225660	582451743	/nfs/dbraw/zinc/45/17/43/582451743.db2.gz	MDDNDIIUUVWSAV-UHFFFAOYSA-N	-1	1	280.288	-0.117	20	30		CBEDMM
Cn1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c(=O)[nH]1	ZINC000814221653	582456070	/nfs/dbraw/zinc/45/60/70/582456070.db2.gz	IHEYAOVTCMMTFJ-UHFFFAOYSA-N	-1	1	274.244	-0.683	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000816673731	582478931	/nfs/dbraw/zinc/47/89/31/582478931.db2.gz	HFXYEDQLZZFVFG-SECBINFHSA-N	-1	1	286.309	-0.698	20	30		CBEDMM
C=CC1CCN(C(=O)Cn2cnc(-c3nn[n-]n3)n2)CC1	ZINC000819730221	582539796	/nfs/dbraw/zinc/53/97/96/582539796.db2.gz	SRYYMQSQTNUZRN-UHFFFAOYSA-N	-1	1	288.315	-0.117	20	30		CBEDMM
C[C@H](CN1CCN(C)CC1)NC(=O)[C@](C)(C#N)CC(=O)[O-]	ZINC000820095578	582551843	/nfs/dbraw/zinc/55/18/43/582551843.db2.gz	IOYYVSLMZMFWPK-RISCZKNCSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
O=C(N[C@H]1CCN(O)C1=O)c1ccc2n[n-]c(=S)n2c1	ZINC000820143479	582555439	/nfs/dbraw/zinc/55/54/39/582555439.db2.gz	JRBZXKMOODJHHD-ZETCQYMHSA-N	-1	1	293.308	-0.262	20	30		CBEDMM
C[C@H]1CC[C@@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)O1	ZINC000820674008	582579773	/nfs/dbraw/zinc/57/97/73/582579773.db2.gz	AMHPNTWKVMNFKB-FSPLSTOPSA-N	-1	1	288.271	-0.033	20	30		CBEDMM
CN(C(=O)Cn1cnc(-c2nn[n-]n2)n1)C1(C#N)CCC1	ZINC000821571926	582611622	/nfs/dbraw/zinc/61/16/22/582611622.db2.gz	LGGMNRFHFCBHJO-UHFFFAOYSA-N	-1	1	287.287	-0.637	20	30		CBEDMM
CS(=O)(=O)NN=Cc1ccc(-c2nnn[n-]2)o1	ZINC000821937688	582623931	/nfs/dbraw/zinc/62/39/31/582623931.db2.gz	PIEYMNLLOCHZHF-UHFFFAOYSA-N	-1	1	256.247	-0.657	20	30		CBEDMM
CS(=O)(=O)NN=Cc1ccc(-c2nn[n-]n2)o1	ZINC000821937688	582623932	/nfs/dbraw/zinc/62/39/32/582623932.db2.gz	PIEYMNLLOCHZHF-UHFFFAOYSA-N	-1	1	256.247	-0.657	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)nc(N)n1C[C@H]1CCCOC1	ZINC000822814534	582648658	/nfs/dbraw/zinc/64/86/58/582648658.db2.gz	IMFOUXLPTPTKGG-SSDOTTSWSA-N	-1	1	274.288	-0.056	20	30		CBEDMM
C#CCNC(=O)CN(C)CC(C)(C)CNC(=O)[O-]	ZINC000823457324	582669809	/nfs/dbraw/zinc/66/98/09/582669809.db2.gz	YDMBPAGFQZTSBA-UHFFFAOYSA-N	-1	1	255.318	-0.039	20	30		CBEDMM
C#CCNC(=O)CN1CCC(OCCCNC(=O)[O-])CC1	ZINC000823456942	582669835	/nfs/dbraw/zinc/66/98/35/582669835.db2.gz	SLNRGJISJZHKBE-UHFFFAOYSA-N	-1	1	297.355	-0.126	20	30		CBEDMM
C#CC(=O)N1CCN(c2nccnc2-c2nnn[n-]2)C[C@H]1C	ZINC000823838347	582681358	/nfs/dbraw/zinc/68/13/58/582681358.db2.gz	ONAOCVDLZJUJNA-SECBINFHSA-N	-1	1	298.310	-0.673	20	30		CBEDMM
C#CC(=O)N1CCN(c2nccnc2-c2nn[n-]n2)C[C@H]1C	ZINC000823838347	582681359	/nfs/dbraw/zinc/68/13/59/582681359.db2.gz	ONAOCVDLZJUJNA-SECBINFHSA-N	-1	1	298.310	-0.673	20	30		CBEDMM
C#CCN(CC#C)C(=O)Cc1noc(C)c1-c1nnn[n-]1	ZINC000823845375	582681470	/nfs/dbraw/zinc/68/14/70/582681470.db2.gz	PUFLOZIXRDJOMW-UHFFFAOYSA-N	-1	1	284.279	-0.199	20	30		CBEDMM
C#CCN(CC#C)C(=O)Cc1noc(C)c1-c1nn[n-]n1	ZINC000823845375	582681471	/nfs/dbraw/zinc/68/14/71/582681471.db2.gz	PUFLOZIXRDJOMW-UHFFFAOYSA-N	-1	1	284.279	-0.199	20	30		CBEDMM
C=CCN(C(=O)Cn1cnc(-c2nn[n-]n2)n1)C1CC1	ZINC000823903841	582682355	/nfs/dbraw/zinc/68/23/55/582682355.db2.gz	LUYXSJNAQXTSBR-UHFFFAOYSA-N	-1	1	274.288	-0.365	20	30		CBEDMM
CC(C)COC(=O)Cn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000824266255	582691732	/nfs/dbraw/zinc/69/17/32/582691732.db2.gz	IEJAOMNJAQRCAP-UHFFFAOYSA-N	-1	1	290.287	-0.284	20	30		CBEDMM
CC(C)OC[C@H](O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000824309452	582693387	/nfs/dbraw/zinc/69/33/87/582693387.db2.gz	PGNOELLJTKLPRW-MRVPVSSYSA-N	-1	1	277.288	-0.279	20	30		CBEDMM
COC(=O)CN(CC#N)Cc1ccnc(-c2nnn[n-]2)c1	ZINC000826138525	582761356	/nfs/dbraw/zinc/76/13/56/582761356.db2.gz	YEWJUZOBYCEPBU-UHFFFAOYSA-N	-1	1	287.283	-0.240	20	30		CBEDMM
COC(=O)CN(CC#N)Cc1ccnc(-c2nn[n-]n2)c1	ZINC000826138525	582761358	/nfs/dbraw/zinc/76/13/58/582761358.db2.gz	YEWJUZOBYCEPBU-UHFFFAOYSA-N	-1	1	287.283	-0.240	20	30		CBEDMM
COc1cc(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)ccn1	ZINC000826180155	582764153	/nfs/dbraw/zinc/76/41/53/582764153.db2.gz	UYWJJPLVQOTJGH-UHFFFAOYSA-N	-1	1	297.282	-0.031	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)nc(N)n1Cc1ccncc1	ZINC000826383104	582770227	/nfs/dbraw/zinc/77/02/27/582770227.db2.gz	KIWFCOSGCAHUIL-UHFFFAOYSA-N	-1	1	267.256	-0.040	20	30		CBEDMM
N#Cc1cc(C(=O)n2ncc(-c3nn[n-]n3)c2N)c[nH]1	ZINC000826383464	582770462	/nfs/dbraw/zinc/77/04/62/582770462.db2.gz	BMGHXVDCYWEHOB-UHFFFAOYSA-N	-1	1	269.228	-0.466	20	30		CBEDMM
CN(CC(=O)N(CC#N)CC(=O)[O-])[C@@H]1CCSC1	ZINC000833691540	583079895	/nfs/dbraw/zinc/07/98/95/583079895.db2.gz	OWPSHBPGNZHXMD-SECBINFHSA-N	-1	1	271.342	-0.140	20	30		CBEDMM
C[C@H]1C[C@@H](CNC(=O)[O-])CN1CC(=O)NCC#N	ZINC000833831529	583086041	/nfs/dbraw/zinc/08/60/41/583086041.db2.gz	OBBPIWGUIKBGRY-IUCAKERBSA-N	-1	1	254.290	-0.396	20	30		CBEDMM
CCON(C)C(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000846004889	583348922	/nfs/dbraw/zinc/34/89/22/583348922.db2.gz	PQFZDDPWKAZCNZ-UHFFFAOYSA-N	-1	1	287.297	-0.161	20	30		CBEDMM
N#Cc1ccc(C(=O)NN2CCS(=O)(=O)CC2)cc1[O-]	ZINC000862733258	583820771	/nfs/dbraw/zinc/82/07/71/583820771.db2.gz	ZFWYZPJOSWIEKY-UHFFFAOYSA-N	-1	1	295.320	-0.361	20	30		CBEDMM
C=CCC[C@H](CO)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867367688	583950125	/nfs/dbraw/zinc/95/01/25/583950125.db2.gz	HDZZETMLZHJDMB-MRVPVSSYSA-N	-1	1	270.376	-0.125	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1cn(C)c(Cl)n1	ZINC000867339899	583949107	/nfs/dbraw/zinc/94/91/07/583949107.db2.gz	SLBLVIZRLCJGLI-ZCFIWIBFSA-N	-1	1	263.706	-0.654	20	30		CBEDMM
C#C[C@@H](CO)NC(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000879415917	584234537	/nfs/dbraw/zinc/23/45/37/584234537.db2.gz	IQKSZMRYEFYYFS-QMMMGPOBSA-N	-1	1	259.269	-0.543	20	30		CBEDMM
C#CCNC(=O)CN1CC[C@](C)([N-]C(=O)C(F)(F)F)C1	ZINC000879762323	584250697	/nfs/dbraw/zinc/25/06/97/584250697.db2.gz	GFFPTEFUUBVRDA-NSHDSACASA-N	-1	1	291.273	-0.121	20	30		CBEDMM
C#CC1(O)CN(C(=O)c2coc(S(=O)(=O)[N-]C)c2)C1	ZINC000890523039	584553558	/nfs/dbraw/zinc/55/35/58/584553558.db2.gz	TUWSIDLYFMNFSE-UHFFFAOYSA-N	-1	1	284.293	-0.992	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)Cc1ccccc1	ZINC000901006493	584837589	/nfs/dbraw/zinc/83/75/89/584837589.db2.gz	GSLYWNKLCZLNHY-UHFFFAOYSA-N	-1	1	266.322	-0.145	20	30		CBEDMM
CN(C[C@H]1CCN(CC(=O)NCCC#N)C1)C(=O)[O-]	ZINC000739661195	602534937	/nfs/dbraw/zinc/53/49/37/602534937.db2.gz	NBTVFSYBXXFTOA-SNVBAGLBSA-N	-1	1	268.317	-0.052	20	30		CBEDMM
C#CCN1CC[C@H](C)[C@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC000968593514	613252197	/nfs/dbraw/zinc/25/21/97/613252197.db2.gz	WQJDGRANXLZCDZ-VHSXEESVSA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C#CCN1C[C@H](O)[C@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC000957974897	613304552	/nfs/dbraw/zinc/30/45/52/613304552.db2.gz	KCIJVCJUQRWPME-ZJUUUORDSA-N	-1	1	278.312	-0.921	20	30		CBEDMM
CC#CCN1C[C@H](O)[C@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC000957985087	613625672	/nfs/dbraw/zinc/62/56/72/613625672.db2.gz	DCWUMGUCRSAKHQ-MNOVXSKESA-N	-1	1	292.339	-0.530	20	30		CBEDMM
C=CCN1CCCN(C(=O)c2cnc([O-])n(C)c2=O)CC1	ZINC000981737436	613699040	/nfs/dbraw/zinc/69/90/40/613699040.db2.gz	BUKAYCFGEQNVJZ-UHFFFAOYSA-N	-1	1	292.339	-0.180	20	30		CBEDMM
C=CCN1CCCN(C(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC000981556309	613699865	/nfs/dbraw/zinc/69/98/65/613699865.db2.gz	HALJQZUZWXNVFR-UHFFFAOYSA-N	-1	1	279.300	-0.383	20	30		CBEDMM
C=CCN1CC[C@@H](C)[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000967265016	613737136	/nfs/dbraw/zinc/73/71/36/613737136.db2.gz	RZAHQMVQZACTRU-RKDXNWHRSA-N	-1	1	293.327	-0.091	20	30		CBEDMM
C#CCCS(=O)(=O)N1CCC[C@H](c2nc(=O)[n-][nH]2)C1	ZINC000293243639	656138016	/nfs/dbraw/zinc/13/80/16/656138016.db2.gz	WOSBBBVLZVFFFL-VIFPVBQESA-N	-1	1	284.341	-0.370	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)N(C)C(C)C)C(=O)OC	ZINC000360595431	656165855	/nfs/dbraw/zinc/16/58/55/656165855.db2.gz	DOVYXISUYSEMDS-JTQLQIEISA-N	-1	1	294.373	-0.095	20	30		CBEDMM
O=C1N=C(N=NC2CCOC23CCCC3)[N-]C1=O	ZINC000901205298	656317488	/nfs/dbraw/zinc/31/74/88/656317488.db2.gz	NTEDAKZBVVMLGZ-UHFFFAOYSA-N	-1	1	250.258	-0.323	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC000998751379	656577590	/nfs/dbraw/zinc/57/75/90/656577590.db2.gz	GNVDLDUDBMWREP-RKDXNWHRSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
C=CC(C)(C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000908460225	656731029	/nfs/dbraw/zinc/73/10/29/656731029.db2.gz	PTKBPKLGHVVIOT-UHFFFAOYSA-N	-1	1	287.341	-0.673	20	30		CBEDMM
C#CCO[N-]C(=O)CN1CCC[C@@H](C(=O)OCC)C1	ZINC000912450095	657264413	/nfs/dbraw/zinc/26/44/13/657264413.db2.gz	GXNIWUNCTPJDAX-LLVKDONJSA-N	-1	1	268.313	-0.058	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCC#N	ZINC000912550595	657285780	/nfs/dbraw/zinc/28/57/80/657285780.db2.gz	RPROMONDJANILW-UHFFFAOYSA-N	-1	1	258.259	-0.612	20	30		CBEDMM
C#Cc1ccc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)cn1	ZINC000913495077	657473166	/nfs/dbraw/zinc/47/31/66/657473166.db2.gz	QOTBDJPRZIGAAH-LLVKDONJSA-N	-1	1	284.279	-0.210	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CCC(c2nn[n-]n2)CC1	ZINC000913746311	657601656	/nfs/dbraw/zinc/60/16/56/657601656.db2.gz	NWKMNBDWZKCZSA-VIFPVBQESA-N	-1	1	263.301	-0.056	20	30		CBEDMM
C#CC1(O)CN(CCC[N-]C(=O)C(F)(F)F)C1	ZINC000934450176	659803631	/nfs/dbraw/zinc/80/36/31/659803631.db2.gz	SKXOJSCIULQBDG-UHFFFAOYSA-N	-1	1	250.220	-0.265	20	30		CBEDMM
C#CCN1CCC[C@H]1CNC(=O)c1cnc([O-])n(C)c1=O	ZINC001028069080	799105552	/nfs/dbraw/zinc/10/55/52/799105552.db2.gz	BEYVZOIBVFYGFP-JTQLQIEISA-N	-1	1	290.323	-0.687	20	30		CBEDMM
C#CCN1CCC[C@H]1CNC(=O)c1c[n-]n2c1nccc2=O	ZINC001028186396	799114798	/nfs/dbraw/zinc/11/47/98/799114798.db2.gz	KMZXVHCDUIXJNL-NSHDSACASA-N	-1	1	299.334	-0.150	20	30		CBEDMM
C=C(C)CCN1CC(NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001030779571	799376499	/nfs/dbraw/zinc/37/64/99/799376499.db2.gz	CMXAEIKRUGKZOJ-UHFFFAOYSA-N	-1	1	292.339	-0.134	20	30		CBEDMM
C=CCN1CC(CNC(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001032032720	799573012	/nfs/dbraw/zinc/57/30/12/799573012.db2.gz	IQEWMDCHRWADNZ-UHFFFAOYSA-N	-1	1	287.323	-0.130	20	30		CBEDMM
C=C(C)CN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001032498824	799635500	/nfs/dbraw/zinc/63/55/00/799635500.db2.gz	KWFKHOLRDDETOU-IUCAKERBSA-N	-1	1	291.311	-0.242	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@H]1CCN1CC#N	ZINC001038916479	801266236	/nfs/dbraw/zinc/26/62/36/801266236.db2.gz	DZFDGPFOFVEEBD-SSDOTTSWSA-N	-1	1	293.283	-0.776	20	30		CBEDMM
CN(C(=O)c1ncccc1[O-])[C@H]1CN(CC#N)C[C@@H]1O	ZINC001047358956	801850491	/nfs/dbraw/zinc/85/04/91/801850491.db2.gz	OCKHSMCLMWVGAB-ONGXEEELSA-N	-1	1	276.296	-0.572	20	30		CBEDMM
N#Cc1nc(=N[C@@H]2CCN(C(=O)Cn3nccn3)C2)cc[n-]1	ZINC001056711299	802441467	/nfs/dbraw/zinc/44/14/67/802441467.db2.gz	OSRAHYXQZIVTHI-SNVBAGLBSA-N	-1	1	298.310	-0.925	20	30		CBEDMM
C#CCC1(C(=O)NCCNCc2n[nH]c(=O)[n-]2)CCC1	ZINC001129124870	813821552	/nfs/dbraw/zinc/82/15/52/813821552.db2.gz	FVGASICGYZXPEK-UHFFFAOYSA-N	-1	1	277.328	-0.090	20	30		CBEDMM
Cc1cc(CC(=O)N([O-])C(=N)c2nonc2N)on1	ZINC001142205593	814704199	/nfs/dbraw/zinc/70/41/99/814704199.db2.gz	AXDGBMQSVSFHAW-UHFFFAOYSA-N	-1	1	266.217	-0.266	20	30		CBEDMM
O=C(CCS)Nc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001143992427	814771966	/nfs/dbraw/zinc/77/19/66/814771966.db2.gz	BUARBDSYDPJYGK-UHFFFAOYSA-N	-1	1	255.259	-0.026	20	30		CBEDMM
C#Cc1ccc(C(=O)NCCNCc2n[nH]c(=O)[n-]2)cn1	ZINC001148383058	814941252	/nfs/dbraw/zinc/94/12/52/814941252.db2.gz	PWOHJVYPZOJUGK-UHFFFAOYSA-N	-1	1	286.295	-0.594	20	30		CBEDMM
N#CC1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)CC1	ZINC001321566246	803784289	/nfs/dbraw/zinc/78/42/89/803784289.db2.gz	KOBVQSYKWJMTEE-UHFFFAOYSA-N	-1	1	276.296	-0.311	20	30		CBEDMM
C#CCN(CC)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001323189249	803987204	/nfs/dbraw/zinc/98/72/04/803987204.db2.gz	WYOUSASABHGSEQ-UHFFFAOYSA-N	-1	1	285.307	-0.238	20	30		CBEDMM
N#CCCCC(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001150804203	815044362	/nfs/dbraw/zinc/04/43/62/815044362.db2.gz	VGHSOJQENLYDPQ-MRVPVSSYSA-N	-1	1	250.262	-0.207	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CC[C@@H](O)[C@@H](O)C2)cc1[O-]	ZINC001151838954	815095443	/nfs/dbraw/zinc/09/54/43/815095443.db2.gz	WOSPTALSYJLMRY-PWSUYJOCSA-N	-1	1	262.265	-0.168	20	30		CBEDMM
N#C[C@H](NC(=O)c1cc(=O)c2cccc(O)c2[n-]1)C(N)=O	ZINC001152681042	815133462	/nfs/dbraw/zinc/13/34/62/815133462.db2.gz	CCSOBCBEKYNLPZ-QMMMGPOBSA-N	-1	1	286.247	-0.247	20	30		CBEDMM
C=CCO[C@H](C)C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001153135280	815151535	/nfs/dbraw/zinc/15/15/35/815151535.db2.gz	OZYJFMULMNDUEN-MRVPVSSYSA-N	-1	1	269.305	-0.693	20	30		CBEDMM
C#CCN1CC[C@H](NC(=O)c2cnc([O-])n(C)c2=O)[C@H]1C	ZINC001088789238	810356386	/nfs/dbraw/zinc/35/63/86/810356386.db2.gz	CGARBPQBCMBQEH-KOLCDFICSA-N	-1	1	290.323	-0.688	20	30		CBEDMM
CC#CCN1CC[C@H](NC(=O)c2[nH]nc(C)c2[O-])[C@H](O)C1	ZINC001090199793	810440777	/nfs/dbraw/zinc/44/07/77/810440777.db2.gz	JRTSHXUVIQUTMG-WDEREUQCSA-N	-1	1	292.339	-0.388	20	30		CBEDMM
N#CCN1CC[C@@H](NC(=O)c2ncccc2[O-])[C@H](O)C1	ZINC001090215193	810444682	/nfs/dbraw/zinc/44/46/82/810444682.db2.gz	CQMVPNJVVUVSST-MWLCHTKSSA-N	-1	1	276.296	-0.524	20	30		CBEDMM
C[C@@]1(C#N)CN(C(=O)CCn2cc[n-]c(=O)c2=O)CCO1	ZINC001157515662	815441306	/nfs/dbraw/zinc/44/13/06/815441306.db2.gz	NXVZDUGTCDFYAQ-CYBMUJFWSA-N	-1	1	292.295	-0.932	20	30		CBEDMM
Cc1ncc(CO)c(C=Nn2c(=O)cn[n-]c2=S)c1O	ZINC001116796186	812315729	/nfs/dbraw/zinc/31/57/29/812315729.db2.gz	VIEYKITUENUUAJ-UHFFFAOYSA-N	-1	1	293.308	-0.289	20	30		CBEDMM
C#CCCCC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001126339189	813637939	/nfs/dbraw/zinc/63/79/39/813637939.db2.gz	SEWCTZXJQNXJOX-UHFFFAOYSA-N	-1	1	251.290	-0.480	20	30		CBEDMM
O=C(CCc1nn[n-]n1)NCc1ccc(C(=O)NO)cc1	ZINC001139227440	814620762	/nfs/dbraw/zinc/62/07/62/814620762.db2.gz	PVHDDLGJTQRYSZ-UHFFFAOYSA-N	-1	1	290.283	-0.432	20	30		CBEDMM
N#C[C@@H](CO)NC(=O)c1ccc2n[n-]c(=S)n2c1	ZINC001140739237	814641018	/nfs/dbraw/zinc/64/10/18/814641018.db2.gz	FTFDZCIETWUPLP-ZETCQYMHSA-N	-1	1	263.282	-0.368	20	30		CBEDMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N[C@@H]1CCCN(O)C1=O	ZINC001159642183	815581827	/nfs/dbraw/zinc/58/18/27/815581827.db2.gz	UXKVPYIRUPSSMF-ZCFIWIBFSA-N	-1	1	298.324	-0.111	20	30		CBEDMM
CC(=O)N[C@H](C(=O)N([O-])C(=N)c1nonc1N)C(C)C	ZINC001144353833	814775569	/nfs/dbraw/zinc/77/55/69/814775569.db2.gz	NTEGGSAZDSDWDC-LURJTMIESA-N	-1	1	284.276	-0.644	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(=O)[nH]n1	ZINC001146976412	814860817	/nfs/dbraw/zinc/86/08/17/814860817.db2.gz	ZEMRFXAGDCFLRH-UHFFFAOYSA-N	-1	1	265.189	-0.996	20	30		CBEDMM
CN(C)c1ncc(C(=O)N([O-])C(=N)c2nonc2N)o1	ZINC001147041875	814870385	/nfs/dbraw/zinc/87/03/85/814870385.db2.gz	SPEMTKAYBZGKAA-UHFFFAOYSA-N	-1	1	281.232	-0.437	20	30		CBEDMM
Cc1nc(C#N)c([N-]C(=O)c2nccnc2C(N)=O)o1	ZINC001147746579	814913836	/nfs/dbraw/zinc/91/38/36/814913836.db2.gz	GZOBRRWVZUPYGZ-UHFFFAOYSA-N	-1	1	272.224	-0.004	20	30		CBEDMM
N#Cc1ccc(Nc2c(O)[nH]c(=O)[n-]c2=S)nc1	ZINC001160847413	815677484	/nfs/dbraw/zinc/67/74/84/815677484.db2.gz	JGOKWYMQPRREMY-SSDOTTSWSA-N	-1	1	261.266	-0.099	20	30		CBEDMM
COc1cc(C#N)nc(Nc2c(O)[nH]c(=O)[n-]c2=S)c1	ZINC001160849893	815680665	/nfs/dbraw/zinc/68/06/65/815680665.db2.gz	UVMGDELFBVNTDC-QMMMGPOBSA-N	-1	1	291.292	-0.091	20	30		CBEDMM
N#CC[C@@]1(O)CCN(C(=O)CCc2nn[n-]n2)C1	ZINC001163162939	815861934	/nfs/dbraw/zinc/86/19/34/815861934.db2.gz	NTQOTOWMWCXVQV-SNVBAGLBSA-N	-1	1	250.262	-0.991	20	30		CBEDMM
C#C[C@@H](C)N(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001297186797	816635592	/nfs/dbraw/zinc/63/55/92/816635592.db2.gz	PTOASDMPIAJQGK-ZCFIWIBFSA-N	-1	1	251.242	-0.010	20	30		CBEDMM
C=C(C)C[C@H]([N-]S(=O)(=O)[C@@H]1COC[C@H]1O)C(=O)OC	ZINC001309762326	816834242	/nfs/dbraw/zinc/83/42/42/816834242.db2.gz	SPRJXYQMNWSXFO-IVZWLZJFSA-N	-1	1	293.341	-0.827	20	30		CBEDMM
N#Cc1cccc(NC(=O)C(=O)NCc2nn[n-]n2)c1	ZINC001318628497	817128897	/nfs/dbraw/zinc/12/88/97/817128897.db2.gz	QITVPSWXXOBIOL-UHFFFAOYSA-N	-1	1	271.240	-0.674	20	30		CBEDMM
N#Cc1cc(F)ccc1NC(=O)C(=O)NCc1nn[n-]n1	ZINC001318977722	817154845	/nfs/dbraw/zinc/15/48/45/817154845.db2.gz	MGWZREOYWJOOBK-UHFFFAOYSA-N	-1	1	289.230	-0.535	20	30		CBEDMM
N#CCOc1cccc(CC(=O)NN2CC(=O)[N-]C2=O)c1	ZINC001319540297	817216857	/nfs/dbraw/zinc/21/68/57/817216857.db2.gz	WMQJVVDVKMLRLS-UHFFFAOYSA-N	-1	1	288.263	-0.286	20	30		CBEDMM
CCOC(=O)CS(=O)(=O)[N-]Cc1ncc(C#N)s1	ZINC001196001157	824143580	/nfs/dbraw/zinc/14/35/80/824143580.db2.gz	ONRFNOWQXIYYEI-UHFFFAOYSA-N	-1	1	289.338	-0.003	20	30		CBEDMM
COC(=O)c1nc2ccc(N[C@@H](C#N)C(N)=O)[n-]c-2n1	ZINC001170535917	820301385	/nfs/dbraw/zinc/30/13/85/820301385.db2.gz	KSCIPKGCPJUNBO-LURJTMIESA-N	-1	1	274.240	-0.466	20	30		CBEDMM
COC(=O)c1nc2ccc(N[C@@H](C#N)C(N)=O)nc2[n-]1	ZINC001170535917	820301404	/nfs/dbraw/zinc/30/14/04/820301404.db2.gz	KSCIPKGCPJUNBO-LURJTMIESA-N	-1	1	274.240	-0.466	20	30		CBEDMM
Cc1ccnn1CC(=O)N([O-])C(=N)c1nonc1N	ZINC001177044617	820489454	/nfs/dbraw/zinc/48/94/54/820489454.db2.gz	DCQZRNXIQJNKPY-UHFFFAOYSA-N	-1	1	265.233	-0.600	20	30		CBEDMM
CON=C(C(=O)NCc1nn[n-]n1)c1ccco1	ZINC001177353564	820506043	/nfs/dbraw/zinc/50/60/43/820506043.db2.gz	QFHFPMZIAFGVHW-JYRVWZFOSA-N	-1	1	250.218	-0.540	20	30		CBEDMM
CO/N=C(\C(=O)NCc1nn[n-]n1)c1ccco1	ZINC001177353564	820506049	/nfs/dbraw/zinc/50/60/49/820506049.db2.gz	QFHFPMZIAFGVHW-JYRVWZFOSA-N	-1	1	250.218	-0.540	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1(c2ncccn2)CC1	ZINC001178344559	820577680	/nfs/dbraw/zinc/57/76/80/820577680.db2.gz	MFVOLOOWBYZSQS-UHFFFAOYSA-N	-1	1	289.255	-0.283	20	30		CBEDMM
C[C@@]1(C#N)CN(C(=O)CCc2nn[n-]n2)CCO1	ZINC001179394433	820625901	/nfs/dbraw/zinc/62/59/01/820625901.db2.gz	YORNGBOCVUWVGD-SNVBAGLBSA-N	-1	1	250.262	-0.727	20	30		CBEDMM
C[C@H](C(=O)N([O-])C(=N)c1nonc1N)N1CCCC1	ZINC001180578247	820694906	/nfs/dbraw/zinc/69/49/06/820694906.db2.gz	YJLLSTNQCYSWOJ-ZCFIWIBFSA-N	-1	1	268.277	-0.321	20	30		CBEDMM
C=CCOCC(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001181618443	820804964	/nfs/dbraw/zinc/80/49/64/820804964.db2.gz	RDUUSPTZCSAFPC-SECBINFHSA-N	-1	1	281.316	-0.597	20	30		CBEDMM
CC(=O)N[C@@H](CCO)C(=O)N([O-])C(=N)c1ccccc1N	ZINC001182130117	820877734	/nfs/dbraw/zinc/87/77/34/820877734.db2.gz	LMBPQJYOZBMMRQ-NSHDSACASA-N	-1	1	294.311	-0.301	20	30		CBEDMM
N#CC1(C(=O)NN2CC(=O)[N-]C2=O)CCSCC1	ZINC001182303180	820895973	/nfs/dbraw/zinc/89/59/73/820895973.db2.gz	PMEJQKYJZOYKQS-UHFFFAOYSA-N	-1	1	268.298	-0.394	20	30		CBEDMM
COCC1(C(=O)N([O-])C(=N)c2nonc2N)CCOCC1	ZINC001182426875	820915889	/nfs/dbraw/zinc/91/58/89/820915889.db2.gz	KOXUUTHWWAUURL-UHFFFAOYSA-N	-1	1	299.287	-0.362	20	30		CBEDMM
CC1(C)OC(=O)C[C@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001182748457	820940176	/nfs/dbraw/zinc/94/01/76/820940176.db2.gz	JCTFLLAIBRQFRI-BYPYZUCNSA-N	-1	1	283.244	-0.463	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ccc(CO)cc1	ZINC001183687896	821021723	/nfs/dbraw/zinc/02/17/23/821021723.db2.gz	ZUHCCONZTRXQNG-UHFFFAOYSA-N	-1	1	291.267	-0.070	20	30		CBEDMM
CCOC(=O)[C@H](C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001184185521	821058884	/nfs/dbraw/zinc/05/88/84/821058884.db2.gz	SRFWSYFZYJIPOV-SCSAIBSYSA-N	-1	1	271.233	-0.606	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1[nH]c(=O)ccc1Cl	ZINC001184798237	821085059	/nfs/dbraw/zinc/08/50/59/821085059.db2.gz	JFSPHMMBEIYWPM-UHFFFAOYSA-N	-1	1	298.646	-0.311	20	30		CBEDMM
Cc1nn(C)c(C(=O)N([O-])C(=N)c2nonc2N)c1F	ZINC001185371782	821126269	/nfs/dbraw/zinc/12/62/69/821126269.db2.gz	NBKZXFCLAVBWRR-UHFFFAOYSA-N	-1	1	283.223	-0.310	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)CN1CC[C@H](O)C1	ZINC001186048586	821160339	/nfs/dbraw/zinc/16/03/39/821160339.db2.gz	OVGTYSKMGILFCD-VIFPVBQESA-N	-1	1	278.312	-0.121	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1n[nH]cc1Cl	ZINC001187830431	822298191	/nfs/dbraw/zinc/29/81/91/822298191.db2.gz	LKJOKSTUBOWSIN-UHFFFAOYSA-N	-1	1	271.624	-0.115	20	30		CBEDMM
CN(C)c1nccc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001187995714	822314428	/nfs/dbraw/zinc/31/44/28/822314428.db2.gz	QGNHTUOXKXGYOC-UHFFFAOYSA-N	-1	1	292.259	-0.635	20	30		CBEDMM
Cc1nccc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001188166747	822322583	/nfs/dbraw/zinc/32/25/83/822322583.db2.gz	IIQWUNLYPOMUSA-UHFFFAOYSA-N	-1	1	263.217	-0.393	20	30		CBEDMM
CCOC(=O)[C@H](CS)[N-]S(=O)(=O)CCC(=O)OC	ZINC001188400246	822338462	/nfs/dbraw/zinc/33/84/62/822338462.db2.gz	MQUDGOJOBZBYKF-ZETCQYMHSA-N	-1	1	299.370	-0.670	20	30		CBEDMM
CN1C(=O)C[C@H]([N-]S(=O)(=O)CC(C)(C)C#N)C1=O	ZINC001190239535	823808661	/nfs/dbraw/zinc/80/86/61/823808661.db2.gz	WLWJUSGCJXKFGZ-ZETCQYMHSA-N	-1	1	273.314	-0.787	20	30		CBEDMM
CC#CCN(C)S(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001190830556	823852541	/nfs/dbraw/zinc/85/25/41/823852541.db2.gz	TZLBPVAZDVKNKZ-UHFFFAOYSA-N	-1	1	271.298	-0.160	20	30		CBEDMM
CC#CCN(C)S(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001190830556	823852547	/nfs/dbraw/zinc/85/25/47/823852547.db2.gz	TZLBPVAZDVKNKZ-UHFFFAOYSA-N	-1	1	271.298	-0.160	20	30		CBEDMM
Cc1c[nH]c(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001191088247	823873627	/nfs/dbraw/zinc/87/36/27/823873627.db2.gz	QURCZDXBWVZFRB-UHFFFAOYSA-N	-1	1	251.206	-0.460	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnc(=O)[nH]c1	ZINC001191168652	823878470	/nfs/dbraw/zinc/87/84/70/823878470.db2.gz	RPRPPNOVYGSUMP-UHFFFAOYSA-N	-1	1	265.189	-0.996	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cn[nH]c(=O)c1	ZINC001191564506	823904236	/nfs/dbraw/zinc/90/42/36/823904236.db2.gz	OXMJJQYDWAZMAN-UHFFFAOYSA-N	-1	1	265.189	-0.996	20	30		CBEDMM
N#CCS(=O)(=O)[N-][C@@H](Cc1ccc(O)cc1)C(O)O	ZINC001192996347	823998238	/nfs/dbraw/zinc/99/82/38/823998238.db2.gz	USWSVBHCUGGKTC-JTQLQIEISA-N	-1	1	286.309	-0.943	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC001193287474	824018151	/nfs/dbraw/zinc/01/81/51/824018151.db2.gz	CASAFOARADINES-DTWKUNHWSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
N#Cc1cccc(C(=O)NCS(=O)(=O)[O-])c1O	ZINC001193657901	824042761	/nfs/dbraw/zinc/04/27/61/824042761.db2.gz	KWOFLFICVANHCP-UHFFFAOYSA-N	-1	1	256.239	-0.161	20	30		CBEDMM
COC(=O)c1cc(C(=O)n2nc(N)c(C#N)c2N)[n-]n1	ZINC001194282185	824068490	/nfs/dbraw/zinc/06/84/90/824068490.db2.gz	DJKSULHZGPAHRL-UHFFFAOYSA-N	-1	1	275.228	-0.883	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C1CCC(=O)CC1	ZINC001194820643	824092020	/nfs/dbraw/zinc/09/20/20/824092020.db2.gz	CVKPCQKQNULFBQ-JTQLQIEISA-N	-1	1	288.325	-0.127	20	30		CBEDMM
Cc1cnc(C)c(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001194908233	824095174	/nfs/dbraw/zinc/09/51/74/824095174.db2.gz	XKCZANWFSFRCFH-UHFFFAOYSA-N	-1	1	277.244	-0.084	20	30		CBEDMM
CCOC(=O)[C@H](C#N)NC(=O)c1c[nH]c(=S)[n-]c1=O	ZINC001196023835	824143959	/nfs/dbraw/zinc/14/39/59/824143959.db2.gz	MWIXVPKGUWKYPX-LURJTMIESA-N	-1	1	282.281	-0.344	20	30		CBEDMM
N#C[C@@H]1CNCCN1C(=O)c1c[nH]c(=S)[n-]c1=O	ZINC001196013860	824144857	/nfs/dbraw/zinc/14/48/57/824144857.db2.gz	HUDFKSYKWOPOAV-ZCFIWIBFSA-N	-1	1	265.298	-0.592	20	30		CBEDMM
C#C[C@@H]1COCCN1S(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001212123747	824501007	/nfs/dbraw/zinc/50/10/07/824501007.db2.gz	WHQPCBQTPMSXDV-MRVPVSSYSA-N	-1	1	299.308	-0.781	20	30		CBEDMM
C#C[C@@H]1COCCN1S(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001212123747	824501008	/nfs/dbraw/zinc/50/10/08/824501008.db2.gz	WHQPCBQTPMSXDV-MRVPVSSYSA-N	-1	1	299.308	-0.781	20	30		CBEDMM
N#Cc1c(O)ccc(OC(=O)[C@H](O)CC(=O)[O-])c1C#N	ZINC001227617602	825306964	/nfs/dbraw/zinc/30/69/64/825306964.db2.gz	FWWCBLWKWOZSRH-SECBINFHSA-N	-1	1	276.204	-0.123	20	30		CBEDMM
N#Cc1c(O)ccc(OC(=O)[C@@H](O)CC(=O)[O-])c1C#N	ZINC001227617608	825307179	/nfs/dbraw/zinc/30/71/79/825307179.db2.gz	FWWCBLWKWOZSRH-VIFPVBQESA-N	-1	1	276.204	-0.123	20	30		CBEDMM
C[C@@H](C#N)C(=O)N(C)C[C@@H]1CCN1Cc1nc(=O)n(C)[n-]1	ZINC001231246144	825400992	/nfs/dbraw/zinc/40/09/92/825400992.db2.gz	DESBLSMBPMDINR-UWVGGRQHSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C#C[C@H](Oc1c(=O)[n-]cnc1C(=O)OC)C(=O)OCC	ZINC001233758013	825434487	/nfs/dbraw/zinc/43/44/87/825434487.db2.gz	IQFAPEJKFPTWIS-ZETCQYMHSA-N	-1	1	280.236	-0.088	20	30		CBEDMM
C=C[C@H](Oc1c(C(N)=O)nc[n-]c1=O)C(=O)OC	ZINC001234472801	825468923	/nfs/dbraw/zinc/46/89/23/825468923.db2.gz	ZHCHSIUNVBPCHD-YFKPBYRVSA-N	-1	1	253.214	-0.613	20	30		CBEDMM
C#CCOC[C@@H](O)CNc1[n-]c(=O)nc2nc[nH]c21	ZINC001251891679	825804377	/nfs/dbraw/zinc/80/43/77/825804377.db2.gz	XIAJQTDOBSGGME-ZETCQYMHSA-N	-1	1	263.257	-0.567	20	30		CBEDMM
C=CC[C@H]([N-]S(=O)(=O)CC(=O)OC)C(=O)OC	ZINC001259030488	826086345	/nfs/dbraw/zinc/08/63/45/826086345.db2.gz	FUTMNLHINDXUBY-ZETCQYMHSA-N	-1	1	265.287	-0.804	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)CCc1cccc(F)c1)C(N)=O	ZINC001259777230	826098153	/nfs/dbraw/zinc/09/81/53/826098153.db2.gz	QJIKVZUWULYYDA-JTQLQIEISA-N	-1	1	285.300	-0.335	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)CCc1ccccc1)C(N)=O	ZINC001259740991	826098167	/nfs/dbraw/zinc/09/81/67/826098167.db2.gz	IBPBHHHYFKPNNI-SNVBAGLBSA-N	-1	1	267.310	-0.474	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C1CCOCC1	ZINC001259919228	826106449	/nfs/dbraw/zinc/10/64/49/826106449.db2.gz	MMOOGJYYSULJBX-VIFPVBQESA-N	-1	1	276.314	-0.460	20	30		CBEDMM
C=CCS(=O)(=O)[N-][C@@H]1COCCC12OCCO2	ZINC001259933224	826108807	/nfs/dbraw/zinc/10/88/07/826108807.db2.gz	DVMUJQLTCIFZHW-SECBINFHSA-N	-1	1	263.315	-0.376	20	30		CBEDMM
Cc1ccccc1CS(=O)(=O)[N-][C@H](C#N)C(N)=O	ZINC001260024814	826119044	/nfs/dbraw/zinc/11/90/44/826119044.db2.gz	JMAQTQOBYBBSGX-SNVBAGLBSA-N	-1	1	267.310	-0.208	20	30		CBEDMM
N#Cc1ccc(CS(=O)(=O)[N-][C@H](C#N)C(N)=O)cc1	ZINC001260047831	826119215	/nfs/dbraw/zinc/11/92/15/826119215.db2.gz	VKRJWXQTKJBDOY-SNVBAGLBSA-N	-1	1	278.293	-0.645	20	30		CBEDMM
CC#CC[C@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001261500276	826526228	/nfs/dbraw/zinc/52/62/28/826526228.db2.gz	MWCYSTKWYVORBT-SSDOTTSWSA-N	-1	1	281.268	-0.600	20	30		CBEDMM
CC(C)C#CC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001262173102	826648444	/nfs/dbraw/zinc/64/84/44/826648444.db2.gz	SYPKAVHDXASPAC-UHFFFAOYSA-N	-1	1	263.301	-0.331	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)c1c(C)[nH]c(=O)[n-]c1=S	ZINC001263828133	826782099	/nfs/dbraw/zinc/78/20/99/826782099.db2.gz	ATTOBOWURHMXJC-ZETCQYMHSA-N	-1	1	267.310	-0.107	20	30		CBEDMM
C#CCOCCC(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001267010163	827107312	/nfs/dbraw/zinc/10/73/12/827107312.db2.gz	MCNDSNKPLYZOEZ-JTQLQIEISA-N	-1	1	293.327	-0.759	20	30		CBEDMM
C=CCOCC(=O)N(C)[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001268053009	827247411	/nfs/dbraw/zinc/24/74/11/827247411.db2.gz	BUURWKSHDCIXOG-SECBINFHSA-N	-1	1	283.332	-0.351	20	30		CBEDMM
N#CCN1CCC[C@](CO)(NC(=O)c2ncccc2[O-])C1	ZINC001271957385	827741183	/nfs/dbraw/zinc/74/11/83/827741183.db2.gz	ILCFFSGZWYAWOJ-AWEZNQCLSA-N	-1	1	290.323	-0.133	20	30		CBEDMM
C#CCCCC(=O)N(C)C1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001277586256	828196785	/nfs/dbraw/zinc/19/67/85/828196785.db2.gz	NTXCEEPCADGZIY-UHFFFAOYSA-N	-1	1	291.355	-0.446	20	30		CBEDMM
N#CCN1CC[C@@](O)(CNC(=O)c2ncccc2[O-])C1	ZINC001278771386	828285561	/nfs/dbraw/zinc/28/55/61/828285561.db2.gz	NJOOCNAZTFQPQT-CYBMUJFWSA-N	-1	1	276.296	-0.523	20	30		CBEDMM
N#CCSCC(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001327586885	885417280	/nfs/dbraw/zinc/41/72/80/885417280.db2.gz	MCBJZJGGQZBFQX-ZETCQYMHSA-N	-1	1	268.302	-0.644	20	30		CBEDMM
C[C@@H](C#N)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001328074865	885568612	/nfs/dbraw/zinc/56/86/12/885568612.db2.gz	FHHFCNCSCNCPRQ-QMMMGPOBSA-N	-1	1	250.258	-0.797	20	30		CBEDMM
C#C[C@@H](C)N(C)c1nnc(Cc2nnn[n-]2)n1CC	ZINC001340922207	889515472	/nfs/dbraw/zinc/51/54/72/889515472.db2.gz	FQASZCAOFYRZBI-MRVPVSSYSA-N	-1	1	260.305	-0.140	20	30		CBEDMM
C#C[C@@H](C)N(C)c1nnc(Cc2nn[n-]n2)n1CC	ZINC001340922207	889515482	/nfs/dbraw/zinc/51/54/82/889515482.db2.gz	FQASZCAOFYRZBI-MRVPVSSYSA-N	-1	1	260.305	-0.140	20	30		CBEDMM
C#C[C@H](C)N(C)c1nnc(Cc2nnn[n-]2)n1CC	ZINC001340922208	889517208	/nfs/dbraw/zinc/51/72/08/889517208.db2.gz	FQASZCAOFYRZBI-QMMMGPOBSA-N	-1	1	260.305	-0.140	20	30		CBEDMM
C#C[C@H](C)N(C)c1nnc(Cc2nn[n-]n2)n1CC	ZINC001340922208	889517216	/nfs/dbraw/zinc/51/72/16/889517216.db2.gz	FQASZCAOFYRZBI-QMMMGPOBSA-N	-1	1	260.305	-0.140	20	30		CBEDMM
C#C[C@H]1CCCN(c2nnc(Cc3nnn[n-]3)n2C)C1	ZINC001341414123	889591768	/nfs/dbraw/zinc/59/17/68/889591768.db2.gz	IHXWVLSHIFQPBJ-VIFPVBQESA-N	-1	1	272.316	-0.231	20	30		CBEDMM
C#C[C@H]1CCCN(c2nnc(Cc3nn[n-]n3)n2C)C1	ZINC001341414123	889591780	/nfs/dbraw/zinc/59/17/80/889591780.db2.gz	IHXWVLSHIFQPBJ-VIFPVBQESA-N	-1	1	272.316	-0.231	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1	ZINC001348164172	890566344	/nfs/dbraw/zinc/56/63/44/890566344.db2.gz	CHWVSBVZKYSAKP-DTWKUNHWSA-N	-1	1	251.290	-0.472	20	30		CBEDMM
C=C(CO)C(=O)N1CCC[C@H](Cc2nn[n-]n2)C1	ZINC001350429637	890984276	/nfs/dbraw/zinc/98/42/76/890984276.db2.gz	QWBPUIVUNTUDJD-SECBINFHSA-N	-1	1	251.290	-0.471	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nnn[n-]2)n1CC=C	ZINC001352093390	891223015	/nfs/dbraw/zinc/22/30/15/891223015.db2.gz	KEKXMTHNSBUXBQ-UHFFFAOYSA-N	-1	1	268.284	-0.283	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nn[n-]n2)n1CC=C	ZINC001352093390	891223028	/nfs/dbraw/zinc/22/30/28/891223028.db2.gz	KEKXMTHNSBUXBQ-UHFFFAOYSA-N	-1	1	268.284	-0.283	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@H]2CC(N)=O)cc1[O-]	ZINC001362883562	893133584	/nfs/dbraw/zinc/13/35/84/893133584.db2.gz	GVMKTSOFKWJYAX-LLVKDONJSA-N	-1	1	289.291	-0.020	20	30		CBEDMM
COC[C@H](NC(=O)Cc1ccc(C#N)nc1)c1nn[n-]n1	ZINC001363436267	893676554	/nfs/dbraw/zinc/67/65/54/893676554.db2.gz	NMBGQHSIMKITHK-JTQLQIEISA-N	-1	1	287.283	-0.487	20	30		CBEDMM
N#Cc1ccc(CC(=O)N2CCOC[C@H]2c2nn[n-]n2)cn1	ZINC001363511637	893751111	/nfs/dbraw/zinc/75/11/11/893751111.db2.gz	JJWHYOFYPGYHRZ-NSHDSACASA-N	-1	1	299.294	-0.391	20	30		CBEDMM
Cn1c(=O)[n-]c(-n2cnc(CCCO)c2)c(C#N)c1=O	ZINC001363726540	893941230	/nfs/dbraw/zinc/94/12/30/893941230.db2.gz	HGASNLYCLDGYLB-UHFFFAOYSA-N	-1	1	275.268	-0.944	20	30		CBEDMM
N#Cc1c[n-]n2c1nc(CN1C[C@@H]3C(=O)OC[C@@H]3C1)cc2=O	ZINC001364777464	894609223	/nfs/dbraw/zinc/60/92/23/894609223.db2.gz	UQBLJKVYQMACIJ-ONGXEEELSA-N	-1	1	299.290	-0.089	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCn2cnccc2=O)o1	ZINC001364923753	894686305	/nfs/dbraw/zinc/68/63/05/894686305.db2.gz	PKSDQNGGIDVDFB-UHFFFAOYSA-N	-1	1	294.292	-0.314	20	30		CBEDMM
Cc1nc(CCNc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001365215198	894822905	/nfs/dbraw/zinc/82/29/05/894822905.db2.gz	IMNMQZWXLPFYCD-UHFFFAOYSA-N	-1	1	275.272	-0.974	20	30		CBEDMM
Cc1nnc(CCNc2[n-]c(=O)n(C)c(=O)c2C#N)[nH]1	ZINC001365215198	894822912	/nfs/dbraw/zinc/82/29/12/894822912.db2.gz	IMNMQZWXLPFYCD-UHFFFAOYSA-N	-1	1	275.272	-0.974	20	30		CBEDMM
COC(=O)[C@](C)(CO)[N-]S(=O)(=O)CC(C)(C)CC#N	ZINC001365713251	895100876	/nfs/dbraw/zinc/10/08/76/895100876.db2.gz	FNETZXADQSFJGZ-NSHDSACASA-N	-1	1	292.357	-0.230	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@H](O)CNC(=O)c1ncccc1[O-]	ZINC001452333851	913974965	/nfs/dbraw/zinc/97/49/65/913974965.db2.gz	LPAVZVCNRWMOGJ-IUCAKERBSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@H](O)CNC(=O)c1ncccc1[O-]	ZINC001452333836	913975717	/nfs/dbraw/zinc/97/57/17/913975717.db2.gz	LPAVZVCNRWMOGJ-BDAKNGLRSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C[C@@H](C#N)C(=O)N(C)[C@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001369206350	896167944	/nfs/dbraw/zinc/16/79/44/896167944.db2.gz	KNFXYIMNTTUIPP-WCBMZHEXSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
C[C@H](C#N)C(=O)NC1CN(C(=O)c2ncccc2[O-])C1	ZINC001374748349	897371960	/nfs/dbraw/zinc/37/19/60/897371960.db2.gz	BHYYATUDJZGSCW-MRVPVSSYSA-N	-1	1	274.280	-0.113	20	30		CBEDMM
CN(C(=O)c1[nH]c(=O)[n-]c(=O)c1N)C1(C#N)CCC1	ZINC001458012296	914615873	/nfs/dbraw/zinc/61/58/73/914615873.db2.gz	JELSPVVBWRHRRO-UHFFFAOYSA-N	-1	1	263.257	-0.012	20	30		CBEDMM
N#CC1(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CCOCC1	ZINC001411780475	904360930	/nfs/dbraw/zinc/36/09/30/904360930.db2.gz	SCYKQDAIBPNWHB-SECBINFHSA-N	-1	1	292.299	-0.580	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC[C@@](F)(C#N)C1	ZINC001412038072	904426019	/nfs/dbraw/zinc/42/60/19/904426019.db2.gz	WGIIHBGQHOVSCI-LLVKDONJSA-N	-1	1	282.231	-0.026	20	30		CBEDMM
Cn1c(C#N)ccc1C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001412525552	904608517	/nfs/dbraw/zinc/60/85/17/904608517.db2.gz	JSQQQYMGNHHICS-SNVBAGLBSA-N	-1	1	287.283	-0.376	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N2CC(C#N)C2)[n-]n1	ZINC001414273366	905384722	/nfs/dbraw/zinc/38/47/22/905384722.db2.gz	YSWJJNLBJDXPRB-UHFFFAOYSA-N	-1	1	270.270	-0.660	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N2CC(C#N)C2)n[n-]1	ZINC001414273366	905384737	/nfs/dbraw/zinc/38/47/37/905384737.db2.gz	YSWJJNLBJDXPRB-UHFFFAOYSA-N	-1	1	270.270	-0.660	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@H](C)C1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001422712756	907981096	/nfs/dbraw/zinc/98/10/96/907981096.db2.gz	NFXPVMJZSXPQNY-RKDXNWHRSA-N	-1	1	292.343	-0.795	20	30		CBEDMM
C[C@@H](NCc1n[nH]c(=O)[n-]1)[C@@H](C)NC(=O)C#CC1CC1	ZINC001505602117	921452707	/nfs/dbraw/zinc/45/27/07/921452707.db2.gz	DWTCQLMNJJWVDI-RKDXNWHRSA-N	-1	1	277.328	-0.094	20	30		CBEDMM
COC(=O)c1c(NC(=O)[C@@H](C)C#N)n[n-]c1OCCO	ZINC001434437989	910183117	/nfs/dbraw/zinc/18/31/17/910183117.db2.gz	KUCHTNALNSBCBJ-LURJTMIESA-N	-1	1	282.256	-0.334	20	30		CBEDMM
COC(=O)c1c(NC(=O)[C@@H](C)C#N)[n-]nc1OCCO	ZINC001434437989	910183126	/nfs/dbraw/zinc/18/31/26/910183126.db2.gz	KUCHTNALNSBCBJ-LURJTMIESA-N	-1	1	282.256	-0.334	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@H](C)N(C)Cc1nc(=O)n(C)[n-]1	ZINC001440905518	911542523	/nfs/dbraw/zinc/54/25/23/911542523.db2.gz	BSHSFZLUEWARMG-BDAKNGLRSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
C#C[C@@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC001468484619	915307830	/nfs/dbraw/zinc/30/78/30/915307830.db2.gz	XZEXRSYDOPOYBK-ZETCQYMHSA-N	-1	1	251.198	-0.581	20	30		CBEDMM
N#CC[C@]1(O)CCN(C(=O)CCCc2nn[n-]n2)C1	ZINC001469406299	915399358	/nfs/dbraw/zinc/39/93/58/915399358.db2.gz	RPXRDTJIEUUGPE-NSHDSACASA-N	-1	1	264.289	-0.601	20	30		CBEDMM
C#C[C@H](CC)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001475258118	915922721	/nfs/dbraw/zinc/92/27/21/915922721.db2.gz	QIKKOLZKRIDISZ-SSDOTTSWSA-N	-1	1	271.298	-0.824	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)NCC2(C#N)CC2)[n-]n1	ZINC001475245021	915924011	/nfs/dbraw/zinc/92/40/11/915924011.db2.gz	GINGJXRHACAHHI-UHFFFAOYSA-N	-1	1	284.297	-0.222	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)NCC2(C#N)CC2)n[n-]1	ZINC001475245021	915924018	/nfs/dbraw/zinc/92/40/18/915924018.db2.gz	GINGJXRHACAHHI-UHFFFAOYSA-N	-1	1	284.297	-0.222	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@H]1CCCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001479900650	916208765	/nfs/dbraw/zinc/20/87/65/916208765.db2.gz	XBRGEHGFUOBPHD-VHSXEESVSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C#CCN1CCC[C@](CO)(NC(=O)c2ncccc2[O-])C1	ZINC001484435116	917850734	/nfs/dbraw/zinc/85/07/34/917850734.db2.gz	RRNLJYXSDPGSHG-HNNXBMFYSA-N	-1	1	289.335	-0.023	20	30		CBEDMM
C=CCOCC(=O)N1C[C@H](NCc2n[nH]c(=O)[n-]2)C[C@H]1C	ZINC001486105265	918366163	/nfs/dbraw/zinc/36/61/63/918366163.db2.gz	OZULLGSEDUMHJP-NXEZZACHSA-N	-1	1	295.343	-0.208	20	30		CBEDMM
C=CCNC(=O)CN1CC(NC(=O)c2ncccc2[O-])C1	ZINC001494375975	919690022	/nfs/dbraw/zinc/69/00/22/919690022.db2.gz	UHIOZOJJPLYGAF-UHFFFAOYSA-N	-1	1	290.323	-0.497	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nnn[n-]2)n1CC1CC1	ZINC001527803285	922770222	/nfs/dbraw/zinc/77/02/22/922770222.db2.gz	MMLYKJHREYKTHS-UHFFFAOYSA-N	-1	1	258.289	-0.062	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nn[n-]n2)n1CC1CC1	ZINC001527803285	922770234	/nfs/dbraw/zinc/77/02/34/922770234.db2.gz	MMLYKJHREYKTHS-UHFFFAOYSA-N	-1	1	258.289	-0.062	20	30		CBEDMM
C=C[C@@H](O)C(=O)Nc1cc(S(N)(=O)=O)ccc1[O-]	ZINC001546106941	923333013	/nfs/dbraw/zinc/33/30/13/923333013.db2.gz	SNFGWTNXYNHWKQ-MRVPVSSYSA-N	-1	1	272.282	-0.475	20	30		CBEDMM
O=C(C#CC1CCOCC1)N1CC[C@H](c2nn[n-]n2)C1	ZINC001548761898	923497897	/nfs/dbraw/zinc/49/78/97/923497897.db2.gz	JKSXDMZWECDDPP-NSHDSACASA-N	-1	1	275.312	-0.054	20	30		CBEDMM
CC(C)(CC#N)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001556957578	924092870	/nfs/dbraw/zinc/09/28/70/924092870.db2.gz	HDRPTBZKXRGHRC-UHFFFAOYSA-N	-1	1	278.312	-0.017	20	30		CBEDMM
C[C@H]1OCC[C@@]1(O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286505068	352646203	/nfs/dbraw/zinc/64/62/03/352646203.db2.gz	ABSQPEUSCVRCSP-LDYMZIIASA-N	-1	1	286.309	-0.031	20	30		CBEDMM
CN1CC[C@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000286874928	352650653	/nfs/dbraw/zinc/65/06/53/352650653.db2.gz	MMICPIPTBPLZPY-QMMMGPOBSA-N	-1	1	269.282	-0.340	20	30		CBEDMM
CC(C)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(N)=O	ZINC000287105947	352652844	/nfs/dbraw/zinc/65/28/44/352652844.db2.gz	ZFPBYDLVMDOTRO-SECBINFHSA-N	-1	1	271.298	-0.061	20	30		CBEDMM
CN1C(=O)C[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000287279681	352654385	/nfs/dbraw/zinc/65/43/85/352654385.db2.gz	IQLZGGCYPNIGBM-SSDOTTSWSA-N	-1	1	283.265	-0.813	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CC(C(N)=O)=NO2)o1	ZINC000287373092	352655450	/nfs/dbraw/zinc/65/54/50/352655450.db2.gz	NCCFNGWNJWSBRY-SSDOTTSWSA-N	-1	1	298.280	-0.940	20	30		CBEDMM
C=CCn1c(SCC(=O)NCC#N)n[nH]c1=O	ZINC000348124732	353410886	/nfs/dbraw/zinc/41/08/86/353410886.db2.gz	TZJZYZCHMKFLGA-UHFFFAOYSA-N	-1	1	253.287	-0.098	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000350628944	353474531	/nfs/dbraw/zinc/47/45/31/353474531.db2.gz	YJHNNOFSMMRQEL-QMMMGPOBSA-N	-1	1	264.303	-0.602	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000360617771	353658478	/nfs/dbraw/zinc/65/84/78/353658478.db2.gz	GFBPRSYDQKFNSJ-JTQLQIEISA-N	-1	1	290.341	-0.046	20	30		CBEDMM
CNC(=O)[C@H](CO)[N-]S(=O)(=O)CC1(C#N)CCCC1	ZINC000360139137	353656471	/nfs/dbraw/zinc/65/64/71/353656471.db2.gz	JJWJTDHEKITEMY-VIFPVBQESA-N	-1	1	289.357	-0.903	20	30		CBEDMM
CNC(=O)[C@@H](CO)[N-]S(=O)(=O)CC1(C#N)CCCC1	ZINC000360139135	353656479	/nfs/dbraw/zinc/65/64/79/353656479.db2.gz	JJWJTDHEKITEMY-SECBINFHSA-N	-1	1	289.357	-0.903	20	30		CBEDMM
COC(=O)c1c[n-]c(SCC(=O)NCC#N)n1	ZINC000432668656	354252170	/nfs/dbraw/zinc/25/21/70/354252170.db2.gz	NXLRGEGSJRPTDG-UHFFFAOYSA-N	-1	1	254.271	-0.072	20	30		CBEDMM
C=C(C)CC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000451803714	354341307	/nfs/dbraw/zinc/34/13/07/354341307.db2.gz	SCXCZVXNHUGOGJ-UHFFFAOYSA-N	-1	1	287.341	-0.672	20	30		CBEDMM
C=C(CC)C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000452038718	354346389	/nfs/dbraw/zinc/34/63/89/354346389.db2.gz	FHDSEFGBIHXUDD-UHFFFAOYSA-N	-1	1	287.341	-0.672	20	30		CBEDMM
Cn1nnnc1CCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000589197185	355065841	/nfs/dbraw/zinc/06/58/41/355065841.db2.gz	GKOHLTONPPSLOZ-UHFFFAOYSA-N	-1	1	272.268	-0.240	20	30		CBEDMM
CCOC(=O)[C@@H](CO)NC(=O)c1cc([O-])cc(C#N)c1	ZINC000589204967	355066361	/nfs/dbraw/zinc/06/63/61/355066361.db2.gz	LIQAJFLABJVUAG-LLVKDONJSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N[C@]2(C(N)=O)CCOC2)c1	ZINC000594402710	355246103	/nfs/dbraw/zinc/24/61/03/355246103.db2.gz	PFSZFMGCEAHXQV-CYBMUJFWSA-N	-1	1	275.264	-0.362	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@@](C)(CO)C(=O)OC	ZINC000601437980	355597833	/nfs/dbraw/zinc/59/78/33/355597833.db2.gz	XJCLWOJEWXUZDQ-VIFPVBQESA-N	-1	1	251.304	-0.594	20	30		CBEDMM
C=C(C)C[C@H]([N-]S(=O)(=O)C1COC1)C(=O)OC	ZINC000601502158	355601342	/nfs/dbraw/zinc/60/13/42/355601342.db2.gz	MAYIZUHVGUUMMZ-VIFPVBQESA-N	-1	1	263.315	-0.188	20	30		CBEDMM
N#Cc1ccc(NCC(=O)NCc2nn[n-]n2)cc1	ZINC000609489112	355770023	/nfs/dbraw/zinc/77/00/23/355770023.db2.gz	LYODHIAKQPEVQZ-UHFFFAOYSA-N	-1	1	257.257	-0.200	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCC[C@H](c2nn[n-]n2)C1	ZINC000612814337	355851929	/nfs/dbraw/zinc/85/19/29/355851929.db2.gz	BHMHDTXQDKEOMP-GZMMTYOYSA-N	-1	1	251.290	-0.157	20	30		CBEDMM
Cn1nnc(CNC(=O)c2cc([O-])cc(C#N)c2)n1	ZINC000618893352	356198679	/nfs/dbraw/zinc/19/86/79/356198679.db2.gz	JQXFBSLNLHQTOB-UHFFFAOYSA-N	-1	1	258.241	-0.283	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1NC(=O)CCCc1nn[n-]n1	ZINC000635989753	357245839	/nfs/dbraw/zinc/24/58/39/357245839.db2.gz	SZISYKHTWVMIIW-BDAKNGLRSA-N	-1	1	251.290	-0.018	20	30		CBEDMM
Cn1cnc(C[N-]S(=O)(=O)c2ccc(C#N)o2)n1	ZINC000344729667	217292225	/nfs/dbraw/zinc/29/22/25/217292225.db2.gz	NPBPFKKHIOCATI-UHFFFAOYSA-N	-1	1	267.270	-0.242	20	30		CBEDMM
C#C[C@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000186036463	220229025	/nfs/dbraw/zinc/22/90/25/220229025.db2.gz	UXFZJNLFRJDTEV-ZETCQYMHSA-N	-1	1	256.283	-0.061	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)[C@@H]2CCCO2)o1	ZINC000528482446	373952642	/nfs/dbraw/zinc/95/26/42/373952642.db2.gz	BTMPEXGLCLMMBN-ZJUUUORDSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
CN1C(=O)CC[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000425218209	208009977	/nfs/dbraw/zinc/00/99/77/208009977.db2.gz	CYWVPTNYRNWVAO-MRVPVSSYSA-N	-1	1	297.292	-0.423	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@H](O)C[C@@H]2CO)cc1[O-]	ZINC000442807211	208368450	/nfs/dbraw/zinc/36/84/50/208368450.db2.gz	DJUZIQVRDVRMBZ-GHMZBOCLSA-N	-1	1	262.265	-0.168	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@@H](C(=O)OC)[C@H](C)O	ZINC000280556671	220280843	/nfs/dbraw/zinc/28/08/43/220280843.db2.gz	JTBQPSGOVRBYRS-JGVFFNPUSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
C#CCNC(=O)[C@H](C)N1CCC[C@H](c2n[n-]c(=O)o2)C1	ZINC000284348451	220294705	/nfs/dbraw/zinc/29/47/05/220294705.db2.gz	RSSFTWUQDKQTON-UWVGGRQHSA-N	-1	1	278.312	-0.320	20	30		CBEDMM
C=C[C@@H](CO)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000290269311	220305718	/nfs/dbraw/zinc/30/57/18/220305718.db2.gz	UEQFAISMLRMQEU-ZETCQYMHSA-N	-1	1	289.313	-0.588	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CNC(=O)C2)co1	ZINC000330891359	220366471	/nfs/dbraw/zinc/36/64/71/220366471.db2.gz	POBVFBYUVVLFOB-SSDOTTSWSA-N	-1	1	287.297	-0.619	20	30		CBEDMM
C[C@H](C#N)CN(C)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000332498673	220382873	/nfs/dbraw/zinc/38/28/73/220382873.db2.gz	SQPZODALEJJABD-SSDOTTSWSA-N	-1	1	271.289	-0.460	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)N(C)[C@@H](C)CC#N)C(=O)OC	ZINC000337748620	220397794	/nfs/dbraw/zinc/39/77/94/220397794.db2.gz	DXUXJWJVYCDYHO-IUCAKERBSA-N	-1	1	293.345	-0.757	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)N(C)[C@H](C)CC#N)C(=O)OC	ZINC000337748622	220398138	/nfs/dbraw/zinc/39/81/38/220398138.db2.gz	DXUXJWJVYCDYHO-RKDXNWHRSA-N	-1	1	293.345	-0.757	20	30		CBEDMM
N#Cc1ccccc1OCC(=O)NCc1nn[n-]n1	ZINC000044928988	419436731	/nfs/dbraw/zinc/43/67/31/419436731.db2.gz	XEHMLLSSXYJVCX-UHFFFAOYSA-N	-1	1	258.241	-0.233	20	30		CBEDMM
N#Cc1ccc(C(=O)NCc2nnc(N)o2)cc1[O-]	ZINC000354839543	419856518	/nfs/dbraw/zinc/85/65/18/419856518.db2.gz	QDBIEXUTJHNOJP-UHFFFAOYSA-N	-1	1	259.225	0.159	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@]2(C(N)=O)CCOC2)CCC1	ZINC000580094774	327697041	/nfs/dbraw/zinc/69/70/41/327697041.db2.gz	VNEHKAXNOFFHTF-LLVKDONJSA-N	-1	1	287.341	-0.756	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@]2(C(N)=O)CCOC2)o1	ZINC000579732896	335877108	/nfs/dbraw/zinc/87/71/08/335877108.db2.gz	BCDGOBCCIORXEX-SNVBAGLBSA-N	-1	1	285.281	-0.926	20	30		CBEDMM
C[C@H](Oc1ccc(C#N)cc1)C(=O)NN1CC(=O)[N-]C1=O	ZINC000029018343	582112280	/nfs/dbraw/zinc/11/22/80/582112280.db2.gz	PGQXTEGHMMOICM-QMMMGPOBSA-N	-1	1	288.263	-0.091	20	30		CBEDMM
Cc1n[nH]cc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000731158040	582152258	/nfs/dbraw/zinc/15/22/58/582152258.db2.gz	YVBPWXOYNDQHAX-UHFFFAOYSA-N	-1	1	258.245	-0.090	20	30		CBEDMM
C[C@H](CC#N)N(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733147820	582161613	/nfs/dbraw/zinc/16/16/13/582161613.db2.gz	HJHUVVOLJWJOHJ-SECBINFHSA-N	-1	1	264.285	-0.313	20	30		CBEDMM
C=CCOCC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000735437060	582182427	/nfs/dbraw/zinc/18/24/27/582182427.db2.gz	DFOXGUJJOBIITO-UHFFFAOYSA-N	-1	1	274.244	-0.397	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CCO[C@H](C(=O)[O-])C1	ZINC000736079997	582195527	/nfs/dbraw/zinc/19/55/27/582195527.db2.gz	QMAHTDYYSSXHFC-QWRGUYRKSA-N	-1	1	266.297	-0.604	20	30		CBEDMM
C#CCN1CCC(C(=O)Nc2n[nH]c(CC(=O)[O-])n2)CC1	ZINC000736079115	582195572	/nfs/dbraw/zinc/19/55/72/582195572.db2.gz	HGONYVWAZYVDSO-UHFFFAOYSA-N	-1	1	291.311	-0.285	20	30		CBEDMM
C[N@@H+]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000736849990	582223122	/nfs/dbraw/zinc/22/31/22/582223122.db2.gz	XCKLKGGPXMORPW-ZCFIWIBFSA-N	-1	1	287.287	-0.648	20	30		CBEDMM
C[N@H+]1CC[C@@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000736849990	582223123	/nfs/dbraw/zinc/22/31/23/582223123.db2.gz	XCKLKGGPXMORPW-ZCFIWIBFSA-N	-1	1	287.287	-0.648	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	ZINC000737508247	582240606	/nfs/dbraw/zinc/24/06/06/582240606.db2.gz	GJNLVDFJRLQGGS-RKDXNWHRSA-N	-1	1	251.286	-0.189	20	30		CBEDMM
O=c1nc(NN=Cc2ccc(CO)o2)nc2[nH][n-]cc1-2	ZINC000739411276	582263190	/nfs/dbraw/zinc/26/31/90/582263190.db2.gz	JFFZOFFCDBALMA-UHFFFAOYSA-N	-1	1	274.240	-0.037	20	30		CBEDMM
COCCOCC(C)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC000741164267	582267104	/nfs/dbraw/zinc/26/71/04/582267104.db2.gz	DRCWJYVKRTULCH-UHFFFAOYSA-N	-1	1	280.288	-0.117	20	30		CBEDMM
CCN1CCN(CC(=O)Nc2nc(C#N)c(C#N)[n-]2)CC1	ZINC000755688292	582302135	/nfs/dbraw/zinc/30/21/35/582302135.db2.gz	BZAYQZWWOIELJJ-UHFFFAOYSA-N	-1	1	287.327	-0.271	20	30		CBEDMM
C#CCOCCC(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000755884225	582302673	/nfs/dbraw/zinc/30/26/73/582302673.db2.gz	SRLFWOIVXYATNQ-VIFPVBQESA-N	-1	1	265.273	-0.861	20	30		CBEDMM
O=c1nc(NN=Cc2cn3cccnc3n2)nc2[nH][n-]cc1-2	ZINC000757574084	582305666	/nfs/dbraw/zinc/30/56/66/582305666.db2.gz	GHHIRDHRXJMFJK-UHFFFAOYSA-N	-1	1	295.266	-0.079	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)CC1(C#N)CCCC1)C(N)=O	ZINC000759079688	582309460	/nfs/dbraw/zinc/30/94/60/582309460.db2.gz	QCVCNUWIKOPGCD-VIFPVBQESA-N	-1	1	289.357	-0.510	20	30		CBEDMM
Nc1ncc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cn1	ZINC000781592394	582366310	/nfs/dbraw/zinc/36/63/10/582366310.db2.gz	ASVRDDTYEKAEMH-UHFFFAOYSA-N	-1	1	271.244	-0.750	20	30		CBEDMM
CC(C)(C#N)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000782100813	582367557	/nfs/dbraw/zinc/36/75/57/582367557.db2.gz	XTDGWQMWEMJQAK-UHFFFAOYSA-N	-1	1	264.285	-0.407	20	30		CBEDMM
N#Cc1ccc(C(=O)NC[C@H]2CC(C(N)=O)=NO2)cc1[O-]	ZINC000793900956	582399409	/nfs/dbraw/zinc/39/94/09/582399409.db2.gz	FDYNDUOZHZAGCE-SECBINFHSA-N	-1	1	288.263	-0.376	20	30		CBEDMM
O=C1N=C(NN=Cc2c(F)ccc([O-])c2F)NC1=O	ZINC000794525809	582405788	/nfs/dbraw/zinc/40/57/88/582405788.db2.gz	HUNHEDOAZSTEDJ-UHFFFAOYSA-N	-1	1	268.179	-0.394	20	30		CBEDMM
C[C@@H]1COC(=O)C1=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000794909156	582407131	/nfs/dbraw/zinc/40/71/31/582407131.db2.gz	PLNXNQYCIWZVBO-SCSAIBSYSA-N	-1	1	262.229	-0.607	20	30		CBEDMM
Cn1[n-]c(COC(=O)c2ccnc(C#N)c2)nc1=O	ZINC000795972087	582411032	/nfs/dbraw/zinc/41/10/32/582411032.db2.gz	OUUSZTPHADWHCZ-UHFFFAOYSA-N	-1	1	259.225	-0.268	20	30		CBEDMM
C[C@@H](OC(=O)c1cn[n-]n1)C(=O)NC1(C#N)CCC1	ZINC000805604961	582434412	/nfs/dbraw/zinc/43/44/12/582434412.db2.gz	SMTNNIZYRJCBIN-SSDOTTSWSA-N	-1	1	263.257	-0.088	20	30		CBEDMM
N#Cc1cnn2c1[nH]c(COC(=O)c1cn[n-]n1)cc2=O	ZINC000805605342	582434454	/nfs/dbraw/zinc/43/44/54/582434454.db2.gz	YJTRRZSKPZOGSR-UHFFFAOYSA-N	-1	1	285.223	-0.218	20	30		CBEDMM
C[C@](C#N)(NC(=O)COC(=O)c1cn[n-]n1)C1CC1	ZINC000805604714	582434493	/nfs/dbraw/zinc/43/44/93/582434493.db2.gz	DTSQKFOPTDPXJO-LLVKDONJSA-N	-1	1	263.257	-0.230	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cn[n-]n1	ZINC000805605992	582434578	/nfs/dbraw/zinc/43/45/78/582434578.db2.gz	DJDCWACLARGPFB-ZCFIWIBFSA-N	-1	1	267.245	-0.638	20	30		CBEDMM
N#CCCN(CCC#N)C(=O)COC(=O)c1cn[n-]n1	ZINC000805605983	582434595	/nfs/dbraw/zinc/43/45/95/582434595.db2.gz	QOCQCUDEGOCPLQ-UHFFFAOYSA-N	-1	1	276.256	-0.383	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H]1SC	ZINC000807979250	582440793	/nfs/dbraw/zinc/44/07/93/582440793.db2.gz	DLGAUVIVCOMCLZ-RQJHMYQMSA-N	-1	1	270.314	-0.515	20	30		CBEDMM
C#CCCS(=O)(=O)[N-]C(=O)CCCCc1cn[nH]n1	ZINC000810778569	582449462	/nfs/dbraw/zinc/44/94/62/582449462.db2.gz	DRCRIGDWKYXOCQ-UHFFFAOYSA-N	-1	1	284.341	-0.013	20	30		CBEDMM
Cn1ccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)n1	ZINC000814843129	582458177	/nfs/dbraw/zinc/45/81/77/582458177.db2.gz	LQYLLDSPOAKSNR-UHFFFAOYSA-N	-1	1	258.245	-0.389	20	30		CBEDMM
Cc1c[nH]nc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000814843006	582458376	/nfs/dbraw/zinc/45/83/76/582458376.db2.gz	JHAZFJCQZGTMIZ-UHFFFAOYSA-N	-1	1	258.245	-0.090	20	30		CBEDMM
COCC(Cc1ccccc1)N=NC1=NC(=O)C(=O)[N-]1	ZINC000814890267	582459065	/nfs/dbraw/zinc/45/90/65/582459065.db2.gz	SFSSNPYWCYXNOB-UHFFFAOYSA-N	-1	1	274.280	-0.167	20	30		CBEDMM
CC(C)(O)CCn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000819992331	582547005	/nfs/dbraw/zinc/54/70/05/582547005.db2.gz	WHMPPPVNWUBIRZ-UHFFFAOYSA-N	-1	1	262.277	-0.322	20	30		CBEDMM
CN(CCC#N)C(=O)CCN1CCO[C@H](C(=O)[O-])C1	ZINC000820579809	582575284	/nfs/dbraw/zinc/57/52/84/582575284.db2.gz	JDMBOOKYBJDOPW-JTQLQIEISA-N	-1	1	269.301	-0.466	20	30		CBEDMM
C[C@@H]1CC[C@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)O1	ZINC000820674009	582579829	/nfs/dbraw/zinc/57/98/29/582579829.db2.gz	AMHPNTWKVMNFKB-IYSWYEEDSA-N	-1	1	288.271	-0.033	20	30		CBEDMM
C#C[C@@H](NC(=O)CCCc1nn[n-]n1)[C@@H]1CCCO1	ZINC000822072140	582626369	/nfs/dbraw/zinc/62/63/69/582626369.db2.gz	DTEIIHFZPXVHMM-ZJUUUORDSA-N	-1	1	263.301	-0.181	20	30		CBEDMM
N#CCNC(=O)COC(=O)c1ccc(-c2nnn[n-]2)s1	ZINC000822810220	582648580	/nfs/dbraw/zinc/64/85/80/582648580.db2.gz	DSIVXJFLKHSYMT-UHFFFAOYSA-N	-1	1	292.280	-0.275	20	30		CBEDMM
N#CCNC(=O)COC(=O)c1ccc(-c2nn[n-]n2)s1	ZINC000822810220	582648582	/nfs/dbraw/zinc/64/85/82/582648582.db2.gz	DSIVXJFLKHSYMT-UHFFFAOYSA-N	-1	1	292.280	-0.275	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)[C@H]2CCCCO2)nc1-c1nn[nH]n1	ZINC000822815677	582648981	/nfs/dbraw/zinc/64/89/81/582648981.db2.gz	WKNLLDIWPYYKRM-SSDOTTSWSA-N	-1	1	288.271	-0.031	20	30		CBEDMM
C#CCN1CCN(c2ccc(-c3nnn[n-]3)nn2)CC1	ZINC000823850185	582681520	/nfs/dbraw/zinc/68/15/20/582681520.db2.gz	KVPGSNAAOJHMKZ-UHFFFAOYSA-N	-1	1	270.300	-0.588	20	30		CBEDMM
C#CCN1CCN(c2ccc(-c3nn[n-]n3)nn2)CC1	ZINC000823850185	582681522	/nfs/dbraw/zinc/68/15/22/582681522.db2.gz	KVPGSNAAOJHMKZ-UHFFFAOYSA-N	-1	1	270.300	-0.588	20	30		CBEDMM
C[C@@](C#N)(NC(=O)Cn1ccnc1-c1nnn[n-]1)C1CC1	ZINC000824034468	582685888	/nfs/dbraw/zinc/68/58/88/582685888.db2.gz	KGWMLBFWYWDSTM-LBPRGKRZSA-N	-1	1	286.299	-0.128	20	30		CBEDMM
C[C@@](C#N)(NC(=O)Cn1ccnc1-c1nn[n-]n1)C1CC1	ZINC000824034468	582685891	/nfs/dbraw/zinc/68/58/91/582685891.db2.gz	KGWMLBFWYWDSTM-LBPRGKRZSA-N	-1	1	286.299	-0.128	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@@](C)(CCC)C(=O)[O-])CC1	ZINC000825619301	582742418	/nfs/dbraw/zinc/74/24/18/582742418.db2.gz	KCZFWXGBKATKGZ-HNNXBMFYSA-N	-1	1	295.383	-0.003	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@](C)(C(=O)[O-])C2CC2)CC1	ZINC000825620051	582742689	/nfs/dbraw/zinc/74/26/89/582742689.db2.gz	SVXXSYYKPIYARV-HNNXBMFYSA-N	-1	1	293.367	-0.393	20	30		CBEDMM
CN(C(=O)Cn1cnc(C#N)c1-c1nn[n-]n1)C1CC1	ZINC000825820534	582747996	/nfs/dbraw/zinc/74/79/96/582747996.db2.gz	JIQYNPSQKBCIHT-UHFFFAOYSA-N	-1	1	272.272	-0.444	20	30		CBEDMM
Cc1nc(-c2nn[n-]n2)c(N=NCc2cn(C)nn2)o1	ZINC000826323320	582766639	/nfs/dbraw/zinc/76/66/39/582766639.db2.gz	ZQBIMCWPJKAIPN-UHFFFAOYSA-N	-1	1	274.248	-0.262	20	30		CBEDMM
N#CC1(NS(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)CC1	ZINC000826379826	582769674	/nfs/dbraw/zinc/76/96/74/582769674.db2.gz	CWMSPTBMBFFVKF-UHFFFAOYSA-N	-1	1	291.296	-0.404	20	30		CBEDMM
N#CC1(NS(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)CC1	ZINC000826379826	582769677	/nfs/dbraw/zinc/76/96/77/582769677.db2.gz	CWMSPTBMBFFVKF-UHFFFAOYSA-N	-1	1	291.296	-0.404	20	30		CBEDMM
N#C[C@H]1COCCN1Cc1ccnc(-c2nnn[n-]2)c1	ZINC000826380723	582769821	/nfs/dbraw/zinc/76/98/21/582769821.db2.gz	KOEBVSSFHABJMB-JTQLQIEISA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#C[C@H]1COCCN1Cc1ccnc(-c2nn[n-]n2)c1	ZINC000826380723	582769822	/nfs/dbraw/zinc/76/98/22/582769822.db2.gz	KOEBVSSFHABJMB-JTQLQIEISA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#C[C@@H]1COCCN1Cc1ccnc(-c2nnn[n-]2)c1	ZINC000826380724	582769878	/nfs/dbraw/zinc/76/98/78/582769878.db2.gz	KOEBVSSFHABJMB-SNVBAGLBSA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#C[C@@H]1COCCN1Cc1ccnc(-c2nn[n-]n2)c1	ZINC000826380724	582769879	/nfs/dbraw/zinc/76/98/79/582769879.db2.gz	KOEBVSSFHABJMB-SNVBAGLBSA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#Cc1ncn(CC(=O)NCC2CCC2)c1-c1nn[n-]n1	ZINC000826388196	582770247	/nfs/dbraw/zinc/77/02/47/582770247.db2.gz	MNZQWLXKATWLEH-UHFFFAOYSA-N	-1	1	286.299	-0.149	20	30		CBEDMM
N#Cc1ncn(CCn2cccn2)c1-c1nn[n-]n1	ZINC000826388046	582770473	/nfs/dbraw/zinc/77/04/73/582770473.db2.gz	GOUVYRIUTUGCHA-UHFFFAOYSA-N	-1	1	255.245	-0.168	20	30		CBEDMM
N#Cc1ccc(O)c(NC(=O)[C@@H](CC(N)=O)NC(=O)[O-])c1	ZINC000833976984	583097953	/nfs/dbraw/zinc/09/79/53/583097953.db2.gz	KAWREIVWXUMBFE-MRVPVSSYSA-N	-1	1	292.251	-0.286	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)CCOC(C)C)C(=O)OC	ZINC000841541525	583171880	/nfs/dbraw/zinc/17/18/80/583171880.db2.gz	UGXMCYADIFCJTF-SNVBAGLBSA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C=C(C)CO[N-]C(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000846537746	583375621	/nfs/dbraw/zinc/37/56/21/583375621.db2.gz	BUMKXMCSPWQZAO-UHFFFAOYSA-N	-1	1	263.257	-0.305	20	30		CBEDMM
C#C[C@@H]1CCCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000848284756	583438929	/nfs/dbraw/zinc/43/89/29/583438929.db2.gz	LXILMBHDAIQFJG-LLVKDONJSA-N	-1	1	275.308	-0.202	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)[N-]OCCN1CCCC1=O	ZINC000856042746	583654611	/nfs/dbraw/zinc/65/46/11/583654611.db2.gz	FJQSCAVCOOMWSH-LBPRGKRZSA-N	-1	1	256.302	-0.016	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1cn(C)nc1C(F)(F)F	ZINC000867340894	583949257	/nfs/dbraw/zinc/94/92/57/583949257.db2.gz	FKTXABGLAKCXAB-LURJTMIESA-N	-1	1	297.258	-0.289	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)N=[S@@](C)(=O)CC	ZINC000867533886	583956777	/nfs/dbraw/zinc/95/67/77/583956777.db2.gz	SYAYQSUGOZHWOC-UOWDBTKRSA-N	-1	1	256.349	-0.515	20	30		CBEDMM
C#CCO[N-]C(=O)C[C@@H](O)CNC(=O)OC(C)(C)C	ZINC000869252594	583996622	/nfs/dbraw/zinc/99/66/22/583996622.db2.gz	JZJUZFVGFOOMAS-SECBINFHSA-N	-1	1	272.301	-0.057	20	30		CBEDMM
CCC(N=NC1=NC(=O)C(=O)[N-]1)[C@H]1CCCOC1	ZINC000872361407	584056165	/nfs/dbraw/zinc/05/61/65/584056165.db2.gz	ZZCMKZNVQUXOJH-ZETCQYMHSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
CC(C)(C)[S@](C)(=O)=NS(=O)(=O)[N-]CC#CCO	ZINC000872501865	584056935	/nfs/dbraw/zinc/05/69/35/584056935.db2.gz	KMAJMCRYOSIQLT-INIZCTEOSA-N	-1	1	282.387	-0.287	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000879416316	584234581	/nfs/dbraw/zinc/23/45/81/584234581.db2.gz	QKYUUOZSQGEJCO-VIFPVBQESA-N	-1	1	273.296	-0.153	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)N=[S@](C)(=O)N(C)C	ZINC000882237427	584311072	/nfs/dbraw/zinc/31/10/72/584311072.db2.gz	NUKXEFHIINJRIO-NMIRZEMHSA-N	-1	1	297.402	-0.261	20	30		CBEDMM
C#CCn1cc(C[N-]S(=O)(=O)N=S(C)(C)=O)cn1	ZINC000882347632	584315004	/nfs/dbraw/zinc/31/50/04/584315004.db2.gz	LBTLTXCPDRBKBX-UHFFFAOYSA-N	-1	1	290.370	-0.422	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)c1ccns1)C(=O)OC	ZINC000885232292	584410388	/nfs/dbraw/zinc/41/03/88/584410388.db2.gz	UULCSXHHWZPKSQ-SSDOTTSWSA-N	-1	1	274.323	-0.014	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)c1ccns1)C(=O)OC	ZINC000885232297	584410556	/nfs/dbraw/zinc/41/05/56/584410556.db2.gz	UULCSXHHWZPKSQ-ZETCQYMHSA-N	-1	1	274.323	-0.014	20	30		CBEDMM
C#CCN1CCC[C@@H]([N-]S(=O)(=O)N=S(C)(C)=O)C1	ZINC000885508539	584416560	/nfs/dbraw/zinc/41/65/60/584416560.db2.gz	HSUDWUHULZDMDN-SNVBAGLBSA-N	-1	1	293.414	-0.354	20	30		CBEDMM
C#CCSCC(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000900624661	584817029	/nfs/dbraw/zinc/81/70/29/584817029.db2.gz	HUGJPOSJTVIWEC-QMMMGPOBSA-N	-1	1	267.314	-0.534	20	30		CBEDMM
CC1=C(C([O-])=C2C(=O)[N-]C(=O)NC2=O)CC[N@@H+]1C(C)C	ZINC000902837279	584884993	/nfs/dbraw/zinc/88/49/93/584884993.db2.gz	GFPALQVWJDJPSC-UHFFFAOYSA-N	-1	1	279.296	-0.074	20	30		CBEDMM
N#CCCNC(=O)CN(CCC(=O)[O-])C[C@H]1CCCO1	ZINC000739075825	600512255	/nfs/dbraw/zinc/51/22/55/600512255.db2.gz	NZIOONKPEFMFBA-LLVKDONJSA-N	-1	1	283.328	-0.028	20	30		CBEDMM
N#CC(C(=O)COCCNC(=O)[O-])C(=O)NC1CC1	ZINC000740303972	602676117	/nfs/dbraw/zinc/67/61/17/602676117.db2.gz	ONDSBSMQWDLSAR-MRVPVSSYSA-N	-1	1	269.257	-0.742	20	30		CBEDMM
C#CCN(C)[C@@H]1CCN(C(=O)c2cnc([O-])n(C)c2=O)C1	ZINC000972065416	613087244	/nfs/dbraw/zinc/08/72/44/613087244.db2.gz	ARTMKIZWNSYSSU-SNVBAGLBSA-N	-1	1	290.323	-0.735	20	30		CBEDMM
C#CCN(C)[C@H]1CCN(C(=O)c2cnc([O-])n(C)c2=O)C1	ZINC000972065415	613096490	/nfs/dbraw/zinc/09/64/90/613096490.db2.gz	ARTMKIZWNSYSSU-JTQLQIEISA-N	-1	1	290.323	-0.735	20	30		CBEDMM
C#CCN1C[C@H](O)[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC000957974895	613296051	/nfs/dbraw/zinc/29/60/51/613296051.db2.gz	KCIJVCJUQRWPME-UWVGGRQHSA-N	-1	1	278.312	-0.921	20	30		CBEDMM
C#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1c[n-]n2c1nccc2=O	ZINC000961985498	613321569	/nfs/dbraw/zinc/32/15/69/613321569.db2.gz	VACMAUCPOBGNBU-PJXYFTJBSA-N	-1	1	297.318	-0.684	20	30		CBEDMM
C=CCN1CC[C@@H](C)[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000967265011	613731862	/nfs/dbraw/zinc/73/18/62/613731862.db2.gz	RZAHQMVQZACTRU-BDAKNGLRSA-N	-1	1	293.327	-0.091	20	30		CBEDMM
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CC1[N+](=O)[O-]	ZINC000048869365	656017684	/nfs/dbraw/zinc/01/76/84/656017684.db2.gz	KBCPBGRTQYPYGI-RNFRBKRXSA-N	-1	1	263.275	-0.051	20	30		CBEDMM
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NN1CC(=O)[N-]C1=O	ZINC000906232160	656379870	/nfs/dbraw/zinc/37/98/70/656379870.db2.gz	KZZMRSNGMWXUQB-CBAPKCEASA-N	-1	1	253.258	-0.449	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907472316	656509800	/nfs/dbraw/zinc/50/98/00/656509800.db2.gz	BGYMLCIDXVDZRP-RNFRBKRXSA-N	-1	1	252.303	-0.024	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907472315	656510067	/nfs/dbraw/zinc/51/00/67/656510067.db2.gz	BGYMLCIDXVDZRP-NKWVEPMBSA-N	-1	1	252.303	-0.024	20	30		CBEDMM
C#CC1(O)CN(S(=O)(=O)c2cc(OC)ccc2[O-])C1	ZINC000908229962	656680335	/nfs/dbraw/zinc/68/03/35/656680335.db2.gz	NJEAELHHQOSJEM-UHFFFAOYSA-N	-1	1	283.305	-0.231	20	30		CBEDMM
C#CC1(F)CN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC000919940833	657862190	/nfs/dbraw/zinc/86/21/90/657862190.db2.gz	VIUNNYIOVYYSFL-UHFFFAOYSA-N	-1	1	267.216	-0.306	20	30		CBEDMM
C#CCN1CCC(NC(=O)c2cc(=O)n(C)[n-]2)CC1	ZINC000928650654	659059343	/nfs/dbraw/zinc/05/93/43/659059343.db2.gz	FSTFVSUCJONKSQ-UHFFFAOYSA-N	-1	1	262.313	-0.047	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC[C@H](N(C)Cc2nc(=O)n(C)[n-]2)C1	ZINC000971219486	659085953	/nfs/dbraw/zinc/08/59/53/659085953.db2.gz	ZKNOJIOFDRAZHT-ZJUUUORDSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@](C)(COC)C(=O)OC	ZINC000288219907	790464743	/nfs/dbraw/zinc/46/47/43/790464743.db2.gz	DRYSXWZINVJUAN-SNVBAGLBSA-N	-1	1	263.315	-0.493	20	30		CBEDMM
C#C[C@@](C)(CC)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000384232359	790535241	/nfs/dbraw/zinc/53/52/41/790535241.db2.gz	XVTBGCUQNDLKRJ-LBPRGKRZSA-N	-1	1	299.352	-0.836	20	30		CBEDMM
C#CCCN1C[C@@H](NC(=O)c2[nH]nc(C)c2[O-])[C@@H](O)C1	ZINC001083410011	806309075	/nfs/dbraw/zinc/30/90/75/806309075.db2.gz	QDFDZOUQFUZKNT-ZJUUUORDSA-N	-1	1	278.312	-0.778	20	30		CBEDMM
C=C(C)CN1CC(NC(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC001031249735	799462902	/nfs/dbraw/zinc/46/29/02/799462902.db2.gz	FZLZYESLEWIKTP-UHFFFAOYSA-N	-1	1	288.311	-0.592	20	30		CBEDMM
C#CCN1CCCC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001034292924	799829618	/nfs/dbraw/zinc/82/96/18/799829618.db2.gz	UDTQTKMIKZBWLD-VIFPVBQESA-N	-1	1	291.311	-0.500	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCC[C@@H]1CNCc1n[nH]c(=O)[n-]1	ZINC001034886141	799862204	/nfs/dbraw/zinc/86/22/04/799862204.db2.gz	GEJUFMJWAZMUCB-DTWKUNHWSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N(C)C1CN(CC#N)C1	ZINC001044180996	801627173	/nfs/dbraw/zinc/62/71/73/801627173.db2.gz	OJYZJTBKKPNUDK-UHFFFAOYSA-N	-1	1	293.283	-0.824	20	30		CBEDMM
C=CCN1CC(N(C)C(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC001044181594	801627750	/nfs/dbraw/zinc/62/77/50/801627750.db2.gz	COCYOAVNDTWMHX-UHFFFAOYSA-N	-1	1	288.311	-0.640	20	30		CBEDMM
C#CCN1C[C@H](O)[C@@H](N(C)C(=O)c2ncccc2[O-])C1	ZINC001047359529	801849932	/nfs/dbraw/zinc/84/99/32/801849932.db2.gz	YZIDYCJNZKRVKD-JQWIXIFHSA-N	-1	1	275.308	-0.463	20	30		CBEDMM
CC#CCN1C[C@H](O)[C@@H](N(C)C(=O)c2ncccc2[O-])C1	ZINC001047359264	801851126	/nfs/dbraw/zinc/85/11/26/801851126.db2.gz	SHJNFXKYTTTZDW-AAEUAGOBSA-N	-1	1	289.335	-0.072	20	30		CBEDMM
N#CCN1CCOC[C@H]1CNC(=O)c1ncccc1[O-]	ZINC001050892205	802091179	/nfs/dbraw/zinc/09/11/79/802091179.db2.gz	TWCNPWZOYDCYDV-SNVBAGLBSA-N	-1	1	276.296	-0.259	20	30		CBEDMM
C#CCN1CC2(C1)C[C@@H](NC(=O)c1ncccc1[O-])CO2	ZINC001053784787	802293526	/nfs/dbraw/zinc/29/35/26/802293526.db2.gz	XIXHKGPYBQFMPT-LLVKDONJSA-N	-1	1	287.319	-0.007	20	30		CBEDMM
C[C@H]1CN(C(=O)C#CC2CC2)C[C@@H]1NCc1n[nH]c(=O)[n-]1	ZINC001054657313	802362882	/nfs/dbraw/zinc/36/28/82/802362882.db2.gz	NBUFFWTVBXNACR-ONGXEEELSA-N	-1	1	289.339	-0.140	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cccc(O)c1O	ZINC001148212977	814934644	/nfs/dbraw/zinc/93/46/44/814934644.db2.gz	SVUDTTZVBHKHFK-UHFFFAOYSA-N	-1	1	279.212	-0.080	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C=Cc1c[nH]cn1	ZINC001142265409	814705322	/nfs/dbraw/zinc/70/53/22/814705322.db2.gz	QBGZPWBKCPLHGO-HSKOIEHPSA-N	-1	1	263.217	-0.369	20	30		CBEDMM
COCCc1noc(Cn2ccc(C=N[O-])nc2=O)n1	ZINC001322087544	803857521	/nfs/dbraw/zinc/85/75/21/803857521.db2.gz	BOUPFKKTUHZMGA-UHFFFAOYSA-N	-1	1	279.256	-0.328	20	30		CBEDMM
Cn1[n-]c(COC(=O)c2cnccc2C#N)nc1=O	ZINC001322643018	803922748	/nfs/dbraw/zinc/92/27/48/803922748.db2.gz	VQJHBABTBYADHB-UHFFFAOYSA-N	-1	1	259.225	-0.268	20	30		CBEDMM
C[C@@H](C#N)CNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001323676477	804056170	/nfs/dbraw/zinc/05/61/70/804056170.db2.gz	ZJUDYRFRALFSJU-QMMMGPOBSA-N	-1	1	286.295	-0.444	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnn2cccnc12	ZINC001150645676	815038665	/nfs/dbraw/zinc/03/86/65/815038665.db2.gz	YEPGYCNBLZKMTQ-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001152715969	815134367	/nfs/dbraw/zinc/13/43/67/815134367.db2.gz	FSKWCELVDQGXCL-VIFPVBQESA-N	-1	1	291.307	-0.091	20	30		CBEDMM
C=CCCOCC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001153086492	815148778	/nfs/dbraw/zinc/14/87/78/815148778.db2.gz	ZGJXPSVGWUMOHN-UHFFFAOYSA-N	-1	1	269.305	-0.691	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cccc2nncn21	ZINC001156057601	815333933	/nfs/dbraw/zinc/33/39/33/815333933.db2.gz	XJFWDQFXIWJWEL-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cn2ccnc2cn1	ZINC001156196340	815344198	/nfs/dbraw/zinc/34/41/98/815344198.db2.gz	ZAURXXBWBBTSBB-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
CC#CCN1CC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)[C@H]1C	ZINC001088708921	810354746	/nfs/dbraw/zinc/35/47/46/810354746.db2.gz	JSCWKZQJXMIKCY-BDAKNGLRSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
N#Cc1nccc(NCCNC(=O)c2ncccc2[O-])n1	ZINC001093563205	810669737	/nfs/dbraw/zinc/66/97/37/810669737.db2.gz	ZRPKGFZZXLWVDF-UHFFFAOYSA-N	-1	1	284.279	-0.287	20	30		CBEDMM
C=CCN1[C@@H]2CC[C@H]1[C@H](NC(=O)c1n[nH]c(=O)[n-]c1=O)C2	ZINC001097444980	810804392	/nfs/dbraw/zinc/80/43/92/810804392.db2.gz	RCKMLFOYHSPHSH-HLTSFMKQSA-N	-1	1	291.311	-0.196	20	30		CBEDMM
O=C1N=C(N=NC2CCC23CCOCC3)[N-]C1=O	ZINC001116924759	812339973	/nfs/dbraw/zinc/33/99/73/812339973.db2.gz	OMXTXKHNTXVUDQ-UHFFFAOYSA-N	-1	1	250.258	-0.465	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001117632361	812424001	/nfs/dbraw/zinc/42/40/01/812424001.db2.gz	BHEWAYIETHPXNN-VIFPVBQESA-N	-1	1	274.302	-0.526	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001117632361	812424004	/nfs/dbraw/zinc/42/40/04/812424004.db2.gz	BHEWAYIETHPXNN-VIFPVBQESA-N	-1	1	274.302	-0.526	20	30		CBEDMM
O=c1nc(C=N[O-])ccn1Cc1ncnn1CCF	ZINC001118597286	812585705	/nfs/dbraw/zinc/58/57/05/812585705.db2.gz	XZUOGMRQNLMYRA-UHFFFAOYSA-N	-1	1	266.236	-0.339	20	30		CBEDMM
C#CCN(Cc1cc(=O)n2[n-]c(N)nc2n1)CC1CC1	ZINC001118746978	812615485	/nfs/dbraw/zinc/61/54/85/812615485.db2.gz	UJEZHNIXXBHADT-UHFFFAOYSA-N	-1	1	272.312	-0.155	20	30		CBEDMM
C=C1CCN(C(=O)[C@@]2(C(=O)[O-])CNCCO2)CC1	ZINC001122119494	813120453	/nfs/dbraw/zinc/12/04/53/813120453.db2.gz	DDNRGRBWSFTYEN-GFCCVEGCSA-N	-1	1	254.286	-0.392	20	30		CBEDMM
C#CCCCCC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001125939125	813594029	/nfs/dbraw/zinc/59/40/29/813594029.db2.gz	UOXASXQHNLXTSL-UHFFFAOYSA-N	-1	1	265.317	-0.090	20	30		CBEDMM
Cc1c(C(=O)NCc2nn[n-]n2)cnn1CCC#N	ZINC001136627563	814563906	/nfs/dbraw/zinc/56/39/06/814563906.db2.gz	OPSORPKFNLIUNM-UHFFFAOYSA-N	-1	1	260.261	-0.452	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1cscn1	ZINC001142027146	814681147	/nfs/dbraw/zinc/68/11/47/814681147.db2.gz	BAWKNLNJXXKVLD-UHFFFAOYSA-N	-1	1	268.258	-0.106	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CC2CCN1CC2	ZINC001142626619	814725649	/nfs/dbraw/zinc/72/56/49/814725649.db2.gz	QXGRPUJXJBPCCY-SSDOTTSWSA-N	-1	1	280.288	-0.321	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1[C@@H]2COC[C@@H]21	ZINC001142638014	814727271	/nfs/dbraw/zinc/72/72/71/814727271.db2.gz	FBNQWKYAQDNMTL-SCDXWVJYSA-N	-1	1	253.218	-0.913	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1CCOCC1	ZINC001143007072	814748334	/nfs/dbraw/zinc/74/83/34/814748334.db2.gz	TVAKJBFTJGWJGU-UHFFFAOYSA-N	-1	1	255.234	-0.378	20	30		CBEDMM
CC(=O)N[C@@H](C(=O)N([O-])C(=N)c1nonc1N)C(C)C	ZINC001144353834	814775600	/nfs/dbraw/zinc/77/56/00/814775600.db2.gz	NTEGGSAZDSDWDC-ZCFIWIBFSA-N	-1	1	284.276	-0.644	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1csnn1	ZINC001146811166	814849405	/nfs/dbraw/zinc/84/94/05/814849405.db2.gz	QQHQUOQHCMNYBC-UHFFFAOYSA-N	-1	1	255.219	-0.640	20	30		CBEDMM
COc1cnc(C(=O)N([O-])C(=N)c2nonc2N)nc1	ZINC001147029386	814869445	/nfs/dbraw/zinc/86/94/45/814869445.db2.gz	RPYTWEXBKCHXSY-UHFFFAOYSA-N	-1	1	279.216	-0.693	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnc(Cl)nc1	ZINC001147718213	814914055	/nfs/dbraw/zinc/91/40/55/814914055.db2.gz	DIEZJEHFHJCCLV-UHFFFAOYSA-N	-1	1	283.635	-0.048	20	30		CBEDMM
Cc1ncc(CO)c(C(=O)N2CCO[C@H](C#N)C2)c1[O-]	ZINC001147838343	814918762	/nfs/dbraw/zinc/91/87/62/814918762.db2.gz	OJEDSIMGRVFQLM-SNVBAGLBSA-N	-1	1	277.280	-0.048	20	30		CBEDMM
CCOC(=O)c1n[n-]c(CNC(=O)[C@@H](C)C#N)n1	ZINC001161163336	815722791	/nfs/dbraw/zinc/72/27/91/815722791.db2.gz	DKUXRHZQLVVTTO-LURJTMIESA-N	-1	1	251.246	-0.243	20	30		CBEDMM
C=CCN1CCN(CCNC(=O)c2[nH]nc(C)c2[O-])CC1	ZINC001316963811	816908082	/nfs/dbraw/zinc/90/80/82/816908082.db2.gz	LTTPGFYRSKJFDO-UHFFFAOYSA-N	-1	1	293.371	-0.043	20	30		CBEDMM
C#CCOCCC(=O)N(C)[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001319456200	817207940	/nfs/dbraw/zinc/20/79/40/817207940.db2.gz	XVBUOVMWORWOCM-SNVBAGLBSA-N	-1	1	295.343	-0.513	20	30		CBEDMM
Cc1nnc(CCC(=O)N([O-])C(=N)c2nonc2N)s1	ZINC001176275862	820444761	/nfs/dbraw/zinc/44/47/61/820444761.db2.gz	YQAULMCGHDISQS-UHFFFAOYSA-N	-1	1	297.300	-0.012	20	30		CBEDMM
N#Cc1ccccc1N1CCN(C(=O)Cc2nn[n-]n2)CC1	ZINC001176837742	820461935	/nfs/dbraw/zinc/46/19/35/820461935.db2.gz	DVVGLSIEXUTXNY-UHFFFAOYSA-N	-1	1	297.322	-0.037	20	30		CBEDMM
C=CCOC(=O)N[C@H]1CCCN(C(=O)Cc2nn[n-]n2)C1	ZINC001176842806	820466828	/nfs/dbraw/zinc/46/68/28/820466828.db2.gz	SSPIXJYPHRJMEI-VIFPVBQESA-N	-1	1	294.315	-0.355	20	30		CBEDMM
Cn1cccc1CC(=O)N([O-])C(=N)c1nonc1N	ZINC001177315771	820503081	/nfs/dbraw/zinc/50/30/81/820503081.db2.gz	BECRBEWECVPCEC-UHFFFAOYSA-N	-1	1	264.245	-0.224	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ccon1	ZINC001177509301	820523877	/nfs/dbraw/zinc/52/38/77/820523877.db2.gz	ODPHDKSURDBNNP-UHFFFAOYSA-N	-1	1	252.190	-0.574	20	30		CBEDMM
Nc1[nH]c(=O)[n-]c(=O)c1NC(=O)C#Cc1cccnc1	ZINC001177772869	820537611	/nfs/dbraw/zinc/53/76/11/820537611.db2.gz	DMPGOSVWGRUXLF-UHFFFAOYSA-N	-1	1	271.236	-0.145	20	30		CBEDMM
COC[C@@H](NC(=O)CC1(C#N)CC1)c1nn[n-]n1	ZINC001177829148	820541550	/nfs/dbraw/zinc/54/15/50/820541550.db2.gz	WHLSFPPNEJGLIN-SSDOTTSWSA-N	-1	1	250.262	-0.303	20	30		CBEDMM
C[C@H](C#N)C(=O)NC(=N)SCCS(=O)(=O)[O-]	ZINC001179901316	820645558	/nfs/dbraw/zinc/64/55/58/820645558.db2.gz	WUROOHYVODHMEW-RXMQYKEDSA-N	-1	1	265.316	-0.182	20	30		CBEDMM
CC(=O)C[C@H](C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001181247544	820767888	/nfs/dbraw/zinc/76/78/88/820767888.db2.gz	PJISXMZSFYLHAI-BYPYZUCNSA-N	-1	1	255.234	-0.190	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)COCCO	ZINC001181790616	820829775	/nfs/dbraw/zinc/82/97/75/820829775.db2.gz	INCWPGNGGKPASF-UHFFFAOYSA-N	-1	1	253.258	-0.179	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@H]1C[C@H]1C(N)=O	ZINC001182375936	820902830	/nfs/dbraw/zinc/90/28/30/820902830.db2.gz	FJQLWHGQTPWUNA-SFYZADRCSA-N	-1	1	262.269	-0.067	20	30		CBEDMM
C=CCCC(=O)N1CCO[C@H](CNCc2n[nH]c(=O)[n-]2)C1	ZINC001280565998	828360900	/nfs/dbraw/zinc/36/09/00/828360900.db2.gz	JFKKFYFTMJQVSI-SNVBAGLBSA-N	-1	1	295.343	-0.207	20	30		CBEDMM
COCCn1nccc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001187850947	822300605	/nfs/dbraw/zinc/30/06/05/822300605.db2.gz	DOFQQZYUZNPDOR-UHFFFAOYSA-N	-1	1	295.259	-0.648	20	30		CBEDMM
CN1C(=O)C[C@@H]([N-]S(=O)(=O)CC(C)(C)C#N)C1=O	ZINC001190239526	823808204	/nfs/dbraw/zinc/80/82/04/823808204.db2.gz	WLWJUSGCJXKFGZ-SSDOTTSWSA-N	-1	1	273.314	-0.787	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2COCO2)o1	ZINC001191150165	823877286	/nfs/dbraw/zinc/87/72/86/823877286.db2.gz	VNRVCXHUGURXLK-QMMMGPOBSA-N	-1	1	258.255	-0.198	20	30		CBEDMM
CC#CCN(C)[C@@H]1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001191162609	823877817	/nfs/dbraw/zinc/87/78/17/823877817.db2.gz	OEUODGCTTJYZBF-SECBINFHSA-N	-1	1	291.311	-0.548	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccn[nH]c1=O	ZINC001192378737	823962537	/nfs/dbraw/zinc/96/25/37/823962537.db2.gz	ALBXIYGLULPSGH-UHFFFAOYSA-N	-1	1	265.189	-0.996	20	30		CBEDMM
N#CCS(=O)(=O)[N-][C@H]1Cc2ccccc2NC1=O	ZINC001192988635	823997180	/nfs/dbraw/zinc/99/71/80/823997180.db2.gz	UEICKWWWVNFYIB-JTQLQIEISA-N	-1	1	265.294	-0.007	20	30		CBEDMM
CCOC(=O)CC1([N-]S(=O)(=O)CC#N)COC1	ZINC001192994383	823997788	/nfs/dbraw/zinc/99/77/88/823997788.db2.gz	UTWNOJSEWMZYNQ-UHFFFAOYSA-N	-1	1	262.287	-0.848	20	30		CBEDMM
N#CCS(=O)(=O)NCC(=O)c1ccc([O-])c(O)c1	ZINC001192996635	823998138	/nfs/dbraw/zinc/99/81/38/823998138.db2.gz	XCXQTVAQLDVHNJ-UHFFFAOYSA-N	-1	1	270.266	-0.277	20	30		CBEDMM
C[C@@H](C#N)S(=O)(=O)[N-]c1[nH]c(=O)[nH]c(=O)c1N=O	ZINC001193107324	824003682	/nfs/dbraw/zinc/00/36/82/824003682.db2.gz	TUTPRQULZDZCBL-VKHMYHEASA-N	-1	1	273.230	-0.061	20	30		CBEDMM
COC(=O)[C@H](CS)[N-]S(=O)(=O)[C@H](C)C#N	ZINC001193168747	824010496	/nfs/dbraw/zinc/01/04/96/824010496.db2.gz	JXCZFMPJDOQSND-RITPCOANSA-N	-1	1	252.317	-0.711	20	30		CBEDMM
COC(=O)c1ncc(=O)[nH]c1[N-]S(=O)(=O)[C@H](C)C#N	ZINC001193172642	824011353	/nfs/dbraw/zinc/01/13/53/824011353.db2.gz	FGOMMQAVXDQAOQ-RXMQYKEDSA-N	-1	1	286.269	-0.790	20	30		CBEDMM
N#C[C@@H](NC(=O)c1ccc(O)c([O-])c1Cl)C(N)=O	ZINC001193247012	824016459	/nfs/dbraw/zinc/01/64/59/824016459.db2.gz	HQXGWQVPUKZMBG-RXMQYKEDSA-N	-1	1	269.644	-0.142	20	30		CBEDMM
Cc1cc(N)ncc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001194339292	824070336	/nfs/dbraw/zinc/07/03/36/824070336.db2.gz	NGRFENQPTQGDQE-UHFFFAOYSA-N	-1	1	277.244	-0.206	20	30		CBEDMM
COc1cc(C(=O)N([O-])C(=N)c2nonc2N)n(C)n1	ZINC001194732586	824086671	/nfs/dbraw/zinc/08/66/71/824086671.db2.gz	XTFNYUHTFNCMDR-UHFFFAOYSA-N	-1	1	281.232	-0.749	20	30		CBEDMM
N#C[C@@H](NC(=O)c1cc([O-])cnc1Cl)C(N)=O	ZINC001195313100	824110498	/nfs/dbraw/zinc/11/04/98/824110498.db2.gz	PMFQIEYBZQYDKP-ZCFIWIBFSA-N	-1	1	254.633	-0.452	20	30		CBEDMM
N#C[C@H]1CN(C(=O)c2c[nH]c(=S)[n-]c2=O)CCO1	ZINC001196015732	824144688	/nfs/dbraw/zinc/14/46/88/824144688.db2.gz	HMXSSQCMZFAEFJ-LURJTMIESA-N	-1	1	266.282	-0.165	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1csc(CO)n1	ZINC001196370774	824159488	/nfs/dbraw/zinc/15/94/88/824159488.db2.gz	MHWAZDWROQAASL-UHFFFAOYSA-N	-1	1	284.257	-0.542	20	30		CBEDMM
COC(=O)[C@H](CS)[N-]S(=O)(=O)Cc1cccnc1	ZINC001197474514	824191951	/nfs/dbraw/zinc/19/19/51/824191951.db2.gz	WPNCXCCJPJXWFH-VIFPVBQESA-N	-1	1	290.366	-0.028	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CC1CCOCC1)C(=O)OC	ZINC001212123462	824502141	/nfs/dbraw/zinc/50/21/41/824502141.db2.gz	NJCSBJWFLYQMJM-NSHDSACASA-N	-1	1	289.353	-0.103	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnc(CN)s1	ZINC001218517349	824579945	/nfs/dbraw/zinc/57/99/45/824579945.db2.gz	IBDUIPTVQKHJGF-UHFFFAOYSA-N	-1	1	283.273	-0.576	20	30		CBEDMM
N#Cc1ccccc1C[C@H](N)C(=O)NCc1n[nH]c(=O)[n-]1	ZINC001220251873	824996204	/nfs/dbraw/zinc/99/62/04/824996204.db2.gz	INVMKOWUPVSZIJ-JTQLQIEISA-N	-1	1	286.295	-0.432	20	30		CBEDMM
CC1(C)CC(=O)C=C(NC(=O)[C@@H](N)Cc2nnn[n-]2)C1	ZINC001220413921	825034316	/nfs/dbraw/zinc/03/43/16/825034316.db2.gz	TZUCKWWVQZVAQD-VIFPVBQESA-N	-1	1	278.316	-0.541	20	30		CBEDMM
C=CC(=O)OC[C@@H](COC(=O)C(=C)C)OCc1nn[n-]n1	ZINC001223028873	825225434	/nfs/dbraw/zinc/22/54/34/825225434.db2.gz	DKWWWFPTILDXTR-VIFPVBQESA-N	-1	1	296.283	-0.067	20	30		CBEDMM
C#C[C@H](Oc1nc2[nH]c(=O)[nH]c([O-])c-2n1)C(=O)OCC	ZINC001227430385	825303335	/nfs/dbraw/zinc/30/33/35/825303335.db2.gz	KJTDJEYZTQTITI-YFKPBYRVSA-N	-1	1	278.224	-0.292	20	30		CBEDMM
C#C[C@H](Oc1nc2c([n-]1)[nH]c(=O)[nH]c2=O)C(=O)OCC	ZINC001227430385	825303345	/nfs/dbraw/zinc/30/33/45/825303345.db2.gz	KJTDJEYZTQTITI-YFKPBYRVSA-N	-1	1	278.224	-0.292	20	30		CBEDMM
CCOC(=O)C[C@@H](CC#N)Oc1nc(=O)[nH]c(=O)[n-]1	ZINC001227566574	825305316	/nfs/dbraw/zinc/30/53/16/825305316.db2.gz	HTDQHHOFYXVLHZ-ZCFIWIBFSA-N	-1	1	268.229	-0.103	20	30		CBEDMM
CC[C@H](C#CC(=O)OC)Oc1c(C(N)=O)nc(C)[n-]c1=O	ZINC001234479188	825470456	/nfs/dbraw/zinc/47/04/56/825470456.db2.gz	XJEVPKVTEQQOQP-MRVPVSSYSA-N	-1	1	293.279	-0.077	20	30		CBEDMM
C#C[C@H](Oc1c(C(N)=O)nc(C)[n-]c1=O)C(=O)OCC	ZINC001234477743	825470584	/nfs/dbraw/zinc/47/05/84/825470584.db2.gz	OYALCQKNDQQOEE-ZETCQYMHSA-N	-1	1	279.252	-0.467	20	30		CBEDMM
C[C@@H](CC#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001251810947	825789660	/nfs/dbraw/zinc/78/96/60/825789660.db2.gz	RAQLAGMWZDQZDG-QMMMGPOBSA-N	-1	1	250.258	-0.655	20	30		CBEDMM
C=CCOC[C@@H](O)CNc1[n-]c(=O)nc2nc[nH]c21	ZINC001252493321	825873166	/nfs/dbraw/zinc/87/31/66/825873166.db2.gz	PPVFEDZLBRDULN-ZETCQYMHSA-N	-1	1	265.273	-0.015	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)/C=C/c1ccccc1)C(N)=O	ZINC001253078466	825899025	/nfs/dbraw/zinc/89/90/25/825899025.db2.gz	KNNHQUGONPJQOM-VQCYPWCPSA-N	-1	1	265.294	-0.046	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)c1ccc(F)c(F)c1F)C(N)=O	ZINC001259082074	826091197	/nfs/dbraw/zinc/09/11/97/826091197.db2.gz	JXDKUPMLPWLEPZ-RXMQYKEDSA-N	-1	1	293.226	-0.240	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)CCc1cccc(F)c1)C(N)=O	ZINC001259777231	826098881	/nfs/dbraw/zinc/09/88/81/826098881.db2.gz	QJIKVZUWULYYDA-SNVBAGLBSA-N	-1	1	285.300	-0.335	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)CC1CCCCC1)C(N)=O	ZINC001259622074	826099010	/nfs/dbraw/zinc/09/90/10/826099010.db2.gz	OPPWCLGNCQWJAO-VIFPVBQESA-N	-1	1	259.331	-0.136	20	30		CBEDMM
COc1ccc(CS(=O)(=O)[N-][C@@H](C#N)C(N)=O)cc1	ZINC001259905031	826104697	/nfs/dbraw/zinc/10/46/97/826104697.db2.gz	ZWDHOWYIGYTTFR-JTQLQIEISA-N	-1	1	283.309	-0.508	20	30		CBEDMM
C=CCN1CC[C@@H]1CN(C)C(=O)Cn1c(=O)[n-][nH]c1=O	ZINC001264378929	826806760	/nfs/dbraw/zinc/80/67/60/826806760.db2.gz	VDURUHDTJWCCMX-SECBINFHSA-N	-1	1	281.316	-0.592	20	30		CBEDMM
C#CCO[C@H](C)C(=O)NC[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001265775602	826917405	/nfs/dbraw/zinc/91/74/05/826917405.db2.gz	UDDFCIVSKHJARD-DTWKUNHWSA-N	-1	1	281.316	-0.857	20	30		CBEDMM
C[C@@H](CNC(=O)C#CC1CC1)NCc1n[nH]c(=O)[n-]1	ZINC001266937761	827091595	/nfs/dbraw/zinc/09/15/95/827091595.db2.gz	OORSTNBKASDACQ-QMMMGPOBSA-N	-1	1	263.301	-0.482	20	30		CBEDMM
C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)Cc1nn[n-]n1	ZINC001269576719	827519413	/nfs/dbraw/zinc/51/94/13/827519413.db2.gz	UFSDQXPPJUDCGI-NXEZZACHSA-N	-1	1	290.327	-0.480	20	30		CBEDMM
N#CCN1CCC[C@@](CO)(NC(=O)c2ncccc2[O-])C1	ZINC001271957386	827741008	/nfs/dbraw/zinc/74/10/08/827741008.db2.gz	ILCFFSGZWYAWOJ-CQSZACIVSA-N	-1	1	290.323	-0.133	20	30		CBEDMM
C=C(C)CCC(=O)NC[C@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001272435277	827797804	/nfs/dbraw/zinc/79/78/04/827797804.db2.gz	QHLXXLQNYFLLCL-SECBINFHSA-N	-1	1	283.332	-0.567	20	30		CBEDMM
N#CCNC[C@H]1CN(C(=O)c2ncccc2[O-])CCO1	ZINC001273250858	827878632	/nfs/dbraw/zinc/87/86/32/827878632.db2.gz	DOURTMOHHNKLFL-JTQLQIEISA-N	-1	1	276.296	-0.259	20	30		CBEDMM
C#CCO[N-]C(=O)Cc1nnc(C2CCOCC2)[nH]1	ZINC001348872572	890715366	/nfs/dbraw/zinc/71/53/66/890715366.db2.gz	LMAJLKKREYGEER-UHFFFAOYSA-N	-1	1	264.285	-0.078	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@H](C)CC#N	ZINC001326234427	884948617	/nfs/dbraw/zinc/94/86/17/884948617.db2.gz	NPJFBTATPRBSAX-RXMQYKEDSA-N	-1	1	252.230	-0.072	20	30		CBEDMM
C=CCC[C@@H](O)CN[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C	ZINC001252615663	884801934	/nfs/dbraw/zinc/80/19/34/884801934.db2.gz	CCGXXIGFRJXYEY-YIZRAAEISA-N	-1	1	278.330	-0.695	20	30		CBEDMM
N#CCSCC(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001327586883	885416818	/nfs/dbraw/zinc/41/68/18/885416818.db2.gz	MCBJZJGGQZBFQX-SSDOTTSWSA-N	-1	1	268.302	-0.644	20	30		CBEDMM
C=C[C@](C)(O)C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001328533415	885719594	/nfs/dbraw/zinc/71/95/94/885719594.db2.gz	VBHVEHNVYMLPPN-QMMMGPOBSA-N	-1	1	260.275	-0.916	20	30		CBEDMM
C=C[C@](C)(O)C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001328533415	885719606	/nfs/dbraw/zinc/71/96/06/885719606.db2.gz	VBHVEHNVYMLPPN-QMMMGPOBSA-N	-1	1	260.275	-0.916	20	30		CBEDMM
CC#CCN1CC([C@H](C)NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC001330074536	886347034	/nfs/dbraw/zinc/34/70/34/886347034.db2.gz	OEKAIHYCBDALFA-VIFPVBQESA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCN([C@H](C)CC(=O)[O-])CC1	ZINC001332174786	887142301	/nfs/dbraw/zinc/14/23/01/887142301.db2.gz	HPQXZCIAMNVEDZ-MFKMUULPSA-N	-1	1	270.329	-0.069	20	30		CBEDMM
C#CCC1(O)CCN(C(=O)CCCc2nn[n-]n2)CC1	ZINC001332267510	887177812	/nfs/dbraw/zinc/17/78/12/887177812.db2.gz	WJCWZMOZYFSUJR-UHFFFAOYSA-N	-1	1	277.328	-0.101	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CC[C@](OC)(C(=O)[O-])C1	ZINC001332629364	887381898	/nfs/dbraw/zinc/38/18/98/887381898.db2.gz	MNXSSMSNBXSTLJ-SMDDNHRTSA-N	-1	1	280.324	-0.214	20	30		CBEDMM
C#CCN(C)CCN(C(=O)c1n[nH]c(=O)[n-]c1=O)C(C)C	ZINC001332710518	887415562	/nfs/dbraw/zinc/41/55/62/887415562.db2.gz	GSNZSBVAZFJGGY-UHFFFAOYSA-N	-1	1	293.327	-0.302	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCO[C@H](C)C1	ZINC001339090765	889240944	/nfs/dbraw/zinc/24/09/44/889240944.db2.gz	FXXHYAXFSLVAFF-MRVPVSSYSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCO[C@H](C)C1	ZINC001339090765	889240958	/nfs/dbraw/zinc/24/09/58/889240958.db2.gz	FXXHYAXFSLVAFF-MRVPVSSYSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C#C[C@@H]1CCCN(c2nnc(Cc3nnn[n-]3)n2C)C1	ZINC001341414121	889592758	/nfs/dbraw/zinc/59/27/58/889592758.db2.gz	IHXWVLSHIFQPBJ-SECBINFHSA-N	-1	1	272.316	-0.231	20	30		CBEDMM
C#C[C@@H]1CCCN(c2nnc(Cc3nn[n-]n3)n2C)C1	ZINC001341414121	889592770	/nfs/dbraw/zinc/59/27/70/889592770.db2.gz	IHXWVLSHIFQPBJ-SECBINFHSA-N	-1	1	272.316	-0.231	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nnn[n-]2)n1C[C@@H]1CCCO1	ZINC001343047910	889861831	/nfs/dbraw/zinc/86/18/31/889861831.db2.gz	HKZRKKDTBFBOGV-VIFPVBQESA-N	-1	1	288.315	-0.293	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nn[n-]n2)n1C[C@@H]1CCCO1	ZINC001343047910	889861836	/nfs/dbraw/zinc/86/18/36/889861836.db2.gz	HKZRKKDTBFBOGV-VIFPVBQESA-N	-1	1	288.315	-0.293	20	30		CBEDMM
C=C(C)C[C@@H](NC(C)=O)C(=O)NCc1nn[n-]n1	ZINC001348537402	890643997	/nfs/dbraw/zinc/64/39/97/890643997.db2.gz	ZJNQILSJYGYZAV-MRVPVSSYSA-N	-1	1	252.278	-0.713	20	30		CBEDMM
C#C[C@@H]([N-]S(=O)(=O)N=S(C)(C)=O)C1CCOCC1	ZINC001348613527	890663382	/nfs/dbraw/zinc/66/33/82/890663382.db2.gz	LLEGROBUSDJYPU-SNVBAGLBSA-N	-1	1	294.398	-0.023	20	30		CBEDMM
C#CCN(CC#C)Cc1cc(=O)n2[n-]c(N)nc2n1	ZINC001351139145	891111513	/nfs/dbraw/zinc/11/15/13/891111513.db2.gz	BBWQJYUGHDOQNW-UHFFFAOYSA-N	-1	1	256.269	-0.932	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N(C)OC	ZINC001351669343	891170172	/nfs/dbraw/zinc/17/01/72/891170172.db2.gz	PWYYBBPDTJAGKV-UHFFFAOYSA-N	-1	1	250.266	-0.434	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N(C)OC	ZINC001351669343	891170178	/nfs/dbraw/zinc/17/01/78/891170178.db2.gz	PWYYBBPDTJAGKV-UHFFFAOYSA-N	-1	1	250.266	-0.434	20	30		CBEDMM
Cc1cnc(C(=O)N[C@H]2CCN(O)C2=O)c([O-])c1	ZINC001450153466	913650962	/nfs/dbraw/zinc/65/09/62/913650962.db2.gz	CXTZRDLXYGNQCU-ZETCQYMHSA-N	-1	1	251.242	-0.184	20	30		CBEDMM
O=C(N[C@H]1CCN(O)C1=O)c1cccc2nc(CO)[nH]c21	ZINC001450156430	913651045	/nfs/dbraw/zinc/65/10/45/913651045.db2.gz	LOJALJJLQRHBJR-VIFPVBQESA-N	-1	1	290.279	-0.225	20	30		CBEDMM
COC[C@@H](NC(=O)Cc1ccc(C#N)nc1)c1nn[n-]n1	ZINC001363436271	893676845	/nfs/dbraw/zinc/67/68/45/893676845.db2.gz	NMBGQHSIMKITHK-SNVBAGLBSA-N	-1	1	287.283	-0.487	20	30		CBEDMM
N#Cc1c[nH]c(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)c1	ZINC001363513784	893754761	/nfs/dbraw/zinc/75/47/61/893754761.db2.gz	RXEWNMKQSMLCDZ-SECBINFHSA-N	-1	1	273.256	-0.387	20	30		CBEDMM
CN1CC[C@H]1CNC(=O)CCn1cc(C#N)c(=O)[n-]c1=O	ZINC001363609275	893843534	/nfs/dbraw/zinc/84/35/34/893843534.db2.gz	SAHDZXDIWIHJQQ-JTQLQIEISA-N	-1	1	291.311	-0.969	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCO[C@@](C)(C#N)C1	ZINC001363658000	893887467	/nfs/dbraw/zinc/88/74/67/893887467.db2.gz	XPEPUEFNLJFVES-LBPRGKRZSA-N	-1	1	294.267	-0.349	20	30		CBEDMM
Cn1c(=O)[n-]c(NCCN2CCCOCC2)c(C#N)c1=O	ZINC001364168307	894225484	/nfs/dbraw/zinc/22/54/84/894225484.db2.gz	HSYVOXRZEAGIRR-UHFFFAOYSA-N	-1	1	293.327	-0.921	20	30		CBEDMM
C[C@@H](O)CN(CCO)Cc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001364436629	894417432	/nfs/dbraw/zinc/41/74/32/894417432.db2.gz	SICXKUOXGSQJNF-SECBINFHSA-N	-1	1	291.311	-0.518	20	30		CBEDMM
CO[C@@H]1COC[C@H]1NCc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001364457520	894435739	/nfs/dbraw/zinc/43/57/39/894435739.db2.gz	VYBQKURQPCIZHF-GHMZBOCLSA-N	-1	1	289.295	-0.190	20	30		CBEDMM
CCOC(=O)[C@H](COC)[N-]S(=O)(=O)N(C)CCC#N	ZINC001364958053	894698461	/nfs/dbraw/zinc/69/84/61/894698461.db2.gz	YEVMDDLSKVCNHK-VIFPVBQESA-N	-1	1	293.345	-0.756	20	30		CBEDMM
COC[C@](C)(CO)NCc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001365321853	894900529	/nfs/dbraw/zinc/90/05/29/894900529.db2.gz	SWKDFGZXEJRSTN-ZDUSSCGKSA-N	-1	1	291.311	-0.206	20	30		CBEDMM
C[C@H](C#N)C(=O)N(C)[C@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001369206311	896168174	/nfs/dbraw/zinc/16/81/74/896168174.db2.gz	KNFXYIMNTTUIPP-PSASIEDQSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
C[C@@H](C#N)C(=O)NCC[C@@H]1CCN(Cc2n[nH]c(=O)[n-]2)C1	ZINC001391304283	900349809	/nfs/dbraw/zinc/34/98/09/900349809.db2.gz	XHYSIOKTYGBKMB-VHSXEESVSA-N	-1	1	292.343	-0.002	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@@H]1CCCN1Cc1nc(=O)n(C)[n-]1	ZINC001403983138	902921925	/nfs/dbraw/zinc/92/19/25/902921925.db2.gz	IJPQSLVLJJTNLK-UWVGGRQHSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@H]1CCCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001404703324	903016952	/nfs/dbraw/zinc/01/69/52/903016952.db2.gz	XBRGEHGFUOBPHD-ZJUUUORDSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@H](C)CN(C)Cc1nc(=O)n(C)[n-]1	ZINC001406589874	903440038	/nfs/dbraw/zinc/44/00/38/903440038.db2.gz	QEIMMYGHWHIKNB-IUCAKERBSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
CC[C@@](C)(C#N)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001412056313	904436291	/nfs/dbraw/zinc/43/62/91/904436291.db2.gz	KJEJBGBEUDHSEP-NSHDSACASA-N	-1	1	278.316	-0.050	20	30		CBEDMM
COC[C@H](NC(=O)c1ccc(C#N)n1C)c1nn[n-]n1	ZINC001412615690	904642254	/nfs/dbraw/zinc/64/22/54/904642254.db2.gz	XLPJKBZQYXWVSJ-QMMMGPOBSA-N	-1	1	275.272	-0.473	20	30		CBEDMM
CC(C)(C#N)CS(=O)(=O)[N-]CC(=O)N=S(C)(C)=O	ZINC001413380699	905047979	/nfs/dbraw/zinc/04/79/79/905047979.db2.gz	LGMPCLCFYPZJFW-UHFFFAOYSA-N	-1	1	295.386	-0.290	20	30		CBEDMM
N#C[C@H]1CN(C(=O)CCCc2nn[n-]n2)CCN1C1CC1	ZINC001413411831	905063608	/nfs/dbraw/zinc/06/36/08/905063608.db2.gz	LPZWEVDLIRWDRK-NSHDSACASA-N	-1	1	289.343	-0.279	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CO)[C@@H]2CCOC2)o1	ZINC001414240388	905378414	/nfs/dbraw/zinc/37/84/14/905378414.db2.gz	RMJCEUKWOKKVPM-SCZZXKLOSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
N#C[C@@H]1CSCCN1C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001416969937	905843358	/nfs/dbraw/zinc/84/33/58/905843358.db2.gz	MKADNAHSIJWBDA-RXMQYKEDSA-N	-1	1	281.297	-0.449	20	30		CBEDMM
Cc1nc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)ccc1C#N	ZINC001418863803	906499459	/nfs/dbraw/zinc/49/94/59/906499459.db2.gz	OYDBDNUGRITBMH-LLVKDONJSA-N	-1	1	299.294	-0.012	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@@H](CO)[C@H](CO)C2)cc1[O-]	ZINC001434212900	910045023	/nfs/dbraw/zinc/04/50/23/910045023.db2.gz	LAQUTYUIOYCKDA-RYUDHWBXSA-N	-1	1	276.292	-0.063	20	30		CBEDMM
N#Cc1cc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)co1	ZINC001434273315	910067392	/nfs/dbraw/zinc/06/73/92/910067392.db2.gz	CKABDMDEVQRPRH-SECBINFHSA-N	-1	1	274.240	-0.122	20	30		CBEDMM
N#C[C@@]1(NC(=O)CCc2nn[n-]n2)CCSC1	ZINC001464722272	915002721	/nfs/dbraw/zinc/00/27/21/915002721.db2.gz	OVGBFJSOBHHYIY-VIFPVBQESA-N	-1	1	252.303	-0.352	20	30		CBEDMM
N#Cc1ccnc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)c1	ZINC001464881435	915023862	/nfs/dbraw/zinc/02/38/62/915023862.db2.gz	ICSNZQQOIZROGJ-SNVBAGLBSA-N	-1	1	285.267	-0.320	20	30		CBEDMM
N#C[C@]1(F)CCN(C(=O)CNC(=O)c2ncccc2[O-])C1	ZINC001466909256	915165592	/nfs/dbraw/zinc/16/55/92/915165592.db2.gz	UVZTXCIMINYCER-CYBMUJFWSA-N	-1	1	292.270	-0.019	20	30		CBEDMM
C=CCn1cc(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)nn1	ZINC001472499057	915741911	/nfs/dbraw/zinc/74/19/11/915741911.db2.gz	ZQVZGHAHKOASNO-UHFFFAOYSA-N	-1	1	297.300	-0.762	20	30		CBEDMM
C=CCn1cc(C(=O)Nc2n[n-]c(S(C)(=O)=O)n2)nn1	ZINC001472499057	915741920	/nfs/dbraw/zinc/74/19/20/915741920.db2.gz	ZQVZGHAHKOASNO-UHFFFAOYSA-N	-1	1	297.300	-0.762	20	30		CBEDMM
C#C[C@@H](CC)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC001475257532	915923849	/nfs/dbraw/zinc/92/38/49/915923849.db2.gz	IOMRMJIRSLADEJ-ZETCQYMHSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
CC(C)[C@@H](CNC(=O)[C@H](C)C#N)NCc1n[nH]c(=O)[n-]1	ZINC001482520681	917155810	/nfs/dbraw/zinc/15/58/10/917155810.db2.gz	BLVKRYZBQIIYAW-RKDXNWHRSA-N	-1	1	280.332	-0.100	20	30		CBEDMM
C#CCN1CCC[C@@](CO)(NC(=O)c2ncccc2[O-])C1	ZINC001484435118	917849735	/nfs/dbraw/zinc/84/97/35/917849735.db2.gz	RRNLJYXSDPGSHG-OAHLLOKOSA-N	-1	1	289.335	-0.023	20	30		CBEDMM
C=CCOCC(=O)N[C@@H](C)[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001485130814	918008036	/nfs/dbraw/zinc/00/80/36/918008036.db2.gz	WDQBNYYAHZUOAM-BDAKNGLRSA-N	-1	1	283.332	-0.304	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)NC[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001491442688	919164325	/nfs/dbraw/zinc/16/43/25/919164325.db2.gz	UQVFPXVVIXDVHT-UFBFGSQYSA-N	-1	1	283.332	-0.568	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001491725359	919263678	/nfs/dbraw/zinc/26/36/78/919263678.db2.gz	VOUINNDLFIAVHN-UWVGGRQHSA-N	-1	1	293.327	-0.761	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N(C)CCNCc1n[nH]c(=O)[n-]1	ZINC001493534783	919574864	/nfs/dbraw/zinc/57/48/64/919574864.db2.gz	SMJXRKXEUNAGSZ-GFCCVEGCSA-N	-1	1	283.332	-0.615	20	30		CBEDMM
C=C[C@@](C)(CC)C(=O)NC[C@@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001497047575	920227068	/nfs/dbraw/zinc/22/70/68/920227068.db2.gz	NLWXHAFOMKOYDU-ZANVPECISA-N	-1	1	297.359	-0.321	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001498736692	920633587	/nfs/dbraw/zinc/63/35/87/920633587.db2.gz	SPOVVFHRPFQBKC-VXNVDRBHSA-N	-1	1	278.316	-0.346	20	30		CBEDMM
C[C@@H](C#N)N(C(=O)c1[nH]c(=O)[n-]c(=O)c1N)C1CC1	ZINC001531699143	923006961	/nfs/dbraw/zinc/00/69/61/923006961.db2.gz	TVCCOYBTMUHIJE-YFKPBYRVSA-N	-1	1	263.257	-0.013	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1cnc(SC)[n-]c1=O	ZINC001546182234	923334172	/nfs/dbraw/zinc/33/41/72/923334172.db2.gz	STJWJLVOPVXEKX-UHFFFAOYSA-N	-1	1	282.325	-0.064	20	30		CBEDMM
COC(=O)CCN(CC#N)C(=O)c1cnncc1[O-]	ZINC001557989525	924144347	/nfs/dbraw/zinc/14/43/47/924144347.db2.gz	XWIZVGPUQOWNMX-UHFFFAOYSA-N	-1	1	264.241	-0.289	20	30		CBEDMM
C=CCCOCC(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001558340111	924164611	/nfs/dbraw/zinc/16/46/11/924164611.db2.gz	VSWIRMVEJBYCRM-QMMMGPOBSA-N	-1	1	255.278	-0.404	20	30		CBEDMM
C[C@@]1(C#N)CN(C(=O)CCCc2nn[n-]n2)CCO1	ZINC001558602585	924188584	/nfs/dbraw/zinc/18/85/84/924188584.db2.gz	VYHGISQZZDDXNY-LLVKDONJSA-N	-1	1	264.289	-0.337	20	30		CBEDMM
N#Cc1ccc(C(=O)NC[C@H]2CN3CCN2CC3)cc1[O-]	ZINC000188707621	352156911	/nfs/dbraw/zinc/15/69/11/352156911.db2.gz	KRRXARUSLFHMGV-ZDUSSCGKSA-N	-1	1	286.335	-0.007	20	30		CBEDMM
CN(C)C(=O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286601681	352646786	/nfs/dbraw/zinc/64/67/86/352646786.db2.gz	LFWIGRVJEDAVAB-UHFFFAOYSA-N	-1	1	271.298	-0.092	20	30		CBEDMM
CCNC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286726360	352648640	/nfs/dbraw/zinc/64/86/40/352648640.db2.gz	SRUOXYSTNIBZFL-ZETCQYMHSA-N	-1	1	271.298	-0.046	20	30		CBEDMM
COCC[C@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287398612	352655278	/nfs/dbraw/zinc/65/52/78/352655278.db2.gz	OIJPAUSASNWVLE-MRVPVSSYSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
COC(=O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@H](C)O	ZINC000287638997	352658659	/nfs/dbraw/zinc/65/86/59/352658659.db2.gz	BTOVNOLQIRSVIN-IMTBSYHQSA-N	-1	1	288.281	-0.648	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CN3CCN2CC3)o1	ZINC000287686868	352659397	/nfs/dbraw/zinc/65/93/97/352659397.db2.gz	FAGJKGRSPRRNCW-SNVBAGLBSA-N	-1	1	296.352	-0.571	20	30		CBEDMM
COC[C@H](O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287810748	352660578	/nfs/dbraw/zinc/66/05/78/352660578.db2.gz	MHJXGXRYNQWKBD-MRVPVSSYSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
C[C@H](C(=O)Nc1ccncc1[O-])n1cnc(C#N)n1	ZINC000336921879	353065524	/nfs/dbraw/zinc/06/55/24/353065524.db2.gz	HPRQKQYSBUHQOT-SSDOTTSWSA-N	-1	1	258.241	-0.128	20	30		CBEDMM
N#Cc1ncn(CCNC(=O)c2ncccc2[O-])n1	ZINC000342883866	353238157	/nfs/dbraw/zinc/23/81/57/353238157.db2.gz	OXMKOTLMBBOLBS-UHFFFAOYSA-N	-1	1	258.241	-0.320	20	30		CBEDMM
C=C[C@@H](CO)[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000349809965	353464824	/nfs/dbraw/zinc/46/48/24/353464824.db2.gz	LBYYAKOEBQUXTR-ZETCQYMHSA-N	-1	1	275.282	-0.109	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1n[n-]c(CC)n1	ZINC000350184158	353473531	/nfs/dbraw/zinc/47/35/31/353473531.db2.gz	MOVCVDKBTXGFKU-SSDOTTSWSA-N	-1	1	272.330	-0.169	20	30		CBEDMM
CCOC(=O)[C@H](CO)[N-]S(=O)(=O)CCCC#N	ZINC000351978017	353477634	/nfs/dbraw/zinc/47/76/34/353477634.db2.gz	ZFVLXBATJPHDTD-QMMMGPOBSA-N	-1	1	264.303	-0.866	20	30		CBEDMM
Cc1onc(CC(=O)NC(C)(C)c2nn[n-]n2)c1C#N	ZINC000354740487	353581740	/nfs/dbraw/zinc/58/17/40/353581740.db2.gz	RSNLVIICMMHPPG-UHFFFAOYSA-N	-1	1	275.272	-0.038	20	30		CBEDMM
N#CCC1(O)CN(C(=O)CNC(=O)c2ncccc2[O-])C1	ZINC000356554114	353598819	/nfs/dbraw/zinc/59/88/19/353598819.db2.gz	MWDZNPFHKPTHLH-UHFFFAOYSA-N	-1	1	290.279	-0.996	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)C1CC1)C(=O)OC	ZINC000360622635	353658718	/nfs/dbraw/zinc/65/87/18/353658718.db2.gz	YHZATFGJSLBCLJ-VIFPVBQESA-N	-1	1	263.315	-0.188	20	30		CBEDMM
C=CCC[C@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000456765441	354366733	/nfs/dbraw/zinc/36/67/33/354366733.db2.gz	GZBRQNUFAFHUTB-SNVBAGLBSA-N	-1	1	293.323	-0.040	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)N2CC(C#N)C2)co1	ZINC000590491004	355082830	/nfs/dbraw/zinc/08/28/30/355082830.db2.gz	VLQOZFBTRZAUTE-UHFFFAOYSA-N	-1	1	269.282	-0.217	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NC[C@H]2CN3CCN2CC3)c1	ZINC000589194959	355065751	/nfs/dbraw/zinc/06/57/51/355065751.db2.gz	GPJXGKBCMURZTP-ZDUSSCGKSA-N	-1	1	286.335	-0.007	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC[C@]2(O)CCOC2)o1	ZINC000593637486	355213171	/nfs/dbraw/zinc/21/31/71/355213171.db2.gz	PPWQQCUNCURXNN-NSHDSACASA-N	-1	1	286.309	-0.029	20	30		CBEDMM
CO[C@](C)(CO)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000594483822	355250351	/nfs/dbraw/zinc/25/03/51/355250351.db2.gz	GELQWYFWFGDFGJ-JTQLQIEISA-N	-1	1	274.298	-0.173	20	30		CBEDMM
CN(CCC(=O)N(C)CCC#N)Cc1n[n-]c(=O)o1	ZINC000595548316	355295286	/nfs/dbraw/zinc/29/52/86/355295286.db2.gz	VXWICFOCFAGYPC-UHFFFAOYSA-N	-1	1	267.289	-0.031	20	30		CBEDMM
CN1CCOC[C@@H]1C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000599453610	355491162	/nfs/dbraw/zinc/49/11/62/355491162.db2.gz	VMVZLFGSUFUUKA-VIFPVBQESA-N	-1	1	285.325	-0.240	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2C[C@H](C(N)=O)C2)o1	ZINC000599417513	355487294	/nfs/dbraw/zinc/48/72/94/355487294.db2.gz	OFYNNQHCHAKEEB-LJGSYFOKSA-N	-1	1	269.282	-0.307	20	30		CBEDMM
CC(C)[C@@H](C#N)N1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC000612450024	355835454	/nfs/dbraw/zinc/83/54/54/355835454.db2.gz	IQDXUMJHFWPCPE-LLVKDONJSA-N	-1	1	278.360	-0.226	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)N(C)C1CC1)C(=O)OC	ZINC000619506504	356217196	/nfs/dbraw/zinc/21/71/96/356217196.db2.gz	FPPDCVZMUQNXAX-JTQLQIEISA-N	-1	1	292.357	-0.341	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1CNC(=O)CCc1nn[n-]n1	ZINC000633487153	357069434	/nfs/dbraw/zinc/06/94/34/357069434.db2.gz	ROUDTKKYTALWCJ-IUCAKERBSA-N	-1	1	251.290	-0.160	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CNC(=O)C2)o1	ZINC000344664967	217268314	/nfs/dbraw/zinc/26/83/14/217268314.db2.gz	KPOBNSVPZBOPMO-LURJTMIESA-N	-1	1	255.255	-0.682	20	30		CBEDMM
Cn1cc([C@@H](CO)[N-]S(=O)(=O)c2ccc(C#N)o2)cn1	ZINC000344733130	217292758	/nfs/dbraw/zinc/29/27/58/217292758.db2.gz	VNBKMFDOWDJSKN-SNVBAGLBSA-N	-1	1	296.308	-0.103	20	30		CBEDMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CC#N	ZINC000040605493	220193886	/nfs/dbraw/zinc/19/38/86/220193886.db2.gz	XYQLQCRSPHXOBW-UHFFFAOYSA-N	-1	1	258.259	-0.612	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1c[n-]c2c(cnn2C)c1=O	ZINC000119490843	220204393	/nfs/dbraw/zinc/20/43/93/220204393.db2.gz	UEUVXGQQNCIGKL-UHFFFAOYSA-N	-1	1	289.295	-0.294	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H](O)[C@@H]2CCCO2)o1	ZINC000528482444	373953512	/nfs/dbraw/zinc/95/35/12/373953512.db2.gz	BTMPEXGLCLMMBN-UWVGGRQHSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
N#Cc1ncn(CCNC(=O)C(=O)c2ccc([O-])cc2)n1	ZINC000436655591	208297051	/nfs/dbraw/zinc/29/70/51/208297051.db2.gz	JITJBANBOPHMBR-UHFFFAOYSA-N	-1	1	285.263	-0.146	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@@H](CC(=O)OC)C(=O)OC	ZINC000280478002	220280750	/nfs/dbraw/zinc/28/07/50/220280750.db2.gz	AAYCXFPAGZKHIP-QMMMGPOBSA-N	-1	1	279.314	-0.413	20	30		CBEDMM
C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](c2nc(=O)[nH][nH]2)C1	ZINC000289435620	220304342	/nfs/dbraw/zinc/30/43/42/220304342.db2.gz	OBAKBDAIVLRZGK-UWVGGRQHSA-N	-1	1	279.344	-0.032	20	30		CBEDMM
CCN(CCC#N)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000336943302	220389749	/nfs/dbraw/zinc/38/97/49/220389749.db2.gz	LDVUBEAQOAACKL-UHFFFAOYSA-N	-1	1	271.289	-0.316	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)N(C)C[C@@H](C)C#N)C(=O)OC	ZINC000336910834	292839719	/nfs/dbraw/zinc/83/97/19/292839719.db2.gz	XMXBQNQTNOOZKJ-DTWKUNHWSA-N	-1	1	293.345	-0.900	20	30		CBEDMM
N#Cc1c[nH]nc1N/C=C1/C(=O)[N-]C(=S)NC1=O	ZINC000029003879	582112109	/nfs/dbraw/zinc/11/21/09/582112109.db2.gz	YLUXFZOQBWWBRA-UHFFFAOYSA-N	-1	1	262.254	-0.892	20	30		CBEDMM
N#Cc1c[nH]nc1N/C=C1\C(=O)[N-]C(=S)NC1=O	ZINC000029003879	582112110	/nfs/dbraw/zinc/11/21/10/582112110.db2.gz	YLUXFZOQBWWBRA-UHFFFAOYSA-N	-1	1	262.254	-0.892	20	30		CBEDMM
N#Cc1c[nH]nc1NC=C1C(=O)[N-]C(=S)NC1=O	ZINC000029003879	582112112	/nfs/dbraw/zinc/11/21/12/582112112.db2.gz	YLUXFZOQBWWBRA-UHFFFAOYSA-N	-1	1	262.254	-0.892	20	30		CBEDMM
NC(=O)c1ccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cc1	ZINC000731157290	582152232	/nfs/dbraw/zinc/15/22/32/582152232.db2.gz	JYIQXEVOTUCDEX-UHFFFAOYSA-N	-1	1	297.278	-0.023	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N(C)C[C@H](C)c1nn[n-]n1	ZINC000735374537	582181219	/nfs/dbraw/zinc/18/12/19/582181219.db2.gz	JXMPLDZKKDFNTH-QWRGUYRKSA-N	-1	1	276.344	-0.141	20	30		CBEDMM
CC(C)[C@@H](C#N)N1CCN(CCC(=O)NCC(=O)[O-])CC1	ZINC000736347506	582204857	/nfs/dbraw/zinc/20/48/57/582204857.db2.gz	KOQMUPRYONPMRQ-GFCCVEGCSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
CCOCCCn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000736619544	582216110	/nfs/dbraw/zinc/21/61/10/582216110.db2.gz	QLTJUVNCCHKDRW-UHFFFAOYSA-N	-1	1	262.277	-0.056	20	30		CBEDMM
Cc1cc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)n(C)n1	ZINC000737238082	582236664	/nfs/dbraw/zinc/23/66/64/582236664.db2.gz	IECLONVXDFDOTH-UHFFFAOYSA-N	-1	1	298.270	-0.244	20	30		CBEDMM
C#CCNC(=O)CN1CCN(CCCCC(=O)[O-])CC1	ZINC000737493581	582240340	/nfs/dbraw/zinc/24/03/40/582240340.db2.gz	CVXIWTUOAAMTTG-UHFFFAOYSA-N	-1	1	281.356	-0.392	20	30		CBEDMM
O=C([O-])Cn1cc(C=NNC2=N[C@H]3CCCC[C@@H]3N2)nn1	ZINC000753934220	582298178	/nfs/dbraw/zinc/29/81/78/582298178.db2.gz	HNWYUZXCVRYUKH-UWVGGRQHSA-N	-1	1	291.315	-0.443	20	30		CBEDMM
C#CCOCCC(=O)N1CCC[C@H](c2nn[n-]n2)C1	ZINC000765110497	582326164	/nfs/dbraw/zinc/32/61/64/582326164.db2.gz	UHRRCIBQNFUPAF-JTQLQIEISA-N	-1	1	263.301	-0.054	20	30		CBEDMM
C#Cc1ccc(C(=O)OCc2nc(=O)n(C)[n-]2)cn1	ZINC000765464436	582327383	/nfs/dbraw/zinc/32/73/83/582327383.db2.gz	GWVJCCGNBYRVTB-UHFFFAOYSA-N	-1	1	258.237	-0.158	20	30		CBEDMM
CCOC(=O)[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)C[C@@H]1C	ZINC000765595216	582328451	/nfs/dbraw/zinc/32/84/51/582328451.db2.gz	HIKRIYGFOQNQMM-IONNQARKSA-N	-1	1	294.311	-0.056	20	30		CBEDMM
CCOC(=O)[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)C[C@H]1C	ZINC000765595214	582328465	/nfs/dbraw/zinc/32/84/65/582328465.db2.gz	HIKRIYGFOQNQMM-APPZFPTMSA-N	-1	1	294.311	-0.056	20	30		CBEDMM
CC1(C)C(N=NC2=NC(=O)C(=O)[N-]2)[C@@H]2CCCO[C@@H]21	ZINC000765595523	582328487	/nfs/dbraw/zinc/32/84/87/582328487.db2.gz	MKEUDZFQCVYJAE-XPUUQOCRSA-N	-1	1	264.285	-0.221	20	30		CBEDMM
CC1(C)C(N=NC2=NC(=O)C(=O)[N-]2)[C@@H]2CCCO[C@H]21	ZINC000765595520	582328497	/nfs/dbraw/zinc/32/84/97/582328497.db2.gz	MKEUDZFQCVYJAE-POYBYMJQSA-N	-1	1	264.285	-0.221	20	30		CBEDMM
C=CC[C@@H](CO)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000775569180	582352899	/nfs/dbraw/zinc/35/28/99/582352899.db2.gz	UTHRMEPOIWEQQI-SNVBAGLBSA-N	-1	1	281.312	-0.773	20	30		CBEDMM
CC(C)[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)CCO1	ZINC000776775423	582355845	/nfs/dbraw/zinc/35/58/45/582355845.db2.gz	IQKFXJIKBNOCOE-QMMMGPOBSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
CC[C@@H]1C[C@@H](CN=NC2=NC(=O)C(=O)[N-]2)CCO1	ZINC000779784373	582362787	/nfs/dbraw/zinc/36/27/87/582362787.db2.gz	PTDCPKVWRWZDSQ-JGVFFNPUSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)O[C@H](C#N)COC)o1	ZINC000785165719	582375411	/nfs/dbraw/zinc/37/54/11/582375411.db2.gz	XOVBMWJJCGKIOZ-SSDOTTSWSA-N	-1	1	288.281	-0.117	20	30		CBEDMM
CCNS(=O)(=O)CCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000785415017	582375926	/nfs/dbraw/zinc/37/59/26/582375926.db2.gz	FKXPTUNGYZDENZ-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NC[C@H]2CC(C(N)=O)=NO2)c1	ZINC000793895610	582399149	/nfs/dbraw/zinc/39/91/49/582399149.db2.gz	GKDBGXNENOOGHL-SNVBAGLBSA-N	-1	1	288.263	-0.376	20	30		CBEDMM
C[C@H]1COC(=O)C1=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000794909155	582407109	/nfs/dbraw/zinc/40/71/09/582407109.db2.gz	PLNXNQYCIWZVBO-BYPYZUCNSA-N	-1	1	262.229	-0.607	20	30		CBEDMM
C[C@@H](OC(=O)c1cn[n-]n1)C(=O)N(C)CCC#N	ZINC000805606077	582434677	/nfs/dbraw/zinc/43/46/77/582434677.db2.gz	SQUCFAJKOSNKAB-SSDOTTSWSA-N	-1	1	251.246	-0.278	20	30		CBEDMM
C#CCO[N-]C(=O)CN(C)c1ncnc2[nH]cnc21	ZINC000812786125	582452964	/nfs/dbraw/zinc/45/29/64/582452964.db2.gz	DMUGPWTTZWUOLU-UHFFFAOYSA-N	-1	1	260.257	-0.530	20	30		CBEDMM
O=c1nc(N=NC2COCCOC2)nc2[nH][n-]cc1-2	ZINC000814843527	582458600	/nfs/dbraw/zinc/45/86/00/582458600.db2.gz	YKBPMBSPCUHWQM-UHFFFAOYSA-N	-1	1	264.245	-0.753	20	30		CBEDMM
O=C1N=C(N=NC2CCCC[C@H]2CCCO)[N-]C1=O	ZINC000814890492	582459225	/nfs/dbraw/zinc/45/92/25/582459225.db2.gz	VXLSPVYXSQUUNV-QMMMGPOBSA-N	-1	1	266.301	-0.093	20	30		CBEDMM
C#CCN1CCN(C(=O)CNC2(C(=O)[O-])CCCC2)CC1	ZINC000817668475	582492277	/nfs/dbraw/zinc/49/22/77/582492277.db2.gz	BYXHQVLREPJMRU-UHFFFAOYSA-N	-1	1	293.367	-0.249	20	30		CBEDMM
C=C[C@@H](C)Nc1c(-c2nn[n-]n2)c(=O)n(C)c(=O)n1C	ZINC000819729047	582539525	/nfs/dbraw/zinc/53/95/25/582539525.db2.gz	ATFJJTCKEGCOGW-ZCFIWIBFSA-N	-1	1	277.288	-0.750	20	30		CBEDMM
CO[C@H]1C[C@H]2CC(N=NC3=NC(=O)C(=O)[N-]3)C[C@H]2C1	ZINC000819812587	582542859	/nfs/dbraw/zinc/54/28/59/582542859.db2.gz	NJNVCBDSKYNWCB-QMSLJYSESA-N	-1	1	264.285	-0.221	20	30		CBEDMM
CC(C)C[C@H](C#N)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000820050683	582549218	/nfs/dbraw/zinc/54/92/18/582549218.db2.gz	FALTVAPTNOEDJP-MRVPVSSYSA-N	-1	1	289.303	-0.487	20	30		CBEDMM
C[C@@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])c1nnc[nH]1	ZINC000820113580	582552169	/nfs/dbraw/zinc/55/21/69/582552169.db2.gz	CMBDFGFRNFHYSB-LHLIQPBNSA-N	-1	1	251.246	-0.014	20	30		CBEDMM
O=C(N[C@@H]1CCN(O)C1=O)c1ccc2n[n-]c(=S)n2c1	ZINC000820143478	582555427	/nfs/dbraw/zinc/55/54/27/582555427.db2.gz	JRBZXKMOODJHHD-SSDOTTSWSA-N	-1	1	293.308	-0.262	20	30		CBEDMM
C[C@H]1CN(c2nccnc2-c2nnn[n-]2)CCN1CC#N	ZINC000820788456	582583480	/nfs/dbraw/zinc/58/34/80/582583480.db2.gz	HPQQBDROOSJDCP-VIFPVBQESA-N	-1	1	285.315	-0.309	20	30		CBEDMM
C[C@H]1CN(c2nccnc2-c2nn[n-]n2)CCN1CC#N	ZINC000820788456	582583484	/nfs/dbraw/zinc/58/34/84/582583484.db2.gz	HPQQBDROOSJDCP-VIFPVBQESA-N	-1	1	285.315	-0.309	20	30		CBEDMM
CCOC(=O)/C=C\Cn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000821325174	582599268	/nfs/dbraw/zinc/59/92/68/582599268.db2.gz	CEQYWAXWPKABAA-ARJAWSKDSA-N	-1	1	288.271	-0.364	20	30		CBEDMM
Cc1cc(CC(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)[nH]n1	ZINC000822199735	582628753	/nfs/dbraw/zinc/62/87/53/582628753.db2.gz	GAHPKMXDECPFKM-UHFFFAOYSA-N	-1	1	298.270	-0.326	20	30		CBEDMM
N#C[C@@H]1CN(c2ccc(-c3nn[n-]n3)nc2)CCO1	ZINC000822806603	582648129	/nfs/dbraw/zinc/64/81/29/582648129.db2.gz	QDPHVPVALKQIHW-SECBINFHSA-N	-1	1	257.257	-0.010	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)nc(N)n1C[C@@H]1CCCOC1	ZINC000822814535	582649034	/nfs/dbraw/zinc/64/90/34/582649034.db2.gz	IMFOUXLPTPTKGG-ZETCQYMHSA-N	-1	1	274.288	-0.056	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1ccc(-c2nnn[n-]2)s1	ZINC000823919802	582682760	/nfs/dbraw/zinc/68/27/60/582682760.db2.gz	RJABKIAYUUQRCB-UHFFFAOYSA-N	-1	1	292.324	-0.040	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1ccc(-c2nn[n-]n2)s1	ZINC000823919802	582682762	/nfs/dbraw/zinc/68/27/62/582682762.db2.gz	RJABKIAYUUQRCB-UHFFFAOYSA-N	-1	1	292.324	-0.040	20	30		CBEDMM
C=CCS(=O)(=O)CCNc1nccnc1-c1nnn[n-]1	ZINC000823932112	582683005	/nfs/dbraw/zinc/68/30/05/582683005.db2.gz	OWSFWIGWMGEVOY-UHFFFAOYSA-N	-1	1	295.328	-0.331	20	30		CBEDMM
C=CCS(=O)(=O)CCNc1nccnc1-c1nn[n-]n1	ZINC000823932112	582683006	/nfs/dbraw/zinc/68/30/06/582683006.db2.gz	OWSFWIGWMGEVOY-UHFFFAOYSA-N	-1	1	295.328	-0.331	20	30		CBEDMM
CC#CCCNc1c(-c2nn[n-]n2)c(=O)n(C)c(=O)n1C	ZINC000823937050	582683356	/nfs/dbraw/zinc/68/33/56/582683356.db2.gz	GDXNPFCNORASDN-UHFFFAOYSA-N	-1	1	289.299	-0.911	20	30		CBEDMM
CC(C)OC[C@H](O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000824309189	582693449	/nfs/dbraw/zinc/69/34/49/582693449.db2.gz	IGCALBJHQFDBAX-MRVPVSSYSA-N	-1	1	277.288	-0.279	20	30		CBEDMM
C#CC[C@H](COC)NC(=O)CCCc1nn[n-]n1	ZINC000825080343	582722901	/nfs/dbraw/zinc/72/29/01/582722901.db2.gz	NOZQDCZFSOHXTK-SECBINFHSA-N	-1	1	251.290	-0.323	20	30		CBEDMM
C#CC[C@@H](COC)NC(=O)CCCc1nn[n-]n1	ZINC000825080344	582723085	/nfs/dbraw/zinc/72/30/85/582723085.db2.gz	NOZQDCZFSOHXTK-VIFPVBQESA-N	-1	1	251.290	-0.323	20	30		CBEDMM
CCN(CC)C(=O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000825405524	582735837	/nfs/dbraw/zinc/73/58/37/582735837.db2.gz	CJGOPICVLVIODP-UHFFFAOYSA-N	-1	1	274.288	-0.197	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@@](C)(C(=O)[O-])C2CC2)CC1	ZINC000825620052	582742426	/nfs/dbraw/zinc/74/24/26/582742426.db2.gz	SVXXSYYKPIYARV-OAHLLOKOSA-N	-1	1	293.367	-0.393	20	30		CBEDMM
COCC#CCn1nc(C)c(C)c(-c2nn[n-]n2)c1=O	ZINC000826147988	582762112	/nfs/dbraw/zinc/76/21/12/582762112.db2.gz	UHBCNUXZLONHEC-UHFFFAOYSA-N	-1	1	274.284	-0.310	20	30		CBEDMM
Cc1onc(CC(=O)NC2=NO[C@H](C)C2)c1-c1nnn[n-]1	ZINC000826346149	582767531	/nfs/dbraw/zinc/76/75/31/582767531.db2.gz	DSWGZOWFURAIGQ-RXMQYKEDSA-N	-1	1	291.271	-0.056	20	30		CBEDMM
Cc1onc(CC(=O)NC2=NO[C@H](C)C2)c1-c1nn[n-]n1	ZINC000826346149	582767534	/nfs/dbraw/zinc/76/75/34/582767534.db2.gz	DSWGZOWFURAIGQ-RXMQYKEDSA-N	-1	1	291.271	-0.056	20	30		CBEDMM
N#C[C@H]1CN(Cc2ccnc(-c3nnn[n-]3)c2)CCO1	ZINC000826381126	582769778	/nfs/dbraw/zinc/76/97/78/582769778.db2.gz	YPOOFXYOXVPOLB-JTQLQIEISA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#C[C@H]1CN(Cc2ccnc(-c3nn[n-]n3)c2)CCO1	ZINC000826381126	582769780	/nfs/dbraw/zinc/76/97/80/582769780.db2.gz	YPOOFXYOXVPOLB-JTQLQIEISA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#Cc1ncn(Cc2ccnc(-c3nnn[n-]3)c2)n1	ZINC000826388375	582770286	/nfs/dbraw/zinc/77/02/86/582770286.db2.gz	VHWGWTPQXAGIKL-UHFFFAOYSA-N	-1	1	253.229	-0.227	20	30		CBEDMM
N#Cc1ncn(Cc2ccnc(-c3nn[n-]n3)c2)n1	ZINC000826388375	582770288	/nfs/dbraw/zinc/77/02/88/582770288.db2.gz	VHWGWTPQXAGIKL-UHFFFAOYSA-N	-1	1	253.229	-0.227	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@@H](C(=O)OC)c1ccnn1C	ZINC000828132574	582843654	/nfs/dbraw/zinc/84/36/54/582843654.db2.gz	KYBALHGBKRNSGV-SNVBAGLBSA-N	-1	1	285.325	-0.423	20	30		CBEDMM
CCN1CCN(CC(=O)N(CC#N)CC(=O)[O-])CC1	ZINC000829771576	582899257	/nfs/dbraw/zinc/89/92/57/582899257.db2.gz	ZBYOIARQSYSCHQ-UHFFFAOYSA-N	-1	1	268.317	-0.939	20	30		CBEDMM
N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)Cc1ccn[nH]1	ZINC000831082063	582955844	/nfs/dbraw/zinc/95/58/44/582955844.db2.gz	HIEKCAANHPCXBB-SECBINFHSA-N	-1	1	263.257	-0.333	20	30		CBEDMM
C#CCNC(=O)CN1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833365054	583063775	/nfs/dbraw/zinc/06/37/75/583063775.db2.gz	ALYGNGVVCRRHRW-NSHDSACASA-N	-1	1	267.329	-0.783	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)N1CCC([C@@H](O)C(=O)[O-])CC1	ZINC000833365302	583064195	/nfs/dbraw/zinc/06/41/95/583064195.db2.gz	GDGVCQBAWACHHT-MWLCHTKSSA-N	-1	1	268.313	-0.718	20	30		CBEDMM
CC(=NNC1=NC[C@@H](C)N1)c1cn(CC(=O)[O-])nn1	ZINC000833386483	583065644	/nfs/dbraw/zinc/06/56/44/583065644.db2.gz	JINMJHYEQCEPLZ-ZCFIWIBFSA-N	-1	1	265.277	-0.976	20	30		CBEDMM
CC(=NNC1=NC[C@H](C)N1)c1cn(CC(=O)[O-])nn1	ZINC000833386482	583065892	/nfs/dbraw/zinc/06/58/92/583065892.db2.gz	JINMJHYEQCEPLZ-LURJTMIESA-N	-1	1	265.277	-0.976	20	30		CBEDMM
C[C@@H](C(=O)N(C)CCC#N)N1CCC([C@@H](O)C(=O)[O-])CC1	ZINC000833402771	583066940	/nfs/dbraw/zinc/06/69/40/583066940.db2.gz	VRHRITHHOWMEQU-CMPLNLGQSA-N	-1	1	297.355	-0.096	20	30		CBEDMM
C[C@@H]1C[C@H](CNC(=O)[O-])CN1CC(=O)NCC#N	ZINC000833831530	583086152	/nfs/dbraw/zinc/08/61/52/583086152.db2.gz	OBBPIWGUIKBGRY-RKDXNWHRSA-N	-1	1	254.290	-0.396	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)c1c(C)onc1N)C(=O)OC	ZINC000841538886	583171459	/nfs/dbraw/zinc/17/14/59/583171459.db2.gz	FBGLYBXUTARCCN-SSDOTTSWSA-N	-1	1	287.297	-0.592	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@@H]1CCCO1)C(=O)OC	ZINC000841541015	583171776	/nfs/dbraw/zinc/17/17/76/583171776.db2.gz	PYVZSGUROHMPJH-VHSXEESVSA-N	-1	1	275.326	-0.350	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@H]1CCCO1)C(=O)OC	ZINC000841541013	583171925	/nfs/dbraw/zinc/17/19/25/583171925.db2.gz	PYVZSGUROHMPJH-NXEZZACHSA-N	-1	1	275.326	-0.350	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)CC(C)(C)OC)C(=O)OC	ZINC000841542343	583172074	/nfs/dbraw/zinc/17/20/74/583172074.db2.gz	ZRZZXIRBDGXNQR-SECBINFHSA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C#CC1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)CC1	ZINC000844045204	583246145	/nfs/dbraw/zinc/24/61/45/583246145.db2.gz	CRMDOFWNDZCJQE-UHFFFAOYSA-N	-1	1	275.308	-0.202	20	30		CBEDMM
O=S(=O)(O[C@H]1CNOC1)c1c[n-]nc1Cl	ZINC000845934057	583343540	/nfs/dbraw/zinc/34/35/40/583343540.db2.gz	RDMNJECTQWLZML-BYPYZUCNSA-N	-1	1	253.667	-0.328	20	30		CBEDMM
C=C[C@@H](C)O[N-]C(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000846544638	583375546	/nfs/dbraw/zinc/37/55/46/583375546.db2.gz	IFXRDWTUPYGWKS-SSDOTTSWSA-N	-1	1	263.257	-0.307	20	30		CBEDMM
C=C(C)CONC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000846539474	583375618	/nfs/dbraw/zinc/37/56/18/583375618.db2.gz	IDOYZJSIEIEQNN-UHFFFAOYSA-N	-1	1	253.258	-0.449	20	30		CBEDMM
C#CCCN(CCOC)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000856387380	583658309	/nfs/dbraw/zinc/65/83/09/583658309.db2.gz	CULZVFAJAYTYRV-UHFFFAOYSA-N	-1	1	293.323	-0.575	20	30		CBEDMM
CCO[C@H]1CC(N=NC2=NCC(=O)[N-]2)[C@H]1SC	ZINC000863177155	583833189	/nfs/dbraw/zinc/83/31/89/583833189.db2.gz	KEZJLABZRWCFOW-IONNQARKSA-N	-1	1	256.331	-0.042	20	30		CBEDMM
C=C[C@H](O)C(=O)OCC(=O)CC[N-]C(=O)C(F)(F)F	ZINC000869524943	584001259	/nfs/dbraw/zinc/00/12/59/584001259.db2.gz	ISOUTALZMPEESE-ZETCQYMHSA-N	-1	1	283.202	-0.286	20	30		CBEDMM
C#C[C@H](CO)NC(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000879415916	584234406	/nfs/dbraw/zinc/23/44/06/584234406.db2.gz	IQKSZMRYEFYYFS-MRVPVSSYSA-N	-1	1	259.269	-0.543	20	30		CBEDMM
C#CC1(F)CN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000881944278	584301614	/nfs/dbraw/zinc/30/16/14/584301614.db2.gz	SCSODQWSFUGIHF-UHFFFAOYSA-N	-1	1	265.244	-0.890	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)N=[S@@](C)(=O)N(C)C	ZINC000882237425	584311102	/nfs/dbraw/zinc/31/11/02/584311102.db2.gz	NUKXEFHIINJRIO-KSRUKNBBSA-N	-1	1	297.402	-0.261	20	30		CBEDMM
C#CC[C@H](COC)[N-]S(=O)(=O)N=[S@](C)(=O)N(C)C	ZINC000882466242	584317731	/nfs/dbraw/zinc/31/77/31/584317731.db2.gz	NNBZNTUFNMSQIC-XLFHBGCDSA-N	-1	1	297.402	-0.567	20	30		CBEDMM
C#CC[C@H](COC)[N-]S(=O)(=O)N=[S@@](C)(=O)N(C)C	ZINC000882466241	584317759	/nfs/dbraw/zinc/31/77/59/584317759.db2.gz	NNBZNTUFNMSQIC-VVVCHXIZSA-N	-1	1	297.402	-0.567	20	30		CBEDMM
CC(C)C[C@H]1COCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000884443424	584381957	/nfs/dbraw/zinc/38/19/57/584381957.db2.gz	HIXXUPGOGLHTTM-ZETCQYMHSA-N	-1	1	252.274	-0.363	20	30		CBEDMM
CO[C@@H]1CCCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000884443413	584382017	/nfs/dbraw/zinc/38/20/17/584382017.db2.gz	HCMKEKDXVIUPIB-MRVPVSSYSA-N	-1	1	252.274	-0.077	20	30		CBEDMM
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2COCCN2)CC1	ZINC000901060478	584844445	/nfs/dbraw/zinc/84/44/45/584844445.db2.gz	XVYOEJWXPFKKFM-VIFPVBQESA-N	-1	1	274.342	-0.471	20	30		CBEDMM
N#CCNC(=O)CN(CCC(=O)[O-])C[C@@H]1CCCO1	ZINC000739087400	600512911	/nfs/dbraw/zinc/51/29/11/600512911.db2.gz	YKBYVEKSFVHIDF-JTQLQIEISA-N	-1	1	269.301	-0.418	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CCC[C@H](C(=O)[O-])C1	ZINC000035084376	600844140	/nfs/dbraw/zinc/84/41/40/600844140.db2.gz	VDBFHJKVIAGAOD-VIFPVBQESA-N	-1	1	269.301	-0.205	20	30		CBEDMM
C#CCNC(=O)[C@H](C)N1CC[C@H](CNC(=O)[O-])C1	ZINC000738460815	601943533	/nfs/dbraw/zinc/94/35/33/601943533.db2.gz	OAWLVQOADNSLJS-VHSXEESVSA-N	-1	1	253.302	-0.286	20	30		CBEDMM
N#CCCNC(=O)CN1CC[C@@H](CNC(=O)[O-])C1	ZINC000740308149	601951776	/nfs/dbraw/zinc/95/17/76/601951776.db2.gz	FKGPEMFXIJHBMU-VIFPVBQESA-N	-1	1	254.290	-0.394	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CC[C@H](CNC(=O)[O-])C1	ZINC000738494300	601958287	/nfs/dbraw/zinc/95/82/87/601958287.db2.gz	AAJGQHAMJZDHJK-SECBINFHSA-N	-1	1	284.316	-0.412	20	30		CBEDMM
N#Cc1c[nH]c(C(=O)n2ncc(-c3nn[n-]n3)c2N)c1	ZINC000822818942	606262396	/nfs/dbraw/zinc/26/23/96/606262396.db2.gz	JFALFYRCYAODNC-UHFFFAOYSA-N	-1	1	269.228	-0.466	20	30		CBEDMM
C#CCN(C)[C@H]1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000971868913	613097215	/nfs/dbraw/zinc/09/72/15/613097215.db2.gz	HWTVEONSZQGAHN-QMMMGPOBSA-N	-1	1	277.284	-0.938	20	30		CBEDMM
CC1(C[N-]S(=O)(=O)CC2(C#N)CC2)OCCO1	ZINC000184007534	656094084	/nfs/dbraw/zinc/09/40/84/656094084.db2.gz	TWKYIEHQETYRGH-UHFFFAOYSA-N	-1	1	260.315	-0.027	20	30		CBEDMM
C#CC[C@@H](CO)[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000717762165	656230234	/nfs/dbraw/zinc/23/02/34/656230234.db2.gz	ALGMYLPPKBYXSP-ZETCQYMHSA-N	-1	1	277.733	-0.264	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)n2ncc(C#N)c2N)o1	ZINC000068272169	656036918	/nfs/dbraw/zinc/03/69/18/656036918.db2.gz	YDTHBUWMVVBIDB-UHFFFAOYSA-N	-1	1	295.280	-0.473	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)NCCC#N)o1	ZINC000358596938	656165043	/nfs/dbraw/zinc/16/50/43/656165043.db2.gz	YEHZCJICPMTXBB-UHFFFAOYSA-N	-1	1	257.271	-0.169	20	30		CBEDMM
CON=CC(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907479987	656512858	/nfs/dbraw/zinc/51/28/58/656512858.db2.gz	OBPDZCKYGHNYDC-ZCFIWIBFSA-N	-1	1	256.291	-0.552	20	30		CBEDMM
CC#CCN1CCC[C@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC001009353512	657071569	/nfs/dbraw/zinc/07/15/69/657071569.db2.gz	OIHZDNNDBWOEBN-JTQLQIEISA-N	-1	1	293.327	-0.707	20	30		CBEDMM
CC#CCN1CC[C@@H](NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001015486785	657446067	/nfs/dbraw/zinc/44/60/67/657446067.db2.gz	HJRCZINXYFHREL-SNVBAGLBSA-N	-1	1	290.323	-0.687	20	30		CBEDMM
C#Cc1cncc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)c1	ZINC000913496872	657476874	/nfs/dbraw/zinc/47/68/74/657476874.db2.gz	FVDZIVJMQNJPBM-NSHDSACASA-N	-1	1	284.279	-0.210	20	30		CBEDMM
COC(=O)[C@H](F)C[N-]S(=O)(=O)CC(C)(C)C#N	ZINC000916260544	657768962	/nfs/dbraw/zinc/76/89/62/657768962.db2.gz	LMCSEHIITIPBSL-SSDOTTSWSA-N	-1	1	266.294	-0.033	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001018631378	657830151	/nfs/dbraw/zinc/83/01/51/657830151.db2.gz	DFUKINPLVAAYOY-YUMQZZPRSA-N	-1	1	264.289	-0.640	20	30		CBEDMM
N#CCN1C[C@H](O)[C@@H](CNC(=O)c2ncccc2[O-])C1	ZINC000957990436	658540047	/nfs/dbraw/zinc/54/00/47/658540047.db2.gz	MVQNMWVCINXXLN-ONGXEEELSA-N	-1	1	276.296	-0.667	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC000967942639	658916143	/nfs/dbraw/zinc/91/61/43/658916143.db2.gz	DFUKINPLVAAYOY-JGVFFNPUSA-N	-1	1	264.289	-0.640	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)NCCN(C)C(=O)[O-]	ZINC000738461502	790821741	/nfs/dbraw/zinc/82/17/41/790821741.db2.gz	TZUXBNLAOBZRBL-JTQLQIEISA-N	-1	1	253.302	-0.190	20	30		CBEDMM
N#CCN1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1	ZINC001076916337	805652398	/nfs/dbraw/zinc/65/23/98/805652398.db2.gz	GLCSWMVSTPRDRB-PSASIEDQSA-N	-1	1	262.269	-0.914	20	30		CBEDMM
C=CCN1CC[C@H]1CN(C)C(=O)c1cnc([O-])n(C)c1=O	ZINC001085759392	806604726	/nfs/dbraw/zinc/60/47/26/806604726.db2.gz	GFGYMXSMACFULN-JTQLQIEISA-N	-1	1	292.339	-0.182	20	30		CBEDMM
CC#CCN1CC(CNC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001031895181	799556523	/nfs/dbraw/zinc/55/65/23/799556523.db2.gz	QQRZLJQQVFYPSG-UHFFFAOYSA-N	-1	1	290.323	-0.829	20	30		CBEDMM
CC#CCN1CC[C@H](N(C)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033239472	799730383	/nfs/dbraw/zinc/73/03/83/799730383.db2.gz	XMRSIMAQPKFEDF-VIFPVBQESA-N	-1	1	291.311	-0.548	20	30		CBEDMM
C#CCN1CC[C@H](N(C)C(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001033324275	799737832	/nfs/dbraw/zinc/73/78/32/799737832.db2.gz	QMKSGOBBTDSYIM-JTQLQIEISA-N	-1	1	290.323	-0.735	20	30		CBEDMM
C=CCCN1CC(N(C)C(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001043511008	801569794	/nfs/dbraw/zinc/56/97/94/801569794.db2.gz	RCXJFVJAPFAFSC-UHFFFAOYSA-N	-1	1	292.339	-0.182	20	30		CBEDMM
C#CCN1CC[C@@](C)(NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001046449498	801764239	/nfs/dbraw/zinc/76/42/39/801764239.db2.gz	GHWMDKFEXLFHMF-GFCCVEGCSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C#CCN1CC[C@](C)(NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001046449499	801764560	/nfs/dbraw/zinc/76/45/60/801764560.db2.gz	GHWMDKFEXLFHMF-LBPRGKRZSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C#CCN1CC[C@@](C)(NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001046536800	801770179	/nfs/dbraw/zinc/77/01/79/801770179.db2.gz	YYDRJRVBOOZKIZ-CQSZACIVSA-N	-1	1	290.323	-0.687	20	30		CBEDMM
N#CCN1CC2(C1)C[C@@H](NC(=O)c1ncccc1[O-])CO2	ZINC001053784802	802292802	/nfs/dbraw/zinc/29/28/02/802292802.db2.gz	YDEGOPFQBUXTDX-SNVBAGLBSA-N	-1	1	288.307	-0.116	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CC1(O)CCC1	ZINC001142614151	814724496	/nfs/dbraw/zinc/72/44/96/814724496.db2.gz	NZPREJOVZWFBCR-UHFFFAOYSA-N	-1	1	255.234	-0.500	20	30		CBEDMM
C#Cc1ccccc1CC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001149117169	814971524	/nfs/dbraw/zinc/97/15/24/814971524.db2.gz	BRZSOGVIZCJAJI-UHFFFAOYSA-N	-1	1	299.334	-0.060	20	30		CBEDMM
C=CCOCC(=O)N[C@H](C)CN(C)Cc1nc(=O)n(C)[n-]1	ZINC001322130505	803863080	/nfs/dbraw/zinc/86/30/80/803863080.db2.gz	QKLGIIJWTNRWMF-SNVBAGLBSA-N	-1	1	297.359	-0.753	20	30		CBEDMM
C=CCOCC(=O)N[C@@H](C)CN(C)Cc1nc(=O)n(C)[n-]1	ZINC001322130504	803864465	/nfs/dbraw/zinc/86/44/65/803864465.db2.gz	QKLGIIJWTNRWMF-JTQLQIEISA-N	-1	1	297.359	-0.753	20	30		CBEDMM
CC(CS(C)(=O)=O)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC001322740465	803933590	/nfs/dbraw/zinc/93/35/90/803933590.db2.gz	KUIGJWJUDBDEGJ-UHFFFAOYSA-N	-1	1	284.301	-0.736	20	30		CBEDMM
Cn1[n-]cc2c(=NC(=O)C(=O)NCCC#N)ccnc1-2	ZINC001322980626	803961781	/nfs/dbraw/zinc/96/17/81/803961781.db2.gz	GXTDUNBULISBBD-UHFFFAOYSA-N	-1	1	272.268	-0.690	20	30		CBEDMM
COC(=O)[C@@H](CO)[N-]S(=O)(=O)CCCCC#N	ZINC001324907968	804208841	/nfs/dbraw/zinc/20/88/41/804208841.db2.gz	VQBIDQLCUBNWEX-MRVPVSSYSA-N	-1	1	264.303	-0.866	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ncnc2[nH]ccc21	ZINC001151866162	815096341	/nfs/dbraw/zinc/09/63/41/815096341.db2.gz	FSCAFXWMENCTOA-UHFFFAOYSA-N	-1	1	288.227	-0.268	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc2ncnn2c1	ZINC001152848159	815138580	/nfs/dbraw/zinc/13/85/80/815138580.db2.gz	BMYQJTUKJFBFBE-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnc2[nH]cnc2c1	ZINC001153723006	815173548	/nfs/dbraw/zinc/17/35/48/815173548.db2.gz	CSYMSTFNZSXKHN-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
Cn1nc2c(c1C(=O)N([O-])C(=N)c1nonc1N)CCC2	ZINC001154828469	815243375	/nfs/dbraw/zinc/24/33/75/815243375.db2.gz	LZLBHIUWYWHRKN-UHFFFAOYSA-N	-1	1	291.271	-0.269	20	30		CBEDMM
C#CCSCC(=O)N[C@H](COC)c1nn[n-]n1	ZINC001155068616	815260261	/nfs/dbraw/zinc/26/02/61/815260261.db2.gz	KRVNCEYPPZZSNL-SSDOTTSWSA-N	-1	1	255.303	-0.630	20	30		CBEDMM
C#CCN1CC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)[C@H]1C	ZINC001088708442	810352651	/nfs/dbraw/zinc/35/26/51/810352651.db2.gz	TUFQJAKOJIXUDD-SFYZADRCSA-N	-1	1	277.284	-0.891	20	30		CBEDMM
C#CCN1CC[C@H](NC(=O)c2c[n-]n3c2nccc3=O)[C@H]1C	ZINC001088905890	810366825	/nfs/dbraw/zinc/36/68/25/810366825.db2.gz	VDNWQFUWMDQSQB-PWSUYJOCSA-N	-1	1	299.334	-0.152	20	30		CBEDMM
C=CCN1CC[C@H](NC(=O)c2[nH]nc(C)c2[O-])[C@H](O)C1	ZINC001090199588	810440459	/nfs/dbraw/zinc/44/04/59/810440459.db2.gz	JBFXYZLGTKKLAL-VHSXEESVSA-N	-1	1	280.328	-0.225	20	30		CBEDMM
CCS(=O)(=O)CC(C)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC001116060511	812217307	/nfs/dbraw/zinc/21/73/07/812217307.db2.gz	ITTLOAFIIGQSBG-UHFFFAOYSA-N	-1	1	298.328	-0.346	20	30		CBEDMM
N#CC1(CNC(=O)CCn2cc[n-]c(=O)c2=O)CC1	ZINC001116901993	812335074	/nfs/dbraw/zinc/33/50/74/812335074.db2.gz	ARZDXFCXIWMPTC-UHFFFAOYSA-N	-1	1	262.269	-0.653	20	30		CBEDMM
C[C@]1(C#N)CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2N)C1	ZINC001131512396	814038144	/nfs/dbraw/zinc/03/81/44/814038144.db2.gz	BJQNGSNIWXWFDH-LLVKDONJSA-N	-1	1	263.257	-0.154	20	30		CBEDMM
CC(=O)N[C@@H](CS)C(=O)N=c1ncnc2[nH][n-]c(C)c1-2	ZINC001144399525	814775887	/nfs/dbraw/zinc/77/58/87/814775887.db2.gz	WOPMYMIVIVBQSK-ZETCQYMHSA-N	-1	1	294.340	-0.592	20	30		CBEDMM
COc1ccnc(Nc2c(O)[nH]c(=O)[n-]c2=S)c1C#N	ZINC001160849268	815679452	/nfs/dbraw/zinc/67/94/52/815679452.db2.gz	PKZDVKDDFYVMCL-ZETCQYMHSA-N	-1	1	291.292	-0.091	20	30		CBEDMM
CCOC(=O)c1nc(CNC(=O)C=NOC)n[n-]1	ZINC001161163921	815723061	/nfs/dbraw/zinc/72/30/61/815723061.db2.gz	LLFALEUDOJLFHK-UHFFFAOYSA-N	-1	1	255.234	-0.770	20	30		CBEDMM
CCOC(=O)c1n[n-]c(CNC(=O)C=NOC)n1	ZINC001161163921	815723065	/nfs/dbraw/zinc/72/30/65/815723065.db2.gz	LLFALEUDOJLFHK-UHFFFAOYSA-N	-1	1	255.234	-0.770	20	30		CBEDMM
C=C(CO)C(=O)Nc1cc(S(N)(=O)=O)ccc1[O-]	ZINC001295508630	816574175	/nfs/dbraw/zinc/57/41/75/816574175.db2.gz	HOGHRKDJPJYVKN-UHFFFAOYSA-N	-1	1	272.282	-0.473	20	30		CBEDMM
C=C[C@](C)(O)C(=O)Nc1cc(S(N)(=O)=O)ccc1[O-]	ZINC001295509768	816574344	/nfs/dbraw/zinc/57/43/44/816574344.db2.gz	SDWIGRIUEJXGTM-NSHDSACASA-N	-1	1	286.309	-0.085	20	30		CBEDMM
CC[C@H](C#N)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001296955762	816623171	/nfs/dbraw/zinc/62/31/71/816623171.db2.gz	IYPPORNRTHHDRX-MRVPVSSYSA-N	-1	1	264.289	-0.441	20	30		CBEDMM
C#CC[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC001309666848	816832952	/nfs/dbraw/zinc/83/29/52/816832952.db2.gz	RYUNTCYTCRLSNN-SECBINFHSA-N	-1	1	287.293	-0.271	20	30		CBEDMM
O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]CC#CCO	ZINC001309634012	816833052	/nfs/dbraw/zinc/83/30/52/816833052.db2.gz	QHZZVEULMASDDH-UHFFFAOYSA-N	-1	1	271.254	-0.736	20	30		CBEDMM
COC(=O)Cn1cccc1C=Nn1c(=O)cn[n-]c1=S	ZINC001320925485	817412417	/nfs/dbraw/zinc/41/24/17/817412417.db2.gz	JZNKPCKIXBLAIQ-UHFFFAOYSA-N	-1	1	293.308	-0.216	20	30		CBEDMM
C=C(C)C[C@H](CO)NC(=O)CCCc1nn[n-]n1	ZINC001175924177	820436166	/nfs/dbraw/zinc/43/61/66/820436166.db2.gz	VILCDOZZTHSROO-SECBINFHSA-N	-1	1	253.306	-0.034	20	30		CBEDMM
C=C[C@H]1C[C@@]1(NC(=O)Cc1nn[n-]n1)C(=O)OCC	ZINC001176847444	820472408	/nfs/dbraw/zinc/47/24/08/820472408.db2.gz	WXVOMXJURUHYKQ-CPCISQLKSA-N	-1	1	265.273	-0.634	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1cncc(F)c1	ZINC001177381810	820508773	/nfs/dbraw/zinc/50/87/73/820508773.db2.gz	AZMWLUWSWOMZQJ-UHFFFAOYSA-N	-1	1	280.219	-0.028	20	30		CBEDMM
N#Cc1cc(CC(=O)Nc2c(N)[nH]c(=O)[n-]c2=O)ccn1	ZINC001177665997	820531501	/nfs/dbraw/zinc/53/15/01/820531501.db2.gz	HXCPEVHFWHWHQT-UHFFFAOYSA-N	-1	1	286.251	-0.082	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCNC(=O)C1CC1	ZINC001180848055	820730081	/nfs/dbraw/zinc/73/00/81/820730081.db2.gz	PHQLJOMQLZNNSO-UHFFFAOYSA-N	-1	1	282.260	-0.889	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C[C@@H]1CCOC1	ZINC001180919324	820740630	/nfs/dbraw/zinc/74/06/30/820740630.db2.gz	SDVHJZNBUMHLJS-YFKPBYRVSA-N	-1	1	255.234	-0.378	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ccnc(N)c1	ZINC001181228696	820766947	/nfs/dbraw/zinc/76/69/47/820766947.db2.gz	CYAMVPSDRHVYCA-UHFFFAOYSA-N	-1	1	277.244	-0.585	20	30		CBEDMM
CCOC(CC(=O)N([O-])C(=N)c1nonc1N)OCC	ZINC001181791113	820830382	/nfs/dbraw/zinc/83/03/82/820830382.db2.gz	WCZUIDQWFRRVQF-UHFFFAOYSA-N	-1	1	287.276	-0.016	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1C[C@H]1C(N)=O	ZINC001182375698	820902917	/nfs/dbraw/zinc/90/29/17/820902917.db2.gz	FJQLWHGQTPWUNA-HTQZYQBOSA-N	-1	1	262.269	-0.067	20	30		CBEDMM
CC(C)C1OCC(C(=O)N([O-])C(=N)c2nonc2N)CO1	ZINC001183173991	820977640	/nfs/dbraw/zinc/97/76/40/820977640.db2.gz	TYDGSJRLAAAGEG-UHFFFAOYSA-N	-1	1	299.287	-0.160	20	30		CBEDMM
CC(=O)N[C@H](C(=O)N([O-])C(=N)c1ccccc1N)[C@@H](C)O	ZINC001183700931	821026509	/nfs/dbraw/zinc/02/65/09/821026509.db2.gz	WDLMGFHMWNJJMU-HQJQHLMTSA-N	-1	1	294.311	-0.303	20	30		CBEDMM
CC(C)C[C@](C)(O)C(=O)N([O-])C(=N)c1nonc1N	ZINC001183964377	821043412	/nfs/dbraw/zinc/04/34/12/821043412.db2.gz	WJIYYZLBJWARSQ-JTQLQIEISA-N	-1	1	271.277	-0.008	20	30		CBEDMM
CC(C)OC(=O)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001184444740	821075347	/nfs/dbraw/zinc/07/53/47/821075347.db2.gz	WXRNRUOCNCTFEI-UHFFFAOYSA-N	-1	1	271.233	-0.463	20	30		CBEDMM
Cn1c(=O)[n-]c(NCCCc2nc[nH]n2)c(C#N)c1=O	ZINC001186305038	821178236	/nfs/dbraw/zinc/17/82/36/821178236.db2.gz	RQDSZTBRKORVFF-UHFFFAOYSA-N	-1	1	275.272	-0.892	20	30		CBEDMM
N#CCN1CC(CCO)(NC(=O)c2ncccc2[O-])C1	ZINC001282514000	828451170	/nfs/dbraw/zinc/45/11/70/828451170.db2.gz	HWLHERJRQGMFHK-UHFFFAOYSA-N	-1	1	276.296	-0.523	20	30		CBEDMM
Cc1nc(N)sc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001189273897	823745121	/nfs/dbraw/zinc/74/51/21/823745121.db2.gz	VPOUNDAXFFWJPT-UHFFFAOYSA-N	-1	1	283.273	-0.144	20	30		CBEDMM
Cn1ccc(C(=O)N([O-])C(=N)c2nonc2N)cc1=O	ZINC001189634230	823767561	/nfs/dbraw/zinc/76/75/61/823767561.db2.gz	ATTFDRWTBNICKW-UHFFFAOYSA-N	-1	1	278.228	-0.793	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CCCF)C(=O)OC	ZINC001189938470	823792874	/nfs/dbraw/zinc/79/28/74/823792874.db2.gz	NUNFIRWYUZFSDH-QMMMGPOBSA-N	-1	1	251.279	-0.170	20	30		CBEDMM
N#Cc1ccc(C(=O)Nc2c(N)[nH]c(=O)[n-]c2=O)nc1	ZINC001190581397	823825342	/nfs/dbraw/zinc/82/53/42/823825342.db2.gz	JCWGEYCQBBHCAL-UHFFFAOYSA-N	-1	1	272.224	-0.011	20	30		CBEDMM
N#C[C@@H](NC(=O)c1cnc(-c2ccccn2)[nH]c1=O)C(N)=O	ZINC001190628871	823831452	/nfs/dbraw/zinc/83/14/52/823831452.db2.gz	CJKAQEBYZAXTEF-SECBINFHSA-N	-1	1	298.262	-0.649	20	30		CBEDMM
N#C[C@@H](NC(=O)c1cnc(-c2ccccn2)[n-]c1=O)C(N)=O	ZINC001190628871	823831457	/nfs/dbraw/zinc/83/14/57/823831457.db2.gz	CJKAQEBYZAXTEF-SECBINFHSA-N	-1	1	298.262	-0.649	20	30		CBEDMM
C=C[C@@H]1C[C@@]1([N-]S(=O)(=O)CC#N)C(=O)OCC	ZINC001192995973	823997160	/nfs/dbraw/zinc/99/71/60/823997160.db2.gz	OBZCXHBTWRMTIP-SCZZXKLOSA-N	-1	1	258.299	-0.063	20	30		CBEDMM
CCOC(=O)c1nnc(C[N-]S(=O)(=O)[C@H](C)C#N)o1	ZINC001193168982	824011147	/nfs/dbraw/zinc/01/11/47/824011147.db2.gz	PBOIALSMTMSULE-ZCFIWIBFSA-N	-1	1	288.285	-0.422	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC001193287478	824018560	/nfs/dbraw/zinc/01/85/60/824018560.db2.gz	CASAFOARADINES-IUCAKERBSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
CN(C)c1cncc(C(=O)N([O-])C(=N)c2nonc2N)c1	ZINC001193801351	824046300	/nfs/dbraw/zinc/04/63/00/824046300.db2.gz	LHFHKPUZXZLRDL-UHFFFAOYSA-N	-1	1	291.271	-0.030	20	30		CBEDMM
Cc1cnc(C(=O)N([O-])C(=N)c2nonc2N)nc1	ZINC001194065790	824058473	/nfs/dbraw/zinc/05/84/73/824058473.db2.gz	VVLKQXLRMSYHOP-UHFFFAOYSA-N	-1	1	263.217	-0.393	20	30		CBEDMM
CCOC(=O)CS(=O)(=O)[N-]C1(C#N)CCOCC1	ZINC001196000829	824143046	/nfs/dbraw/zinc/14/30/46/824143046.db2.gz	QKTSHSRTAVCCDO-UHFFFAOYSA-N	-1	1	276.314	-0.458	20	30		CBEDMM
COc1ncncc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001196528853	824163338	/nfs/dbraw/zinc/16/33/38/824163338.db2.gz	SCDKBKUGABRYMM-UHFFFAOYSA-N	-1	1	279.216	-0.693	20	30		CBEDMM
N#Cc1cccnc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001196548092	824164981	/nfs/dbraw/zinc/16/49/81/824164981.db2.gz	XIRVMRUONVPJEO-UHFFFAOYSA-N	-1	1	273.212	-0.225	20	30		CBEDMM
CN(C)c1ccc(C(=O)N([O-])C(=N)c2nonc2N)nc1	ZINC001198124277	824218068	/nfs/dbraw/zinc/21/80/68/824218068.db2.gz	UXROOMHAJZLKOY-UHFFFAOYSA-N	-1	1	291.271	-0.030	20	30		CBEDMM
CN(C)c1cnccc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001198157560	824219405	/nfs/dbraw/zinc/21/94/05/824219405.db2.gz	JKABMMCEEQEVFY-UHFFFAOYSA-N	-1	1	291.271	-0.030	20	30		CBEDMM
Cc1ccc(C(=O)N([O-])C(=N)c2nonc2N)[nH]c1=O	ZINC001199264206	824259214	/nfs/dbraw/zinc/25/92/14/824259214.db2.gz	CXOHVBGJGARPNG-UHFFFAOYSA-N	-1	1	278.228	-0.082	20	30		CBEDMM
Cc1[n-][nH]c2ncnc(=NC(=O)c3cnc(C#N)cn3)c1-2	ZINC001199661999	824281989	/nfs/dbraw/zinc/28/19/89/824281989.db2.gz	OBNQPLGFWWEQQW-UHFFFAOYSA-N	-1	1	280.251	-0.051	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc(CCO)ccn1	ZINC001199756229	824285668	/nfs/dbraw/zinc/28/56/68/824285668.db2.gz	XNMCHFNHYKZQBX-UHFFFAOYSA-N	-1	1	292.255	-0.561	20	30		CBEDMM
C=C[C@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001210902769	824482347	/nfs/dbraw/zinc/48/23/47/824482347.db2.gz	MQRJEKRUBWCVIR-LURJTMIESA-N	-1	1	259.287	-0.661	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1COCN1	ZINC001218965597	824649884	/nfs/dbraw/zinc/64/98/84/824649884.db2.gz	MECCWDZCEAOUFK-VIFPVBQESA-N	-1	1	250.258	-0.242	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1CNC(=O)N1	ZINC001218965592	824649909	/nfs/dbraw/zinc/64/99/09/824649909.db2.gz	LWZIFQXVGQTGAZ-QMMMGPOBSA-N	-1	1	263.257	-0.507	20	30		CBEDMM
N#Cc1ccccc1C[C@H](N)C(=O)NCS(=O)(=O)[O-]	ZINC001220240769	824991672	/nfs/dbraw/zinc/99/16/72/824991672.db2.gz	PHTNFKLOKUTAHH-JTQLQIEISA-N	-1	1	283.309	-0.610	20	30		CBEDMM
COC(=O)C[C@H](Oc1nccc(/C=N/[O-])n1)C(=O)OC	ZINC001226254285	825273766	/nfs/dbraw/zinc/27/37/66/825273766.db2.gz	ULGMOSBUCFZTKG-UVDXRHSJSA-N	-1	1	283.240	-0.232	20	30		CBEDMM
COC(=O)c1n[n-]c(O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)N3C)n1	ZINC001228311938	825316270	/nfs/dbraw/zinc/31/62/70/825316270.db2.gz	OSBDOKSKNUGZOR-ZFGVLOSHSA-N	-1	1	280.284	-0.418	20	30		CBEDMM
COC(=O)c1nc(O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)N3C)n[n-]1	ZINC001228311938	825316272	/nfs/dbraw/zinc/31/62/72/825316272.db2.gz	OSBDOKSKNUGZOR-ZFGVLOSHSA-N	-1	1	280.284	-0.418	20	30		CBEDMM
COC(=O)c1n[n-]c(OC2CN(CCC#N)C2)n1	ZINC001228312432	825316747	/nfs/dbraw/zinc/31/67/47/825316747.db2.gz	SMFVITAVOSZZTH-UHFFFAOYSA-N	-1	1	251.246	-0.432	20	30		CBEDMM
COC(=O)c1nc(OC2CN(CCC#N)C2)n[n-]1	ZINC001228312432	825316751	/nfs/dbraw/zinc/31/67/51/825316751.db2.gz	SMFVITAVOSZZTH-UHFFFAOYSA-N	-1	1	251.246	-0.432	20	30		CBEDMM
COC(=O)[C@H]1C(=O)NCCN1Cc1ccc(C#N)cc1[O-]	ZINC001233387947	825423905	/nfs/dbraw/zinc/42/39/05/825423905.db2.gz	FUXAAFWBWYASHK-GFCCVEGCSA-N	-1	1	289.291	-0.263	20	30		CBEDMM
N#CCN1CC[C@@H](Oc2c(=O)[n-]cnc2C(N)=O)C1	ZINC001234467666	825469254	/nfs/dbraw/zinc/46/92/54/825469254.db2.gz	NDAWUOXLNKOELD-SSDOTTSWSA-N	-1	1	263.257	-0.742	20	30		CBEDMM
C#Cc1cnc([N-]S(=O)(=O)N(C)C)c(C#C)n1	ZINC001251056187	825773464	/nfs/dbraw/zinc/77/34/64/825773464.db2.gz	ODUMWRYKTXHQCX-UHFFFAOYSA-N	-1	1	250.283	-0.343	20	30		CBEDMM
C=CCOC[C@@H](O)CNc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001252493672	825873689	/nfs/dbraw/zinc/87/36/89/825873689.db2.gz	RTNWFQAZDQYNTL-LURJTMIESA-N	-1	1	281.272	-0.309	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)c1ccc(F)c(F)c1F)C(N)=O	ZINC001259082075	826090462	/nfs/dbraw/zinc/09/04/62/826090462.db2.gz	JXDKUPMLPWLEPZ-YFKPBYRVSA-N	-1	1	293.226	-0.240	20	30		CBEDMM
C=CCS(=O)(=O)Nc1[n-]c(=O)nc2nc[nH]c21	ZINC001259934029	826108690	/nfs/dbraw/zinc/10/86/90/826108690.db2.gz	CLMRZNWMGCCFSD-UHFFFAOYSA-N	-1	1	255.259	-0.014	20	30		CBEDMM
N#Cc1ccc(CS(=O)(=O)[N-][C@H]2COC2=O)cc1	ZINC001260047854	826118874	/nfs/dbraw/zinc/11/88/74/826118874.db2.gz	XMAIXVOLXVTRLW-JTQLQIEISA-N	-1	1	266.278	-0.097	20	30		CBEDMM
N#Cc1ccc(CS(=O)(=O)[N-]C2(CO)COC2)cc1	ZINC001260046253	826119020	/nfs/dbraw/zinc/11/90/20/826119020.db2.gz	DVSOXVWPCDFCCA-UHFFFAOYSA-N	-1	1	282.321	-0.261	20	30		CBEDMM
CC(C[C@H]1CCC(=O)N1)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC001261207470	826493966	/nfs/dbraw/zinc/49/39/66/826493966.db2.gz	DWUQWKFFXMYLPW-SSDOTTSWSA-N	-1	1	289.299	-0.112	20	30		CBEDMM
C=CCC1(C(=O)NN2CC(=O)[N-]C2=O)CCOCC1	ZINC001261439131	826513787	/nfs/dbraw/zinc/51/37/87/826513787.db2.gz	BLHRFFFQQDZAFF-UHFFFAOYSA-N	-1	1	267.285	-0.058	20	30		CBEDMM
CC#CC[C@@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001261500277	826526244	/nfs/dbraw/zinc/52/62/44/826526244.db2.gz	MWCYSTKWYVORBT-ZETCQYMHSA-N	-1	1	281.268	-0.600	20	30		CBEDMM
C=CCN1CC[C@H]1CN(C)C(=O)Cn1c(=O)[n-][nH]c1=O	ZINC001264378930	826804589	/nfs/dbraw/zinc/80/45/89/826804589.db2.gz	VDURUHDTJWCCMX-VIFPVBQESA-N	-1	1	281.316	-0.592	20	30		CBEDMM
C#CCCCC(=O)N(C)CCNCc1n[nH]c(=O)[n-]1	ZINC001266687062	827052980	/nfs/dbraw/zinc/05/29/80/827052980.db2.gz	YWDDXIAHHUHFRM-UHFFFAOYSA-N	-1	1	265.317	-0.138	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@@H](C)CN(C)CC#N	ZINC001268753473	827418645	/nfs/dbraw/zinc/41/86/45/827418645.db2.gz	VCYLBAGIMWUNIH-ZETCQYMHSA-N	-1	1	295.299	-0.530	20	30		CBEDMM
N#CCN1CC[C@](O)(CNC(=O)c2ncccc2[O-])C1	ZINC001278771387	828284842	/nfs/dbraw/zinc/28/48/42/828284842.db2.gz	NJOOCNAZTFQPQT-ZDUSSCGKSA-N	-1	1	276.296	-0.523	20	30		CBEDMM
CC[C@@H](C#N)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001332589071	887368571	/nfs/dbraw/zinc/36/85/71/887368571.db2.gz	QJDDRVWZZQFNHH-YUMQZZPRSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
C#CC1(O)CCN(C(=O)CCCc2nn[n-]n2)CC1	ZINC001332687908	887406807	/nfs/dbraw/zinc/40/68/07/887406807.db2.gz	GDZGHFFNCWQAQN-UHFFFAOYSA-N	-1	1	263.301	-0.491	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N(C)CCOC	ZINC001340728078	889474138	/nfs/dbraw/zinc/47/41/38/889474138.db2.gz	FYWQPYDTHSBKRY-UHFFFAOYSA-N	-1	1	264.293	-0.273	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N(C)CCOC	ZINC001340728078	889474144	/nfs/dbraw/zinc/47/41/44/889474144.db2.gz	FYWQPYDTHSBKRY-UHFFFAOYSA-N	-1	1	264.293	-0.273	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC1(C#N)CCOCC1	ZINC001444211512	912388965	/nfs/dbraw/zinc/38/89/65/912388965.db2.gz	SBBUBLVTDKLCSO-UHFFFAOYSA-N	-1	1	294.267	-0.301	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001331189766	886719273	/nfs/dbraw/zinc/71/92/73/886719273.db2.gz	SKQIEKKZXDZMCF-LURJTMIESA-N	-1	1	267.241	-0.990	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCN([C@H](C)CC(=O)[O-])CC1	ZINC001332174787	887142059	/nfs/dbraw/zinc/14/20/59/887142059.db2.gz	HPQXZCIAMNVEDZ-ZWNOBZJWSA-N	-1	1	270.329	-0.069	20	30		CBEDMM
C=CCn1cc(C(=O)N(C)C[C@H](C)c2nn[n-]n2)nn1	ZINC001332484093	887314238	/nfs/dbraw/zinc/31/42/38/887314238.db2.gz	HRMCSIOBNICVAC-QMMMGPOBSA-N	-1	1	276.304	-0.147	20	30		CBEDMM
O=C([O-])Cn1cc(C=NNCCN2CCCCC2)nn1	ZINC001332928310	887479156	/nfs/dbraw/zinc/47/91/56/887479156.db2.gz	GLUQQHVQMFRHGN-UHFFFAOYSA-N	-1	1	280.332	-0.228	20	30		CBEDMM
C#C[C@@H]1CCCCN1c1nnc(Cc2nnn[n-]2)n1C	ZINC001338271040	889131143	/nfs/dbraw/zinc/13/11/43/889131143.db2.gz	CXXHKEIDAXKZFD-SECBINFHSA-N	-1	1	272.316	-0.089	20	30		CBEDMM
C#C[C@@H]1CCCCN1c1nnc(Cc2nn[n-]n2)n1C	ZINC001338271040	889131146	/nfs/dbraw/zinc/13/11/46/889131146.db2.gz	CXXHKEIDAXKZFD-SECBINFHSA-N	-1	1	272.316	-0.089	20	30		CBEDMM
C=C(Br)CNC(=O)[C@@]1(C(=O)[O-])CNCCO1	ZINC001339874052	889337861	/nfs/dbraw/zinc/33/78/61/889337861.db2.gz	IPKGOMHXMUALDR-SECBINFHSA-N	-1	1	293.117	-0.546	20	30		CBEDMM
C=CCC1(O)CN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001347804656	890520513	/nfs/dbraw/zinc/52/05/13/890520513.db2.gz	NKPLDXXYKHEXSW-UHFFFAOYSA-N	-1	1	279.296	-0.924	20	30		CBEDMM
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@@H](C#N)CO	ZINC001347796727	890521368	/nfs/dbraw/zinc/52/13/68/890521368.db2.gz	NRCCXLPFKHZFCO-VIFPVBQESA-N	-1	1	289.295	-0.405	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CCC[C@H](Cc2nn[n-]n2)C1	ZINC001348164171	890566774	/nfs/dbraw/zinc/56/67/74/890566774.db2.gz	CHWVSBVZKYSAKP-BDAKNGLRSA-N	-1	1	251.290	-0.472	20	30		CBEDMM
COCCN(CCC#N)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001362223871	892513900	/nfs/dbraw/zinc/51/39/00/892513900.db2.gz	SDLAHWOISLEZDA-UHFFFAOYSA-N	-1	1	296.283	-0.101	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCO[C@@H](C#N)C1	ZINC001362236785	892524566	/nfs/dbraw/zinc/52/45/66/892524566.db2.gz	LEZMLXYAUBECPJ-LURJTMIESA-N	-1	1	280.240	-0.739	20	30		CBEDMM
N#Cc1ncn(CC(=O)N2CCC[C@H](c3nn[n-]n3)C2)n1	ZINC001362406087	892655184	/nfs/dbraw/zinc/65/51/84/892655184.db2.gz	JMSGEXGDEAFHLN-QMMMGPOBSA-N	-1	1	287.287	-0.931	20	30		CBEDMM
C[C@@H]1CN2CCN1C[C@H]2C(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC001362612094	892839977	/nfs/dbraw/zinc/83/99/77/892839977.db2.gz	KCOMZECJNDXIGY-KCJUWKMLSA-N	-1	1	285.311	-0.520	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@@H]2CC(N)=O)cc1[O-]	ZINC001362883571	893135273	/nfs/dbraw/zinc/13/52/73/893135273.db2.gz	GVMKTSOFKWJYAX-NSHDSACASA-N	-1	1	289.291	-0.020	20	30		CBEDMM
Cc1cc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)ncc1C#N	ZINC001363117278	893375633	/nfs/dbraw/zinc/37/56/33/893375633.db2.gz	VIIQFILETXNIHT-LLVKDONJSA-N	-1	1	299.294	-0.012	20	30		CBEDMM
CCC(CC)(NC(=O)Cn1cnc(C#N)n1)c1nn[n-]n1	ZINC001363133655	893390761	/nfs/dbraw/zinc/39/07/61/893390761.db2.gz	AYCWYJYTMZIEBW-UHFFFAOYSA-N	-1	1	289.303	-0.505	20	30		CBEDMM
CCc1cc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001363147596	893407279	/nfs/dbraw/zinc/40/72/79/893407279.db2.gz	FQFXXFVNNHAJDJ-UHFFFAOYSA-N	-1	1	274.284	-0.157	20	30		CBEDMM
N#Cc1nc(NC(=O)C2CN([C@@H]3CCOC3)C2)[n-]c1C#N	ZINC001363161610	893419445	/nfs/dbraw/zinc/41/94/45/893419445.db2.gz	VTNOXAAYEDYLJH-SECBINFHSA-N	-1	1	286.295	-0.188	20	30		CBEDMM
Cc1onc(CC(=O)N2CC[C@H](c3nn[n-]n3)C2)c1C#N	ZINC001363215200	893465689	/nfs/dbraw/zinc/46/56/89/893465689.db2.gz	BZKFUDFGNGYINT-QMMMGPOBSA-N	-1	1	287.283	-0.074	20	30		CBEDMM
Cc1onc(CC(=O)N2CC[C@@H](c3nn[n-]n3)C2)c1C#N	ZINC001363215195	893466682	/nfs/dbraw/zinc/46/66/82/893466682.db2.gz	BZKFUDFGNGYINT-MRVPVSSYSA-N	-1	1	287.283	-0.074	20	30		CBEDMM
N#Cc1c[nH]c(C(=O)N2CCOC[C@H]2c2nn[n-]n2)c1	ZINC001363513790	893754790	/nfs/dbraw/zinc/75/47/90/893754790.db2.gz	RXEWNMKQSMLCDZ-VIFPVBQESA-N	-1	1	273.256	-0.387	20	30		CBEDMM
CN1CC[C@@H]1CNC(=O)CCn1cc(C#N)c(=O)[n-]c1=O	ZINC001363609293	893844040	/nfs/dbraw/zinc/84/40/40/893844040.db2.gz	SAHDZXDIWIHJQQ-SNVBAGLBSA-N	-1	1	291.311	-0.969	20	30		CBEDMM
Cn1c(=O)[n-]c(N[C@@H]2CCc3[nH]cnc3C2)c(C#N)c1=O	ZINC001363724610	893942557	/nfs/dbraw/zinc/94/25/57/893942557.db2.gz	CFLJHPCWGHZRLW-SSDOTTSWSA-N	-1	1	286.295	-0.362	20	30		CBEDMM
C[C@@H](CC#N)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001363767735	893973521	/nfs/dbraw/zinc/97/35/21/893973521.db2.gz	WHZOZORXWGWHLN-LURJTMIESA-N	-1	1	272.286	-0.934	20	30		CBEDMM
CS(=O)(=O)c1n[n-]c(NC(=O)C2(C#N)CCOCC2)n1	ZINC001365187366	894805854	/nfs/dbraw/zinc/80/58/54/894805854.db2.gz	XJEWQBGAZYVGPW-UHFFFAOYSA-N	-1	1	299.312	-0.533	20	30		CBEDMM
CS(=O)(=O)c1nnc(NC(=O)C2(C#N)CCOCC2)[n-]1	ZINC001365187366	894805867	/nfs/dbraw/zinc/80/58/67/894805867.db2.gz	XJEWQBGAZYVGPW-UHFFFAOYSA-N	-1	1	299.312	-0.533	20	30		CBEDMM
CC(C)(C#N)CS(=O)(=O)[N-][C@@]1(C(N)=O)CCOC1	ZINC001365427716	894956957	/nfs/dbraw/zinc/95/69/57/894956957.db2.gz	MDLUMSGJMIITKX-JTQLQIEISA-N	-1	1	275.330	-0.900	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@]1(C)CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001368158733	895926494	/nfs/dbraw/zinc/92/64/94/895926494.db2.gz	XGKNRADYMIOYFU-RNCFNFMXSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)[nH]1	ZINC001454552784	914220166	/nfs/dbraw/zinc/22/01/66/914220166.db2.gz	HVXUQXQHYNEHSI-VIFPVBQESA-N	-1	1	273.256	-0.387	20	30		CBEDMM
C=CCn1cc(C(=O)N2CCC(c3nn[n-]n3)CC2)nn1	ZINC001455020823	914280052	/nfs/dbraw/zinc/28/00/52/914280052.db2.gz	KQMHQZGBLBMOFP-UHFFFAOYSA-N	-1	1	288.315	-0.003	20	30		CBEDMM
C[C@H](C(=O)N1CC[C@@H](c2nn[n-]n2)C1)n1cnc(C#N)n1	ZINC001455128876	914293410	/nfs/dbraw/zinc/29/34/10/914293410.db2.gz	CWDHJBWGWMSZNC-HTQZYQBOSA-N	-1	1	287.287	-0.760	20	30		CBEDMM
N#C[C@H]1CCCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2N)C1	ZINC001455567978	914379746	/nfs/dbraw/zinc/37/97/46/914379746.db2.gz	KZHIRYRGVDSWQR-ZCFIWIBFSA-N	-1	1	263.257	-0.154	20	30		CBEDMM
C[C@H](C#N)C(=O)N(C)CCN(C)Cc1nc(=O)n(C)[n-]1	ZINC001392266840	900547135	/nfs/dbraw/zinc/54/71/35/900547135.db2.gz	WFEPOFUYHKFQDJ-SECBINFHSA-N	-1	1	280.332	-0.842	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@@H](CO)NC(=O)c1ncccc1[O-]	ZINC001395799741	901268172	/nfs/dbraw/zinc/26/81/72/901268172.db2.gz	IOLNPMZJDBJZQL-IUCAKERBSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2COC(=O)C2)o1	ZINC001475342728	915928533	/nfs/dbraw/zinc/92/85/33/915928533.db2.gz	AUDSZIDECHUGHH-LURJTMIESA-N	-1	1	256.239	-0.255	20	30		CBEDMM
N#C[C@H]1CSCCN1C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001416969950	905843473	/nfs/dbraw/zinc/84/34/73/905843473.db2.gz	MKADNAHSIJWBDA-YFKPBYRVSA-N	-1	1	281.297	-0.449	20	30		CBEDMM
COC[C@@H](NC(=O)c1cc(C#N)[nH]c1C)c1nn[n-]n1	ZINC001434362179	910121271	/nfs/dbraw/zinc/12/12/71/910121271.db2.gz	BVAYYVVPATXXQQ-SECBINFHSA-N	-1	1	275.272	-0.175	20	30		CBEDMM
COC(=O)c1c(NC(=O)[C@H](C)C#N)n[n-]c1OCCO	ZINC001434437994	910185526	/nfs/dbraw/zinc/18/55/26/910185526.db2.gz	KUCHTNALNSBCBJ-ZCFIWIBFSA-N	-1	1	282.256	-0.334	20	30		CBEDMM
COC(=O)c1c(NC(=O)[C@H](C)C#N)[n-]nc1OCCO	ZINC001434437994	910185531	/nfs/dbraw/zinc/18/55/31/910185531.db2.gz	KUCHTNALNSBCBJ-ZCFIWIBFSA-N	-1	1	282.256	-0.334	20	30		CBEDMM
C[C@H](CC#N)N(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001440150789	911387824	/nfs/dbraw/zinc/38/78/24/911387824.db2.gz	GRIOMEQWHWDJEF-RXMQYKEDSA-N	-1	1	251.246	-0.156	20	30		CBEDMM
C[C@@H](CC#N)N(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001440150794	911389324	/nfs/dbraw/zinc/38/93/24/911389324.db2.gz	GRIOMEQWHWDJEF-YFKPBYRVSA-N	-1	1	251.246	-0.156	20	30		CBEDMM
C[C@H]([N-]S(=O)(=O)c1cccnc1C#N)c1nnnn1C	ZINC001464745801	915005549	/nfs/dbraw/zinc/00/55/49/915005549.db2.gz	XXIOOMZRBBUMTR-ZETCQYMHSA-N	-1	1	293.312	-0.484	20	30		CBEDMM
C=CCC[C@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001467991441	915259377	/nfs/dbraw/zinc/25/93/77/915259377.db2.gz	LNBBTIXAKPPVDV-SSDOTTSWSA-N	-1	1	283.284	-0.047	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001468143754	915274543	/nfs/dbraw/zinc/27/45/43/915274543.db2.gz	AHYXLOTWQRGNIA-RQJHMYQMSA-N	-1	1	281.268	-0.030	20	30		CBEDMM
C=CCOCC(=O)N[C@H](C)[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001485130817	918008468	/nfs/dbraw/zinc/00/84/68/918008468.db2.gz	WDQBNYYAHZUOAM-RKDXNWHRSA-N	-1	1	283.332	-0.304	20	30		CBEDMM
O=C(C#CC1CC1)NC[C@H](NCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001490662538	918954782	/nfs/dbraw/zinc/95/47/82/918954782.db2.gz	VBTBVIFSQOZMSZ-NSHDSACASA-N	-1	1	289.339	-0.092	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N(CC)CCNCc1n[nH]c(=O)[n-]1	ZINC001497394392	920301702	/nfs/dbraw/zinc/30/17/02/920301702.db2.gz	OQOWPLKAJVWDOR-JTQLQIEISA-N	-1	1	295.343	-0.513	20	30		CBEDMM
C[C@H](C#N)N(C(=O)c1[nH]c(=O)[n-]c(=O)c1N)C1CC1	ZINC001531699141	923009603	/nfs/dbraw/zinc/00/96/03/923009603.db2.gz	TVCCOYBTMUHIJE-RXMQYKEDSA-N	-1	1	263.257	-0.013	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CC(CO)(CO)C2)cc1[O-]	ZINC001558287943	924160884	/nfs/dbraw/zinc/16/08/84/924160884.db2.gz	AVNXMLFVFXLCHJ-UHFFFAOYSA-N	-1	1	262.265	-0.309	20	30		CBEDMM
N#Cc1ccnc(N2CCN(Cc3nc(=O)[n-][nH]3)CC2)c1	ZINC000271601272	352510200	/nfs/dbraw/zinc/51/02/00/352510200.db2.gz	IGKMPTCABGVQAB-UHFFFAOYSA-N	-1	1	285.311	-0.313	20	30		CBEDMM
C[C@@H]1OCC[C@]1(O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286505064	352646098	/nfs/dbraw/zinc/64/60/98/352646098.db2.gz	ABSQPEUSCVRCSP-KWQFWETISA-N	-1	1	286.309	-0.031	20	30		CBEDMM
COC(=O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286680368	352647995	/nfs/dbraw/zinc/64/79/95/352647995.db2.gz	QBNTUYOHXZRNEQ-UHFFFAOYSA-N	-1	1	258.255	-0.007	20	30		CBEDMM
CC(C)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(N)=O	ZINC000287105951	352652728	/nfs/dbraw/zinc/65/27/28/352652728.db2.gz	ZFPBYDLVMDOTRO-VIFPVBQESA-N	-1	1	271.298	-0.061	20	30		CBEDMM
COC[C@@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287616837	352658871	/nfs/dbraw/zinc/65/88/71/352658871.db2.gz	APKDPSFJJBPVPK-ZETCQYMHSA-N	-1	1	260.271	-0.563	20	30		CBEDMM
COC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287671948	352659204	/nfs/dbraw/zinc/65/92/04/352659204.db2.gz	DGRMYXRCQDDDPI-ZCFIWIBFSA-N	-1	1	258.255	-0.009	20	30		CBEDMM
CN1C(=O)C[C@H]([N-]S(=O)(=O)CC2(C#N)CCCC2)C1=O	ZINC000344811645	353306208	/nfs/dbraw/zinc/30/62/08/353306208.db2.gz	MMOYSQXPRFZPRU-VIFPVBQESA-N	-1	1	299.352	-0.253	20	30		CBEDMM
CC[C@H](C#N)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000352361377	353481654	/nfs/dbraw/zinc/48/16/54/353481654.db2.gz	JZCWQJOWFWZBEH-MRVPVSSYSA-N	-1	1	262.269	-0.065	20	30		CBEDMM
C=C[C@@H](CO)[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-]	ZINC000349811362	353464467	/nfs/dbraw/zinc/46/44/67/353464467.db2.gz	NYLQPEJQNMNIMV-ZETCQYMHSA-N	-1	1	290.301	-0.364	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@H](COC)C(=O)OC	ZINC000350628183	353474343	/nfs/dbraw/zinc/47/43/43/353474343.db2.gz	VGUWDDIFOBIRBC-MRVPVSSYSA-N	-1	1	251.304	-0.330	20	30		CBEDMM
C=C[C@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000356857509	353599655	/nfs/dbraw/zinc/59/96/55/353599655.db2.gz	RUPBLDPXBCRISS-MRVPVSSYSA-N	-1	1	265.269	-0.820	20	30		CBEDMM
C=C[C@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000356856843	353600033	/nfs/dbraw/zinc/60/00/33/353600033.db2.gz	QHLUUPRDTVXIRV-SSDOTTSWSA-N	-1	1	253.214	-0.028	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)NC(C)C)C(=O)OC	ZINC000360621975	353658265	/nfs/dbraw/zinc/65/82/65/353658265.db2.gz	VYMQWQYHTDOGQA-VIFPVBQESA-N	-1	1	280.346	-0.437	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)N(C)CC)C(=O)OC	ZINC000360603455	353658396	/nfs/dbraw/zinc/65/83/96/353658396.db2.gz	DUVVGQANPBNRNV-VIFPVBQESA-N	-1	1	280.346	-0.483	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)N1CCCC1)C(=O)OC	ZINC000360611526	353658553	/nfs/dbraw/zinc/65/85/53/353658553.db2.gz	DXXGWXPMRFNGTJ-JTQLQIEISA-N	-1	1	292.357	-0.339	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000588078837	355055617	/nfs/dbraw/zinc/05/56/17/355055617.db2.gz	KURVYQSGYXSZTF-UHFFFAOYSA-N	-1	1	258.237	-0.367	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CC[C@](O)(CC#N)C2)cc(=O)[n-]1	ZINC000592849551	355174500	/nfs/dbraw/zinc/17/45/00/355174500.db2.gz	KVWVARUYGSHQQO-CYBMUJFWSA-N	-1	1	291.311	-0.261	20	30		CBEDMM
CC1(C)CNC(=O)[C@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000595350198	355282561	/nfs/dbraw/zinc/28/25/61/355282561.db2.gz	HZUQCEDZCHJYQB-SECBINFHSA-N	-1	1	283.309	-0.046	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@H]2COC[C@H]2O)CCCC1	ZINC000601486465	355599911	/nfs/dbraw/zinc/59/99/11/355599911.db2.gz	FKHJQQAMJUQFOK-VHSXEESVSA-N	-1	1	274.342	-0.251	20	30		CBEDMM
N#Cc1ccc(C(=O)NCC(=O)NCc2nn[n-]n2)cc1	ZINC000613792751	355912659	/nfs/dbraw/zinc/91/26/59/355912659.db2.gz	RNQRONGHLNZJTC-UHFFFAOYSA-N	-1	1	285.267	-0.882	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CCO[C@H](C(N)=O)C2)c1	ZINC000614298489	355949805	/nfs/dbraw/zinc/94/98/05/355949805.db2.gz	QDTHVYPHLPTHSM-NSHDSACASA-N	-1	1	275.264	-0.410	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCC(=O)N2CCOCC2)c1	ZINC000614304874	355950660	/nfs/dbraw/zinc/95/06/60/355950660.db2.gz	YPUBQDVTNAKEGJ-UHFFFAOYSA-N	-1	1	289.291	-0.148	20	30		CBEDMM
CCN(C[C@@H](C)C#N)S(=O)(=O)[N-][C@H]1COCCC1=O	ZINC000625492042	356469655	/nfs/dbraw/zinc/46/96/55/356469655.db2.gz	ISLYDLVBQAFPPL-UWVGGRQHSA-N	-1	1	289.357	-0.340	20	30		CBEDMM
N#CCC1(CS(=O)(=O)[N-][C@H]2COCCC2=O)CC1	ZINC000625493920	356470346	/nfs/dbraw/zinc/47/03/46/356470346.db2.gz	XYNBBLHQTWVBMO-VIFPVBQESA-N	-1	1	272.326	-0.042	20	30		CBEDMM
C=CCN1CC[C@H](N(C)C(=O)CCc2nn[n-]n2)C1=O	ZINC000632850837	357029181	/nfs/dbraw/zinc/02/91/81/357029181.db2.gz	WOFQPKUERAACKR-VIFPVBQESA-N	-1	1	278.316	-0.622	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CC[C@@](O)(C(N)=O)C2)cc1[O-]	ZINC000355059335	227355485	/nfs/dbraw/zinc/35/54/85/227355485.db2.gz	DKYGXDJMUIIIMP-ZDUSSCGKSA-N	-1	1	275.264	-0.674	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@@H](C(=O)OC)[C@H](C)O	ZINC000275760108	193121578	/nfs/dbraw/zinc/12/15/78/193121578.db2.gz	KIWNUGOWUMJSAE-JGVFFNPUSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)[C@@H]2CCOC2)o1	ZINC000344527109	217223078	/nfs/dbraw/zinc/22/30/78/217223078.db2.gz	ACBCNBWKSMJDHG-PSASIEDQSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCC(=O)NC2)o1	ZINC000344533972	217223690	/nfs/dbraw/zinc/22/36/90/217223690.db2.gz	HNZPRAUTSOHTSA-SSDOTTSWSA-N	-1	1	269.282	-0.292	20	30		CBEDMM
C=CC[C@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000116904973	220204325	/nfs/dbraw/zinc/20/43/25/220204325.db2.gz	AAGQAWXSEIIOFJ-QMMMGPOBSA-N	-1	1	287.341	-0.673	20	30		CBEDMM
CC#CCNC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000121540681	220206826	/nfs/dbraw/zinc/20/68/26/220206826.db2.gz	JNOMGTNOJQKEKS-UHFFFAOYSA-N	-1	1	256.283	-0.059	20	30		CBEDMM
C#CCCCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000126612823	220208817	/nfs/dbraw/zinc/20/88/17/220208817.db2.gz	SQXJZNHFPQRNJO-UHFFFAOYSA-N	-1	1	299.352	-0.834	20	30		CBEDMM
C=C(Cl)C[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000134852899	220211078	/nfs/dbraw/zinc/21/10/78/220211078.db2.gz	FLEPGEGHJZIEIM-UHFFFAOYSA-N	-1	1	293.732	-0.885	20	30		CBEDMM
C#CCN(C)C(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000191044185	220231173	/nfs/dbraw/zinc/23/11/73/220231173.db2.gz	UUHRXGJULZHJRN-UHFFFAOYSA-N	-1	1	256.283	-0.107	20	30		CBEDMM
CCN(C[C@@H](C)C#N)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000332482621	285002355	/nfs/dbraw/zinc/00/23/55/285002355.db2.gz	OSVHCFGTAWHWCP-QMMMGPOBSA-N	-1	1	285.316	-0.070	20	30		CBEDMM
CCS(=O)(=O)NCCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442638416	208357674	/nfs/dbraw/zinc/35/76/74/208357674.db2.gz	OFSHLXUYZWUMOM-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCC(=O)NC(N)=O)cc1[O-]	ZINC000442654127	208357798	/nfs/dbraw/zinc/35/77/98/208357798.db2.gz	XDYSHCNCXADDKC-UHFFFAOYSA-N	-1	1	276.252	-0.421	20	30		CBEDMM
C#CCNC(=O)[C@H](C)N1CCC[C@@H](c2n[n-]c(=O)o2)C1	ZINC000284348452	220293508	/nfs/dbraw/zinc/29/35/08/220293508.db2.gz	RSSFTWUQDKQTON-VHSXEESVSA-N	-1	1	278.312	-0.320	20	30		CBEDMM
C#C[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(C)C	ZINC000281578680	220284666	/nfs/dbraw/zinc/28/46/66/220284666.db2.gz	QBRKZAXACDQLPR-SECBINFHSA-N	-1	1	299.352	-0.980	20	30		CBEDMM
N#CCCCS(=O)(=O)N1CCC[C@@H](c2nc(=O)[n-][nH]2)C1	ZINC000288909982	220303372	/nfs/dbraw/zinc/30/33/72/220303372.db2.gz	KOVXEDMGLTZJGF-SECBINFHSA-N	-1	1	299.356	-0.089	20	30		CBEDMM
C=C[C@H](CO)NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000290533101	220307295	/nfs/dbraw/zinc/30/72/95/220307295.db2.gz	HZBFSZYMJYEUES-SNVBAGLBSA-N	-1	1	290.323	-0.155	20	30		CBEDMM
C=C[C@@H](CO)NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000290533096	220307506	/nfs/dbraw/zinc/30/75/06/220307506.db2.gz	HZBFSZYMJYEUES-JTQLQIEISA-N	-1	1	290.323	-0.155	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@H](C(=O)OC)[C@@H](C)O	ZINC000291614108	220309363	/nfs/dbraw/zinc/30/93/63/220309363.db2.gz	BEGYEDULCFDKCU-BDAKNGLRSA-N	-1	1	265.331	-0.206	20	30		CBEDMM
C[C@@H](C#N)CN(C)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000332498851	220382141	/nfs/dbraw/zinc/38/21/41/220382141.db2.gz	SQPZODALEJJABD-ZETCQYMHSA-N	-1	1	271.289	-0.460	20	30		CBEDMM
CC(C)N1C(=O)C[C@@H]([N-]S(=O)(=O)[C@H](C)C#N)C1=O	ZINC000416421146	220555841	/nfs/dbraw/zinc/55/58/41/220555841.db2.gz	ZGFNUOMKJWYZOV-HTQZYQBOSA-N	-1	1	273.314	-0.646	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CC[C@@H](C(N)=O)O2)o1	ZINC000287690867	230209899	/nfs/dbraw/zinc/20/98/99/230209899.db2.gz	FHIACHPBQHLHPD-BDAKNGLRSA-N	-1	1	299.308	-0.538	20	30		CBEDMM
N#CCC(=O)N1CCN(C(=O)c2ncccc2[O-])CC1	ZINC000583284263	329433361	/nfs/dbraw/zinc/43/33/61/329433361.db2.gz	VFDWCNWGRNMXII-UHFFFAOYSA-N	-1	1	274.280	-0.015	20	30		CBEDMM
C#CCN(CC#C)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC000491795184	332354626	/nfs/dbraw/zinc/35/46/26/332354626.db2.gz	UPZRJKXNAGLVPO-UHFFFAOYSA-N	-1	1	261.237	-0.395	20	30		CBEDMM
N#Cc1cccc(OCC(=O)NCc2nn[n-]n2)c1	ZINC000732158043	582156986	/nfs/dbraw/zinc/15/69/86/582156986.db2.gz	QTQCMJXOTNXCQY-UHFFFAOYSA-N	-1	1	258.241	-0.233	20	30		CBEDMM
N#C[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C1CC1	ZINC000733153227	582161663	/nfs/dbraw/zinc/16/16/63/582161663.db2.gz	MDBAKGQZNILGTO-SECBINFHSA-N	-1	1	262.269	-0.655	20	30		CBEDMM
CC(C)[C@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733153089	582161721	/nfs/dbraw/zinc/16/17/21/582161721.db2.gz	DWQVDEUCLNPMKB-VIFPVBQESA-N	-1	1	264.285	-0.409	20	30		CBEDMM
C#CCNC(=O)CN1CCN(CCCC(=O)[O-])CC1	ZINC000736077087	582195305	/nfs/dbraw/zinc/19/53/05/582195305.db2.gz	XYBJQJDXNNNUFL-UHFFFAOYSA-N	-1	1	267.329	-0.782	20	30		CBEDMM
C[N@@H+]1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000736849988	582223268	/nfs/dbraw/zinc/22/32/68/582223268.db2.gz	XCKLKGGPXMORPW-LURJTMIESA-N	-1	1	287.287	-0.648	20	30		CBEDMM
C[N@H+]1CC[C@H](C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)C1	ZINC000736849988	582223270	/nfs/dbraw/zinc/22/32/70/582223270.db2.gz	XCKLKGGPXMORPW-LURJTMIESA-N	-1	1	287.287	-0.648	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	ZINC000737508237	582240666	/nfs/dbraw/zinc/24/06/66/582240666.db2.gz	GJNLVDFJRLQGGS-DTWKUNHWSA-N	-1	1	251.286	-0.189	20	30		CBEDMM
Cc1[nH]nc(C(=O)N(CC#N)CC(=O)[O-])c1[N+](=O)[O-]	ZINC000738248772	582260938	/nfs/dbraw/zinc/26/09/38/582260938.db2.gz	KMQDFKXYRBCLFK-UHFFFAOYSA-N	-1	1	267.201	-0.323	20	30		CBEDMM
C#CCOc1ccc(C(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC000743287026	582276339	/nfs/dbraw/zinc/27/63/39/582276339.db2.gz	JVMZCSRJJZQGOS-UHFFFAOYSA-N	-1	1	273.248	-0.105	20	30		CBEDMM
Cn1nncc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000751133059	582292485	/nfs/dbraw/zinc/29/24/85/582292485.db2.gz	LIWUFOBFYKIRRH-UHFFFAOYSA-N	-1	1	259.233	-0.994	20	30		CBEDMM
O=C([O-])Cn1cc(C=NNC2=N[C@@H]3CCCC[C@H]3N2)nn1	ZINC000753934219	582298166	/nfs/dbraw/zinc/29/81/66/582298166.db2.gz	HNWYUZXCVRYUKH-NXEZZACHSA-N	-1	1	291.315	-0.443	20	30		CBEDMM
COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-][C@@H](C)C#N	ZINC000755439495	582301567	/nfs/dbraw/zinc/30/15/67/582301567.db2.gz	IANFOMZHQAVZAV-YFKPBYRVSA-N	-1	1	272.286	-0.305	20	30		CBEDMM
C#CCOCCC(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC000756769470	582304263	/nfs/dbraw/zinc/30/42/63/582304263.db2.gz	CIOJTZKTHLWZMU-UHFFFAOYSA-N	-1	1	272.286	-0.813	20	30		CBEDMM
C#CCOCCC(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC000756769470	582304264	/nfs/dbraw/zinc/30/42/64/582304264.db2.gz	CIOJTZKTHLWZMU-UHFFFAOYSA-N	-1	1	272.286	-0.813	20	30		CBEDMM
C[C@H]1CC(N=Nc2nc3[nH][n-]cc-3c(=O)n2)CN1C	ZINC000761809766	582316187	/nfs/dbraw/zinc/31/61/87/582316187.db2.gz	OOEYLYQWHKHDAS-LURJTMIESA-N	-1	1	261.289	-0.076	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)OCC#CCOC)co1	ZINC000762866227	582318478	/nfs/dbraw/zinc/31/84/78/582318478.db2.gz	UFGVOHBMNXLQIJ-UHFFFAOYSA-N	-1	1	287.293	-0.006	20	30		CBEDMM
C#Cc1ccc(C(=O)OCc2nc(=O)n(C)[n-]2)nc1	ZINC000765464423	582327417	/nfs/dbraw/zinc/32/74/17/582327417.db2.gz	GUECQXMUENSEBA-UHFFFAOYSA-N	-1	1	258.237	-0.158	20	30		CBEDMM
O=C1N=C(NN=Cc2ccc([O-])c(Cl)c2)NC1=O	ZINC000765594010	582328402	/nfs/dbraw/zinc/32/84/02/582328402.db2.gz	MVZIDLAGGUDQFC-UHFFFAOYSA-N	-1	1	266.644	-0.019	20	30		CBEDMM
CC1(C)CC(N=NC2=NC(=O)C(=O)[N-]2)C(C)(C)O1	ZINC000765594630	582328409	/nfs/dbraw/zinc/32/84/09/582328409.db2.gz	YISQVVAXTORTFW-UHFFFAOYSA-N	-1	1	252.274	-0.078	20	30		CBEDMM
N#C[C@@H]1CSCCN1C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000775578151	582352878	/nfs/dbraw/zinc/35/28/78/582352878.db2.gz	SNPOJHGOXWJRLA-SECBINFHSA-N	-1	1	294.336	-0.606	20	30		CBEDMM
CC1(C)C[C@]1(C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000794159721	582403682	/nfs/dbraw/zinc/40/36/82/582403682.db2.gz	GVSDKQJRYBQERV-CYBMUJFWSA-N	-1	1	276.296	-0.265	20	30		CBEDMM
C#C[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C(C)C	ZINC000799046932	582417624	/nfs/dbraw/zinc/41/76/24/582417624.db2.gz	NRVQMVBIMYQEBL-JTQLQIEISA-N	-1	1	263.297	-0.299	20	30		CBEDMM
O=C1C=C(NNc2nc3[nH][n-]cc-3c(=O)n2)[C@H]2CCCN12	ZINC000799479768	582420047	/nfs/dbraw/zinc/42/00/47/582420047.db2.gz	FVWRGWWTXRFNRQ-MRVPVSSYSA-N	-1	1	287.283	-0.405	20	30		CBEDMM
C[S@@](=O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000805006217	582431588	/nfs/dbraw/zinc/43/15/88/582431588.db2.gz	YMLYYPAGQDQRSL-OAHLLOKOSA-N	-1	1	262.312	-0.192	20	30		CBEDMM
Cn1cc([C@H](O)C[N-]S(=O)(=O)c2ccc(C#N)o2)cn1	ZINC000805016160	582431681	/nfs/dbraw/zinc/43/16/81/582431681.db2.gz	ZBRRRWLGERXILM-SNVBAGLBSA-N	-1	1	296.308	-0.103	20	30		CBEDMM
C#CCNC(=O)CN1CCC(c2n[nH]c(=O)[n-]2)CC1	ZINC000808755458	582444480	/nfs/dbraw/zinc/44/44/80/582444480.db2.gz	PAYAGSYLINOSHM-UHFFFAOYSA-N	-1	1	263.301	-0.561	20	30		CBEDMM
O=C1N=C(N=NC2CCCC[C@@H]2CCCO)[N-]C1=O	ZINC000814890491	582459250	/nfs/dbraw/zinc/45/92/50/582459250.db2.gz	VXLSPVYXSQUUNV-MRVPVSSYSA-N	-1	1	266.301	-0.093	20	30		CBEDMM
C=CCCCN(C)C(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819740439	582540106	/nfs/dbraw/zinc/54/01/06/582540106.db2.gz	ZHASDTGKCFECLV-UHFFFAOYSA-N	-1	1	276.304	-0.117	20	30		CBEDMM
C[C@@H](CNC(=O)[C@](C)(C#N)CC(=O)[O-])N1CCN(C)CC1	ZINC000820095658	582551974	/nfs/dbraw/zinc/55/19/74/582551974.db2.gz	LECNOJRPNICLPO-FZMZJTMJSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
O=C(N[C@H]1CCCN(O)C1=O)c1ncccc1[O-]	ZINC000820471492	582570108	/nfs/dbraw/zinc/57/01/08/582570108.db2.gz	XKIUPAMHCXXHRQ-ZETCQYMHSA-N	-1	1	251.242	-0.103	20	30		CBEDMM
COCCN1CC[C@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])C1	ZINC000820730251	582581848	/nfs/dbraw/zinc/58/18/48/582581848.db2.gz	OYQFOVVPHMJFEA-GXFFZTMASA-N	-1	1	283.328	-0.172	20	30		CBEDMM
CCn1cc(-c2nn[n-]n2)c(=O)n(CCCCC#N)c1=O	ZINC000821565426	582611223	/nfs/dbraw/zinc/61/12/23/582611223.db2.gz	SEWGAOGTGJUVSR-UHFFFAOYSA-N	-1	1	289.299	-0.096	20	30		CBEDMM
N#CCN1CCN(C(=O)c2ccc(-c3nnn[n-]3)nc2)CC1	ZINC000822811056	582648698	/nfs/dbraw/zinc/64/86/98/582648698.db2.gz	RYFRXQGGMQBQGP-UHFFFAOYSA-N	-1	1	298.310	-0.457	20	30		CBEDMM
N#CCN1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1	ZINC000822811056	582648700	/nfs/dbraw/zinc/64/87/00/582648700.db2.gz	RYFRXQGGMQBQGP-UHFFFAOYSA-N	-1	1	298.310	-0.457	20	30		CBEDMM
C#CCOCCNC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000823856322	582681595	/nfs/dbraw/zinc/68/15/95/582681595.db2.gz	OXOQJCKWQSFHOW-UHFFFAOYSA-N	-1	1	272.268	-0.359	20	30		CBEDMM
C#CCOCCNC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000823856322	582681597	/nfs/dbraw/zinc/68/15/97/582681597.db2.gz	OXOQJCKWQSFHOW-UHFFFAOYSA-N	-1	1	272.268	-0.359	20	30		CBEDMM
C#CCOCCC(=O)n1ncc(-c2nn[n-]n2)c1N	ZINC000823856394	582681818	/nfs/dbraw/zinc/68/18/18/582681818.db2.gz	QNEZUBJCVCDVRJ-UHFFFAOYSA-N	-1	1	261.245	-0.675	20	30		CBEDMM
C=CCn1nnnc1Sc1ccc(-c2nnn[n-]2)nn1	ZINC000823937252	582683242	/nfs/dbraw/zinc/68/32/42/582683242.db2.gz	OHWOBWWZKJEUOU-UHFFFAOYSA-N	-1	1	288.300	-0.020	20	30		CBEDMM
C=CCn1nnnc1Sc1ccc(-c2nn[n-]n2)nn1	ZINC000823937252	582683243	/nfs/dbraw/zinc/68/32/43/582683243.db2.gz	OHWOBWWZKJEUOU-UHFFFAOYSA-N	-1	1	288.300	-0.020	20	30		CBEDMM
C[C@H]1OCC[C@@H]1C(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000825019312	582720465	/nfs/dbraw/zinc/72/04/65/582720465.db2.gz	DBLYKLKAIJQIGC-RITPCOANSA-N	-1	1	288.271	-0.175	20	30		CBEDMM
CCCNC(=O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000825331982	582732805	/nfs/dbraw/zinc/73/28/05/582732805.db2.gz	DRIZMYOPRCGHMX-UHFFFAOYSA-N	-1	1	260.261	-0.539	20	30		CBEDMM
C#CCN(CC#CC)CCC(=O)N(C)CC(=O)[O-]	ZINC000825614172	582742138	/nfs/dbraw/zinc/74/21/38/582742138.db2.gz	HOYAJAIKGUBJMD-UHFFFAOYSA-N	-1	1	250.298	-0.122	20	30		CBEDMM
C#CCN1CCC(C(=O)N2CCOC[C@H]2C(=O)[O-])CC1	ZINC000825614339	582742143	/nfs/dbraw/zinc/74/21/43/582742143.db2.gz	LXBUEMMBIVDLGF-LBPRGKRZSA-N	-1	1	280.324	-0.356	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@@H](C(=O)[O-])C(C)(C)C)CC1	ZINC000825618564	582742683	/nfs/dbraw/zinc/74/26/83/582742683.db2.gz	DDAPQJOBKTZYTF-ZDUSSCGKSA-N	-1	1	295.383	-0.147	20	30		CBEDMM
COCC#CCn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000826147737	582762121	/nfs/dbraw/zinc/76/21/21/582762121.db2.gz	KHGVZOXHJOFCNH-UHFFFAOYSA-N	-1	1	258.245	-0.833	20	30		CBEDMM
Cc1onc(CC(=O)NC2=NO[C@@H](C)C2)c1-c1nnn[n-]1	ZINC000826346150	582767638	/nfs/dbraw/zinc/76/76/38/582767638.db2.gz	DSWGZOWFURAIGQ-YFKPBYRVSA-N	-1	1	291.271	-0.056	20	30		CBEDMM
Cc1onc(CC(=O)NC2=NO[C@@H](C)C2)c1-c1nn[n-]n1	ZINC000826346150	582767640	/nfs/dbraw/zinc/76/76/40/582767640.db2.gz	DSWGZOWFURAIGQ-YFKPBYRVSA-N	-1	1	291.271	-0.056	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)ncn1CCn1cccn1	ZINC000826383258	582770398	/nfs/dbraw/zinc/77/03/98/582770398.db2.gz	RMBSFDSPIXWFOC-UHFFFAOYSA-N	-1	1	255.245	-0.168	20	30		CBEDMM
CCN(OC)C(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000828163689	582845051	/nfs/dbraw/zinc/84/50/51/582845051.db2.gz	CNMLPJNFBJWVFB-UHFFFAOYSA-N	-1	1	287.297	-0.161	20	30		CBEDMM
Cn1ncc2c1[nH]c(NN=C1CN(C(=O)[O-])C1)nc2=O	ZINC000831055341	582952440	/nfs/dbraw/zinc/95/24/40/582952440.db2.gz	SJVRLTLJHNATPY-UHFFFAOYSA-N	-1	1	277.244	-0.170	20	30		CBEDMM
N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)CCc1nc[nH]n1	ZINC000831082823	582955787	/nfs/dbraw/zinc/95/57/87/582955787.db2.gz	RUJNXDBGGLVXJV-MRVPVSSYSA-N	-1	1	278.272	-0.548	20	30		CBEDMM
CON=CC(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1	ZINC000831125832	582959140	/nfs/dbraw/zinc/95/91/40/582959140.db2.gz	RCIYEJPBDMHWSB-UHFFFAOYSA-N	-1	1	267.207	-0.245	20	30		CBEDMM
C#CC[C@@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(=O)OC	ZINC000837946937	583147100	/nfs/dbraw/zinc/14/71/00/583147100.db2.gz	GDXUETXVAMXVEQ-MRVPVSSYSA-N	-1	1	293.235	-0.010	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)c1c(C)onc1N)C(=O)OC	ZINC000841538887	583171513	/nfs/dbraw/zinc/17/15/13/583171513.db2.gz	FBGLYBXUTARCCN-ZETCQYMHSA-N	-1	1	287.297	-0.592	20	30		CBEDMM
C=C[C@H](C)O[N-]C(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000846544651	583375636	/nfs/dbraw/zinc/37/56/36/583375636.db2.gz	IFXRDWTUPYGWKS-ZETCQYMHSA-N	-1	1	263.257	-0.307	20	30		CBEDMM
COC(=O)CC1CCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000863106284	583832299	/nfs/dbraw/zinc/83/22/99/583832299.db2.gz	TWFUKDDJZVOAAF-UHFFFAOYSA-N	-1	1	280.284	-0.302	20	30		CBEDMM
CCO[C@H]1CC(N=NC2=NCC(=O)[N-]2)[C@@H]1SC	ZINC000863177153	583833044	/nfs/dbraw/zinc/83/30/44/583833044.db2.gz	KEZJLABZRWCFOW-CBAPKCEASA-N	-1	1	256.331	-0.042	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1cn(C)c(Cl)n1	ZINC000867339897	583949097	/nfs/dbraw/zinc/94/90/97/583949097.db2.gz	SLBLVIZRLCJGLI-LURJTMIESA-N	-1	1	263.706	-0.654	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-][C@@](C)(CO)C(=O)OC	ZINC000867380180	583950463	/nfs/dbraw/zinc/95/04/63/583950463.db2.gz	DLTITAJVCVCWMH-JTQLQIEISA-N	-1	1	263.315	-0.757	20	30		CBEDMM
Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]CC#CCO	ZINC000867467128	583954735	/nfs/dbraw/zinc/95/47/35/583954735.db2.gz	IEANFWZHLRPGBT-UHFFFAOYSA-N	-1	1	277.733	-0.344	20	30		CBEDMM
CC(CCc1cccnc1)N=NC1=NC(=O)C(=O)[N-]1	ZINC000872361150	584055758	/nfs/dbraw/zinc/05/57/58/584055758.db2.gz	OVMIXRSYFNYVBH-UHFFFAOYSA-N	-1	1	259.269	-0.008	20	30		CBEDMM
O=C1N=C(N=NC(C2CCC2)[C@H]2CCCO2)[N-]C1=O	ZINC000872360614	584055861	/nfs/dbraw/zinc/05/58/61/584055861.db2.gz	APNHWTUVWQFUOV-MRVPVSSYSA-N	-1	1	264.285	-0.077	20	30		CBEDMM
Cn1[n-]cc2c(=NC(=O)NCC#CCO)ccnc1-2	ZINC000879415968	584234469	/nfs/dbraw/zinc/23/44/69/584234469.db2.gz	JSCFATILLSHGGR-UHFFFAOYSA-N	-1	1	259.269	-0.541	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@@H]1C[C@@H]2CC[C@H]1O2)C(=O)OC	ZINC000882252535	584311814	/nfs/dbraw/zinc/31/18/14/584311814.db2.gz	UDIDRZDFCATENI-UKKRHICBSA-N	-1	1	287.337	-0.209	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)[C@@H]1C[C@@H]2CC[C@H]1O2)C(=O)OC	ZINC000882252532	584311835	/nfs/dbraw/zinc/31/18/35/584311835.db2.gz	UDIDRZDFCATENI-LNFKQOIKSA-N	-1	1	287.337	-0.209	20	30		CBEDMM
C#CC1(O)CN(C(=O)c2ccc(S(=O)(=O)[N-]C)o2)C1	ZINC000890521005	584552472	/nfs/dbraw/zinc/55/24/72/584552472.db2.gz	RZUZBQBKOIIJOX-UHFFFAOYSA-N	-1	1	284.293	-0.992	20	30		CBEDMM
C#CCSCC(=O)NCc1n[n-]c(C(=O)OCC)n1	ZINC000897492698	584717820	/nfs/dbraw/zinc/71/78/20/584717820.db2.gz	FIBWKNIMIGCBTQ-UHFFFAOYSA-N	-1	1	282.325	-0.036	20	30		CBEDMM
C#CCSCC(=O)NCc1nc(C(=O)OCC)n[n-]1	ZINC000897492698	584717822	/nfs/dbraw/zinc/71/78/22/584717822.db2.gz	FIBWKNIMIGCBTQ-UHFFFAOYSA-N	-1	1	282.325	-0.036	20	30		CBEDMM
C#CCNC(=O)CN1CCC2(C[C@@H]2C(=O)[O-])CC1	ZINC000405480807	600292168	/nfs/dbraw/zinc/29/21/68/600292168.db2.gz	JNJQZQAUFDNSDG-SNVBAGLBSA-N	-1	1	250.298	-0.078	20	30		CBEDMM
N#CCCNC(=O)CN1CC[C@H](CNC(=O)[O-])C1	ZINC000740308148	601951112	/nfs/dbraw/zinc/95/11/12/601951112.db2.gz	FKGPEMFXIJHBMU-SECBINFHSA-N	-1	1	254.290	-0.394	20	30		CBEDMM
C#C[C@@H](C)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000186006803	656094489	/nfs/dbraw/zinc/09/44/89/656094489.db2.gz	FFEDHRCEIMCEOD-SSDOTTSWSA-N	-1	1	256.283	-0.061	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000717815224	656231038	/nfs/dbraw/zinc/23/10/38/656231038.db2.gz	YRYVAELHPNHKQQ-ZETCQYMHSA-N	-1	1	265.225	-0.191	20	30		CBEDMM
O=C1N=C(N=NC2CC[C@@H]3COCC[C@@H]3C2)[N-]C1=O	ZINC000901206869	656317657	/nfs/dbraw/zinc/31/76/57/656317657.db2.gz	ZNUWHKYHXFTWNZ-HTQZYQBOSA-N	-1	1	264.285	-0.219	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907481505	656511821	/nfs/dbraw/zinc/51/18/21/656511821.db2.gz	WQLYUWJVSXVJOF-RKDXNWHRSA-N	-1	1	281.341	-0.146	20	30		CBEDMM
C#CCN1CCC(N(C)C(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC001005663537	656920880	/nfs/dbraw/zinc/92/08/80/656920880.db2.gz	FWKWZYXQVMVXNA-UHFFFAOYSA-N	-1	1	291.311	-0.548	20	30		CBEDMM
C=CCN1CCC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001007799866	657023028	/nfs/dbraw/zinc/02/30/28/657023028.db2.gz	LIKKYURUCKBXNW-QMMMGPOBSA-N	-1	1	279.300	-0.337	20	30		CBEDMM
C#CCOCCC(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC000913494494	657474797	/nfs/dbraw/zinc/47/47/97/657474797.db2.gz	ATQWDEDUIOQTPH-VIFPVBQESA-N	-1	1	265.273	-0.861	20	30		CBEDMM
N#CCN1C[C@H](O)[C@H](CNC(=O)c2ncccc2[O-])C1	ZINC000957990434	658541266	/nfs/dbraw/zinc/54/12/66/658541266.db2.gz	MVQNMWVCINXXLN-KOLCDFICSA-N	-1	1	276.296	-0.667	20	30		CBEDMM
C#CCN1CCC(NC(=O)c2cnc([O-])n(C)c2=O)CC1	ZINC000928656422	659061034	/nfs/dbraw/zinc/06/10/34/659061034.db2.gz	UJXHAVHCHRAZEO-UHFFFAOYSA-N	-1	1	290.323	-0.687	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1C[C@@H](NCc2n[nH]c(=O)[n-]2)C(C)(C)C1	ZINC000995579878	659904178	/nfs/dbraw/zinc/90/41/78/659904178.db2.gz	JWFVAKCYCRUCTP-DTWKUNHWSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
C[C@H](C#N)C(=O)N1C[C@H](NCc2n[nH]c(=O)[n-]2)C(C)(C)C1	ZINC000995579876	659904562	/nfs/dbraw/zinc/90/45/62/659904562.db2.gz	JWFVAKCYCRUCTP-BDAKNGLRSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1C[C@H](NCc2n[nH]c(=O)[n-]2)C(C)(C)C1	ZINC000995579879	659904725	/nfs/dbraw/zinc/90/47/25/659904725.db2.gz	JWFVAKCYCRUCTP-IUCAKERBSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
C=CCCS(=O)(=O)N1CCCN(CC(=O)[O-])CC1	ZINC000710562849	790740062	/nfs/dbraw/zinc/74/00/62/790740062.db2.gz	ZRMUQSONWTZXEF-UHFFFAOYSA-N	-1	1	276.358	-0.015	20	30		CBEDMM
C#CCN1C[C@@H](NC(=O)c2ncccc2[O-])[C@H](OC)C1	ZINC001081578714	806103788	/nfs/dbraw/zinc/10/37/88/806103788.db2.gz	SENKVMCHGHEYMZ-ZYHUDNBSSA-N	-1	1	275.308	-0.151	20	30		CBEDMM
C#CCN1C[C@H]2OCCN(C(=O)c3ncccc3[O-])[C@H]2C1	ZINC001083059196	806219625	/nfs/dbraw/zinc/21/96/25/806219625.db2.gz	SVCFURLIOZUBAL-WCQYABFASA-N	-1	1	287.319	-0.054	20	30		CBEDMM
C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001027999736	799101733	/nfs/dbraw/zinc/10/17/33/799101733.db2.gz	OOMMXKJDKDRDIT-MRVPVSSYSA-N	-1	1	279.300	-0.337	20	30		CBEDMM
N#CCN1CC(NC(=O)c2cnc(C3CC3)[n-]c2=O)C1	ZINC001031060381	799434444	/nfs/dbraw/zinc/43/44/44/799434444.db2.gz	CVHANDPWGKLMPN-UHFFFAOYSA-N	-1	1	273.296	-0.003	20	30		CBEDMM
C[C@H](C#N)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1nc(=O)n(C)[n-]1	ZINC001032318902	799611664	/nfs/dbraw/zinc/61/16/64/799611664.db2.gz	BZWLQIOPDLEEHN-UTLUCORTSA-N	-1	1	290.327	-0.947	20	30		CBEDMM
C=CCCO[C@H](C)C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001124488743	813445675	/nfs/dbraw/zinc/44/56/75/813445675.db2.gz	SVOKTUQMLMNKON-SECBINFHSA-N	-1	1	283.332	-0.303	20	30		CBEDMM
CC(C)C[C@H](O)C(=O)N([O-])C(=N)c1nonc1N	ZINC001144165742	814774247	/nfs/dbraw/zinc/77/42/47/814774247.db2.gz	WRBSTRYGFWEWGL-YFKPBYRVSA-N	-1	1	257.250	-0.398	20	30		CBEDMM
N#CCOc1ccccc1C(=O)NN1CC(=O)[N-]C1=O	ZINC001322039197	803852976	/nfs/dbraw/zinc/85/29/76/803852976.db2.gz	HQBSYXAYUWMCNH-UHFFFAOYSA-N	-1	1	274.236	-0.214	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)N(CC#N)CC#N)o1	ZINC001322221951	803875844	/nfs/dbraw/zinc/87/58/44/803875844.db2.gz	LERQQLUDRCVBTC-UHFFFAOYSA-N	-1	1	282.281	-0.323	20	30		CBEDMM
C#Cc1cccc(NC(=O)C(=O)NN2CC(=O)[N-]C2=O)c1	ZINC001323712484	804061060	/nfs/dbraw/zinc/06/10/60/804061060.db2.gz	PZYQMSBNWICUNC-UHFFFAOYSA-N	-1	1	286.247	-0.811	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnc2n[nH]cc2c1	ZINC001150477968	815031942	/nfs/dbraw/zinc/03/19/42/815031942.db2.gz	OOWOROXSIFIUQZ-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc2nncn2c1	ZINC001151662152	815084327	/nfs/dbraw/zinc/08/43/27/815084327.db2.gz	SOFBXLGLTOCQFO-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1n[nH]c2c1COCC2	ZINC001151994630	815099938	/nfs/dbraw/zinc/09/99/38/815099938.db2.gz	DEFAEKZQIPOAGI-UHFFFAOYSA-N	-1	1	293.243	-0.695	20	30		CBEDMM
C=CC[C@H](CO)CNC(=O)CCCc1nn[n-]n1	ZINC001152929081	815142517	/nfs/dbraw/zinc/14/25/17/815142517.db2.gz	BNECSTXUAGGBPK-VIFPVBQESA-N	-1	1	253.306	-0.177	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc2cncnc2[nH]1	ZINC001152986792	815144053	/nfs/dbraw/zinc/14/40/53/815144053.db2.gz	ZUAPSOMUPBPUFO-UHFFFAOYSA-N	-1	1	288.227	-0.268	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc2nc[nH]c2n1	ZINC001153782300	815176655	/nfs/dbraw/zinc/17/66/55/815176655.db2.gz	LJUZYSYPFMYOAL-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
N#C[C@@H](NC(=O)c1[n-][nH]c2cc(=O)ccc1-2)C(N)=O	ZINC001155273070	815274878	/nfs/dbraw/zinc/27/48/78/815274878.db2.gz	HHTCZXUCUZZHSI-MRVPVSSYSA-N	-1	1	259.225	-0.624	20	30		CBEDMM
C#CCN1CC[C@@H](NC(=O)c2ncccc2[O-])[C@H](O)C1	ZINC001090215570	810444584	/nfs/dbraw/zinc/44/45/84/810444584.db2.gz	HBVDGZNTDMMBSD-ZYHUDNBSSA-N	-1	1	275.308	-0.415	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@H]1C	ZINC001101823620	811130051	/nfs/dbraw/zinc/13/00/51/811130051.db2.gz	GOFKGETUYXBXSE-IVZWLZJFSA-N	-1	1	292.343	-0.146	20	30		CBEDMM
C[C@]1(C#N)CN(C(=O)CCn2cc[n-]c(=O)c2=O)CCO1	ZINC001157515667	815441357	/nfs/dbraw/zinc/44/13/57/815441357.db2.gz	NXVZDUGTCDFYAQ-ZDUSSCGKSA-N	-1	1	292.295	-0.932	20	30		CBEDMM
CC(C)C#CC(=O)N1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001112831090	811602140	/nfs/dbraw/zinc/60/21/40/811602140.db2.gz	QVZRQYJIRVIYEA-UHFFFAOYSA-N	-1	1	291.355	-0.588	20	30		CBEDMM
N#C[C@@]1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCSC1	ZINC001116055036	812217041	/nfs/dbraw/zinc/21/70/41/812217041.db2.gz	KCWBGMQCZCQGKI-LBPRGKRZSA-N	-1	1	294.336	-0.558	20	30		CBEDMM
C[C@H](CC#N)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001117433885	812402810	/nfs/dbraw/zinc/40/28/10/812402810.db2.gz	LYWDOHRIWLGAFH-MRVPVSSYSA-N	-1	1	286.295	-0.301	20	30		CBEDMM
C#C[C@@H](C)N(C)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001117438737	812404300	/nfs/dbraw/zinc/40/43/00/812404300.db2.gz	QCWJXYPJSPVGLY-SECBINFHSA-N	-1	1	285.307	-0.240	20	30		CBEDMM
CNS(=O)(=O)c1ccc([O-])c(NC(=O)C#CCOC)c1	ZINC001118706231	812605303	/nfs/dbraw/zinc/60/53/03/812605303.db2.gz	JMNQCHSJMBGMKZ-UHFFFAOYSA-N	-1	1	298.320	-0.111	20	30		CBEDMM
C#C[C@@H]1CCCN(Cc2cc(=O)n3[n-]c(N)nc3n2)C1	ZINC001118804640	812631810	/nfs/dbraw/zinc/63/18/10/812631810.db2.gz	DEUMEXIQEQEUDO-SECBINFHSA-N	-1	1	272.312	-0.155	20	30		CBEDMM
N#CC1(CNC(=O)CCc2nn[n-]n2)CCOCC1	ZINC001159206898	815563334	/nfs/dbraw/zinc/56/33/34/815563334.db2.gz	CBBABBMMBFEMSC-UHFFFAOYSA-N	-1	1	264.289	-0.431	20	30		CBEDMM
C#CCCN1CCN(c2[n-]c(=O)n(C)c(=O)c2C#N)CC1	ZINC001120890967	813026906	/nfs/dbraw/zinc/02/69/06/813026906.db2.gz	ZYEMEGAMGSCQSY-UHFFFAOYSA-N	-1	1	287.323	-0.909	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001126366267	813641095	/nfs/dbraw/zinc/64/10/95/813641095.db2.gz	UAGIIZFBQBXWSA-NSHDSACASA-N	-1	1	269.305	-0.957	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001134053470	814346340	/nfs/dbraw/zinc/34/63/40/814346340.db2.gz	WJKVQFZRSMVIBP-BDAKNGLRSA-N	-1	1	281.316	-0.693	20	30		CBEDMM
N#Cc1ccc(NC(=O)CN2CC(=O)NC2=O)c([O-])c1	ZINC001142091337	814685666	/nfs/dbraw/zinc/68/56/66/814685666.db2.gz	OMUYXLTYCHEOOT-UHFFFAOYSA-N	-1	1	274.236	-0.246	20	30		CBEDMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N[C@H]1CCCN(O)C1=O	ZINC001159642182	815582435	/nfs/dbraw/zinc/58/24/35/815582435.db2.gz	UXKVPYIRUPSSMF-LURJTMIESA-N	-1	1	298.324	-0.111	20	30		CBEDMM
CN(C)C(=O)C(=O)N([O-])C(=N)c1ccccc1N	ZINC001143277288	814767747	/nfs/dbraw/zinc/76/77/47/814767747.db2.gz	ISBKYAOVNQPTAP-UHFFFAOYSA-N	-1	1	250.258	-0.100	20	30		CBEDMM
Cn1nccc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001147324195	814888695	/nfs/dbraw/zinc/88/86/95/814888695.db2.gz	VCABROGDFRSFND-UHFFFAOYSA-N	-1	1	251.206	-0.758	20	30		CBEDMM
N#CCc1cncc(Nc2c(O)[nH]c(=O)[n-]c2=S)n1	ZINC001160852729	815680055	/nfs/dbraw/zinc/68/00/55/815680055.db2.gz	FEZLGMOQQXRMSP-SSDOTTSWSA-N	-1	1	276.281	-0.510	20	30		CBEDMM
CCOC(=O)c1n[n-]c(CNC(=O)[C@H](C)C#N)n1	ZINC001161163337	815723281	/nfs/dbraw/zinc/72/32/81/815723281.db2.gz	DKUXRHZQLVVTTO-ZCFIWIBFSA-N	-1	1	251.246	-0.243	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@H](CO)[C@H](O)C2)cc1[O-]	ZINC001161335037	815742870	/nfs/dbraw/zinc/74/28/70/815742870.db2.gz	BYQQLEJTVPSVQD-ZYHUDNBSSA-N	-1	1	262.265	-0.311	20	30		CBEDMM
C#CCSCCNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001293737375	816525277	/nfs/dbraw/zinc/52/52/77/816525277.db2.gz	KKPUYGKTYKNFKX-UHFFFAOYSA-N	-1	1	283.309	-0.007	20	30		CBEDMM
C=CCOCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001296954250	816623039	/nfs/dbraw/zinc/62/30/39/816623039.db2.gz	QHBOOUSVLVTAJS-UHFFFAOYSA-N	-1	1	267.289	-0.788	20	30		CBEDMM
COc1cc(C(=O)NN2CC(=O)[N-]C2=O)ccc1C#N	ZINC001306327706	816790739	/nfs/dbraw/zinc/79/07/39/816790739.db2.gz	HTBVANRPMYHMPE-UHFFFAOYSA-N	-1	1	274.236	-0.237	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCc1cnoc1	ZINC001178400812	820580061	/nfs/dbraw/zinc/58/00/61/820580061.db2.gz	WQYKEQLFZDDUFI-UHFFFAOYSA-N	-1	1	266.217	-0.184	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	ZINC001179553420	820631284	/nfs/dbraw/zinc/63/12/84/820631284.db2.gz	CLUQGEHOQYDNIA-PBXRRBTRSA-N	-1	1	267.245	-0.238	20	30		CBEDMM
C[C@]1(C(=O)N([O-])C(=N)c2nonc2N)CCCO1	ZINC001180470156	820680445	/nfs/dbraw/zinc/68/04/45/820680445.db2.gz	OFTYQPSHCUANOX-SECBINFHSA-N	-1	1	255.234	-0.236	20	30		CBEDMM
CC(C)C#CC(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001182422795	820915703	/nfs/dbraw/zinc/91/57/03/820915703.db2.gz	AVECOJMAQSDLIN-SNVBAGLBSA-N	-1	1	277.328	-0.140	20	30		CBEDMM
COC(=O)CC(C)(C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001182609127	820929559	/nfs/dbraw/zinc/92/95/59/820929559.db2.gz	SSSKOVPKFPNELM-UHFFFAOYSA-N	-1	1	285.260	-0.216	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CCCF	ZINC001189934189	823791202	/nfs/dbraw/zinc/79/12/02/823791202.db2.gz	XETVHNIFNYHEPJ-SSDOTTSWSA-N	-1	1	252.267	-0.279	20	30		CBEDMM
CC[C@](C)(O)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001184255270	821064694	/nfs/dbraw/zinc/06/46/94/821064694.db2.gz	DBTJFQORWYZGEI-VIFPVBQESA-N	-1	1	257.250	-0.254	20	30		CBEDMM
COc1cc[nH]c(=O)c1C(=O)N([O-])C(=N)c1nonc1N	ZINC001185067523	821098193	/nfs/dbraw/zinc/09/81/93/821098193.db2.gz	HMBLPFWBHZELNU-UHFFFAOYSA-N	-1	1	294.227	-0.382	20	30		CBEDMM
CCOCCS(=O)(=O)[N-][C@@H](CS)C(=O)OCC	ZINC001187295402	822265543	/nfs/dbraw/zinc/26/55/43/822265543.db2.gz	GDNVDDZVKOAUSS-QMMMGPOBSA-N	-1	1	285.387	-0.196	20	30		CBEDMM
C#CCOCCC(=O)N[C@H](C)[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001282128675	828436010	/nfs/dbraw/zinc/43/60/10/828436010.db2.gz	NMVVCJDCCZBJJA-NXEZZACHSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
CCc1n[nH]cc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001190132354	823802876	/nfs/dbraw/zinc/80/28/76/823802876.db2.gz	RUKZDIAMBBHWHY-UHFFFAOYSA-N	-1	1	265.233	-0.206	20	30		CBEDMM
C#C[C@H](CC)NS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001189863142	823780597	/nfs/dbraw/zinc/78/05/97/823780597.db2.gz	CHJTVFDPPIQHMI-SSDOTTSWSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
C#C[C@H](CC)NS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001189863142	823780600	/nfs/dbraw/zinc/78/06/00/823780600.db2.gz	CHJTVFDPPIQHMI-SSDOTTSWSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
N#C[C@H](NC(=O)c1cnc(-c2ccccc2)[n-]c1=O)C(N)=O	ZINC001190268257	823809930	/nfs/dbraw/zinc/80/99/30/823809930.db2.gz	VAFDWZFNWHSBDM-JTQLQIEISA-N	-1	1	297.274	-0.044	20	30		CBEDMM
CC#CCN(C)[C@H]1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001191162610	823878862	/nfs/dbraw/zinc/87/88/62/823878862.db2.gz	OEUODGCTTJYZBF-VIFPVBQESA-N	-1	1	291.311	-0.548	20	30		CBEDMM
C#CCCCC(=O)N(C)C[C@@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001284404965	828591149	/nfs/dbraw/zinc/59/11/49/828591149.db2.gz	YXRYOWIPLITSMA-JTQLQIEISA-N	-1	1	295.343	-0.777	20	30		CBEDMM
CCOC(=O)[C@H](CS)[N-]S(=O)(=O)CC#N	ZINC001192988791	823996803	/nfs/dbraw/zinc/99/68/03/823996803.db2.gz	PHSWDXCIMAXHIP-LURJTMIESA-N	-1	1	252.317	-0.709	20	30		CBEDMM
COC(=O)c1cc([N-]S(=O)(=O)[C@@H](C)C#N)n(C)n1	ZINC001193106130	824003993	/nfs/dbraw/zinc/00/39/93/824003993.db2.gz	CJLPOMRXMPXGNR-LURJTMIESA-N	-1	1	272.286	-0.140	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC001193287471	824017633	/nfs/dbraw/zinc/01/76/33/824017633.db2.gz	CASAFOARADINES-BDAKNGLRSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
Cn1c(C(=O)N([O-])C(=N)c2nonc2N)c[nH]c1=S	ZINC001194240281	824065065	/nfs/dbraw/zinc/06/50/65/824065065.db2.gz	KHEPWBJDQXIDMO-UHFFFAOYSA-N	-1	1	283.273	-0.469	20	30		CBEDMM
Cc1ccc(O)c(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001195319198	824111734	/nfs/dbraw/zinc/11/17/34/824111734.db2.gz	PRGJINIDAVPTQT-UHFFFAOYSA-N	-1	1	278.228	-0.082	20	30		CBEDMM
COC(=O)[C@H](CS)[N-]S(=O)(=O)Cc1ccccn1	ZINC001197838518	824204301	/nfs/dbraw/zinc/20/43/01/824204301.db2.gz	OELWOPCYBXTXHQ-VIFPVBQESA-N	-1	1	290.366	-0.028	20	30		CBEDMM
CN(C)c1cccc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001199786026	824288197	/nfs/dbraw/zinc/28/81/97/824288197.db2.gz	ONIDNEZVDJGPQD-UHFFFAOYSA-N	-1	1	291.271	-0.030	20	30		CBEDMM
Cc1nc(Cl)sc1S(=O)(=O)[N-][C@H](C#N)C(N)=O	ZINC001201763628	824336533	/nfs/dbraw/zinc/33/65/33/824336533.db2.gz	CFJRATKGPCMTKX-SCSAIBSYSA-N	-1	1	294.745	-0.239	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@@H]1CCO[C@H]1C)C(=O)OC	ZINC001212123623	824501384	/nfs/dbraw/zinc/50/13/84/824501384.db2.gz	RTNXWXJNDNHEQW-LPEHRKFASA-N	-1	1	275.326	-0.352	20	30		CBEDMM
CN1CCO[C@H](COc2nccc(/C=N/[O-])n2)C1=O	ZINC001226257424	825274175	/nfs/dbraw/zinc/27/41/75/825274175.db2.gz	ZUXGLMXMXQOFKI-UWZPUTRXSA-N	-1	1	266.257	-0.479	20	30		CBEDMM
N#CCCN1CC(Oc2nc3c([n-]2)[nH]c(=O)[nH]c3=O)C1	ZINC001227429822	825301972	/nfs/dbraw/zinc/30/19/72/825301972.db2.gz	GBDCYCBDZOJTOK-UHFFFAOYSA-N	-1	1	276.256	-0.259	20	30		CBEDMM
C#C[C@@H](Oc1nc(C(=O)OC)n[n-]1)C(=O)OCC	ZINC001228311215	825315616	/nfs/dbraw/zinc/31/56/16/825315616.db2.gz	KOAUNHSLLFWURN-ZCFIWIBFSA-N	-1	1	253.214	-0.465	20	30		CBEDMM
C#C[C@@H](Oc1n[n-]c(C(=O)OC)n1)C(=O)OCC	ZINC001228311215	825315624	/nfs/dbraw/zinc/31/56/24/825315624.db2.gz	KOAUNHSLLFWURN-ZCFIWIBFSA-N	-1	1	253.214	-0.465	20	30		CBEDMM
N#CCN1CC[C@H](Oc2c(=O)[n-]cnc2C(N)=O)C1	ZINC001234467671	825468670	/nfs/dbraw/zinc/46/86/70/825468670.db2.gz	NDAWUOXLNKOELD-ZETCQYMHSA-N	-1	1	263.257	-0.742	20	30		CBEDMM
CC[C@H](C#CC(=O)OC)Oc1c(=O)[n-]cnc1C(N)=O	ZINC001234472151	825469223	/nfs/dbraw/zinc/46/92/23/825469223.db2.gz	LMAPLDZJDMLYOU-SSDOTTSWSA-N	-1	1	279.252	-0.385	20	30		CBEDMM
C=C[C@@H](Oc1c(C(N)=O)nc(C)[n-]c1=O)C(=O)OC	ZINC001234478218	825470664	/nfs/dbraw/zinc/47/06/64/825470664.db2.gz	QGECGBGCYSEXME-ZCFIWIBFSA-N	-1	1	267.241	-0.304	20	30		CBEDMM
C=CCOC[C@H](O)CNc1[n-]c(=O)nc2nc[nH]c21	ZINC001252493320	825873221	/nfs/dbraw/zinc/87/32/21/825873221.db2.gz	PPVFEDZLBRDULN-SSDOTTSWSA-N	-1	1	265.273	-0.015	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)c1cc(F)c(F)cc1F)C(N)=O	ZINC001259043052	826089654	/nfs/dbraw/zinc/08/96/54/826089654.db2.gz	CCBWUBUIXMXXEJ-ZETCQYMHSA-N	-1	1	293.226	-0.240	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)c1cc(F)c(F)cc1F)C(N)=O	ZINC001259043048	826090237	/nfs/dbraw/zinc/09/02/37/826090237.db2.gz	CCBWUBUIXMXXEJ-SSDOTTSWSA-N	-1	1	293.226	-0.240	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CCOC	ZINC001259975234	826117838	/nfs/dbraw/zinc/11/78/38/826117838.db2.gz	HYLPJIRFEJJQRX-ZETCQYMHSA-N	-1	1	250.276	-0.993	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CCN([C@@H](C)CC(=O)[O-])CC1	ZINC001262178266	826650630	/nfs/dbraw/zinc/65/06/30/826650630.db2.gz	WISXVTRTMWKDTL-VHSXEESVSA-N	-1	1	256.302	-0.459	20	30		CBEDMM
C=CCOCC(=O)NC[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001265759567	826915190	/nfs/dbraw/zinc/91/51/90/826915190.db2.gz	XWNPQZIAEQDPGW-QMMMGPOBSA-N	-1	1	269.305	-0.693	20	30		CBEDMM
C=CCN(C)CCNC(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC001267222991	827130928	/nfs/dbraw/zinc/13/09/28/827130928.db2.gz	CUFFQXSQBSXZRX-UHFFFAOYSA-N	-1	1	290.327	-0.695	20	30		CBEDMM
CN(CCNCc1n[nH]c(=O)[n-]1)C(=O)c1ccc(C#N)[nH]1	ZINC001267364679	827159455	/nfs/dbraw/zinc/15/94/55/827159455.db2.gz	RTZZNXKPLWJGJK-UHFFFAOYSA-N	-1	1	289.299	-0.428	20	30		CBEDMM
COCC#CCN1CC(NC(=O)c2ncccc2[O-])C1	ZINC001267643364	827188648	/nfs/dbraw/zinc/18/86/48/827188648.db2.gz	PMLUIAVGKALFRU-UHFFFAOYSA-N	-1	1	275.308	-0.149	20	30		CBEDMM
C=CCCOCC(=O)NC1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001267672244	827194800	/nfs/dbraw/zinc/19/48/00/827194800.db2.gz	SKUAFPMUEJCVEK-UHFFFAOYSA-N	-1	1	295.343	-0.999	20	30		CBEDMM
C=CCN1CC[C@]2(CCCN2C(=O)Cc2nn[n-]n2)C1=O	ZINC001269576135	827519803	/nfs/dbraw/zinc/51/98/03/827519803.db2.gz	GBZNYYDIKVWFGH-CYBMUJFWSA-N	-1	1	290.327	-0.478	20	30		CBEDMM
C[C@H](CNCc1n[nH]c(=O)[n-]1)N(C)C(=O)CSCC#N	ZINC001270894146	827605118	/nfs/dbraw/zinc/60/51/18/827605118.db2.gz	AERZPADHUNBHNP-MRVPVSSYSA-N	-1	1	298.372	-0.296	20	30		CBEDMM
C#CCN1C(=O)COCC12CN(Cc1ncccc1[O-])C2	ZINC001273325639	827889140	/nfs/dbraw/zinc/88/91/40/827889140.db2.gz	OSZVEFJFDNELEY-UHFFFAOYSA-N	-1	1	287.319	-0.166	20	30		CBEDMM
C=CCOCC(=O)N1CCC[C@H]1CNCc1n[nH]c(=O)[n-]1	ZINC001277822868	828212091	/nfs/dbraw/zinc/21/20/91/828212091.db2.gz	GPZYDXKCXDKBDM-JTQLQIEISA-N	-1	1	295.343	-0.207	20	30		CBEDMM
C[C@@H](CN(C)C(=O)CSCC#N)NCc1n[nH]c(=O)[n-]1	ZINC001331385728	886786086	/nfs/dbraw/zinc/78/60/86/886786086.db2.gz	GIRBZBCQBKVXME-QMMMGPOBSA-N	-1	1	298.372	-0.296	20	30		CBEDMM
C#CCC1(NC(=O)CCc2nn[n-]n2)CCOCC1	ZINC001333599590	887710175	/nfs/dbraw/zinc/71/01/75/887710175.db2.gz	XIOLZEUSWYSEHL-UHFFFAOYSA-N	-1	1	263.301	-0.179	20	30		CBEDMM
CCN1CCN(c2[n-]c(=O)n(C)c(=O)c2C#N)CC1	ZINC001336439852	888764202	/nfs/dbraw/zinc/76/42/02/888764202.db2.gz	WIXXLRHCADHJOS-UHFFFAOYSA-N	-1	1	263.301	-0.913	20	30		CBEDMM
C=CCOCC(=O)NCC1(NCc2n[nH]c(=O)[n-]2)CCC1	ZINC001326800246	885153709	/nfs/dbraw/zinc/15/37/09/885153709.db2.gz	ZWRXGXVGDQRMNP-UHFFFAOYSA-N	-1	1	295.343	-0.159	20	30		CBEDMM
CC(C)(C)n1nnc(C=Nn2c(=O)cn[n-]c2=S)n1	ZINC001330649788	886518097	/nfs/dbraw/zinc/51/80/97/886518097.db2.gz	YJWAKFKJHMYPBO-UHFFFAOYSA-N	-1	1	280.317	-0.449	20	30		CBEDMM
C=C[C@@H](COC)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC001331934502	887051341	/nfs/dbraw/zinc/05/13/41/887051341.db2.gz	JHESYGGBGASNHI-ZETCQYMHSA-N	-1	1	256.349	-0.251	20	30		CBEDMM
C=CCn1cc(C(=O)N(C)C[C@@H](C)c2nn[n-]n2)nn1	ZINC001332484092	887313851	/nfs/dbraw/zinc/31/38/51/887313851.db2.gz	HRMCSIOBNICVAC-MRVPVSSYSA-N	-1	1	276.304	-0.147	20	30		CBEDMM
C=CCOC[C@H](NC(=O)c1cnncc1[O-])C(=O)OC	ZINC001448500522	913310234	/nfs/dbraw/zinc/31/02/34/913310234.db2.gz	XMUDGQUKMNLNAI-VIFPVBQESA-N	-1	1	281.268	-0.344	20	30		CBEDMM
C#CCCN(CCOC)c1nnc(-c2nnn[n-]2)n1C	ZINC001339441917	889277727	/nfs/dbraw/zinc/27/77/27/889277727.db2.gz	ZUXWIVDNRPEWQN-UHFFFAOYSA-N	-1	1	276.304	-0.529	20	30		CBEDMM
C#CCCN(CCOC)c1nnc(-c2nn[n-]n2)n1C	ZINC001339441917	889277738	/nfs/dbraw/zinc/27/77/38/889277738.db2.gz	ZUXWIVDNRPEWQN-UHFFFAOYSA-N	-1	1	276.304	-0.529	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nnn[n-]2)n1C[C@H]1CCCO1	ZINC001343047908	889861711	/nfs/dbraw/zinc/86/17/11/889861711.db2.gz	HKZRKKDTBFBOGV-SECBINFHSA-N	-1	1	288.315	-0.293	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nn[n-]n2)n1C[C@H]1CCCO1	ZINC001343047908	889861716	/nfs/dbraw/zinc/86/17/16/889861716.db2.gz	HKZRKKDTBFBOGV-SECBINFHSA-N	-1	1	288.315	-0.293	20	30		CBEDMM
C=CC1CCN(C(=O)[C@@]2(C(=O)[O-])CNCCO2)CC1	ZINC001343256759	889882263	/nfs/dbraw/zinc/88/22/63/889882263.db2.gz	HRKJHHBLGVXFNV-CYBMUJFWSA-N	-1	1	268.313	-0.146	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)NCCNC(=O)c1ncccc1[O-]	ZINC001348838657	890712812	/nfs/dbraw/zinc/71/28/12/890712812.db2.gz	IDEJHVCSIRRXHY-CQSZACIVSA-N	-1	1	293.323	-0.040	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)NCCNC(=O)c1ncccc1[O-]	ZINC001348838655	890714464	/nfs/dbraw/zinc/71/44/64/890714464.db2.gz	IDEJHVCSIRRXHY-AWEZNQCLSA-N	-1	1	293.323	-0.040	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(-c2nnn[n-]2)n1C	ZINC001350430580	890985251	/nfs/dbraw/zinc/98/52/51/890985251.db2.gz	LXTFJVOWABLVQB-UHFFFAOYSA-N	-1	1	256.273	-0.542	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(-c2nn[n-]n2)n1C	ZINC001350430580	890985259	/nfs/dbraw/zinc/98/52/59/890985259.db2.gz	LXTFJVOWABLVQB-UHFFFAOYSA-N	-1	1	256.273	-0.542	20	30		CBEDMM
CON=CC(=O)N1CCC[C@H](Cc2nn[n-]n2)C1	ZINC001350429683	890985278	/nfs/dbraw/zinc/98/52/78/890985278.db2.gz	RYVGTVJZIWKDOS-MRVPVSSYSA-N	-1	1	252.278	-0.387	20	30		CBEDMM
CON=CC(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1	ZINC001350429684	890986247	/nfs/dbraw/zinc/98/62/47/890986247.db2.gz	RYVGTVJZIWKDOS-QMMMGPOBSA-N	-1	1	252.278	-0.387	20	30		CBEDMM
N#C[C@@]1(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CCCOC1	ZINC001362243201	892530970	/nfs/dbraw/zinc/53/09/70/892530970.db2.gz	BQCGZOFBJNZOBT-SKDRFNHKSA-N	-1	1	292.299	-0.580	20	30		CBEDMM
COC(=O)C1(C#N)CCN(C(=O)CCc2nn[n-]n2)CC1	ZINC001362535210	892765683	/nfs/dbraw/zinc/76/56/83/892765683.db2.gz	LRQOWTCWTKPTAY-UHFFFAOYSA-N	-1	1	292.299	-0.562	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@@H](C(N)=O)c2ccccn2)CC1	ZINC001363984437	894130474	/nfs/dbraw/zinc/13/04/74/894130474.db2.gz	IIOMQWMCCHBSAB-SNVBAGLBSA-N	-1	1	294.336	-0.169	20	30		CBEDMM
CNC(=O)C[C@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001364011841	894147446	/nfs/dbraw/zinc/14/74/46/894147446.db2.gz	RGTQBJMCNGGWSH-ZETCQYMHSA-N	-1	1	271.298	-0.046	20	30		CBEDMM
Cn1cc(S(=O)(=O)[N-][C@@H]2CC[C@H](C#N)C2)c(=O)[nH]c1=O	ZINC001365431160	894962009	/nfs/dbraw/zinc/96/20/09/894962009.db2.gz	DOIFOVCELOKZMX-JGVFFNPUSA-N	-1	1	298.324	-0.544	20	30		CBEDMM
N#Cc1nc(NC(=O)C=CCn2cncn2)[n-]c1C#N	ZINC001452534475	914000018	/nfs/dbraw/zinc/00/00/18/914000018.db2.gz	QQCFIJDLFGPBMF-OWOJBTEDSA-N	-1	1	268.240	-0.061	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N[C@H](COC)c1nn[n-]n1	ZINC001455731772	914401128	/nfs/dbraw/zinc/40/11/28/914401128.db2.gz	ZNXWCKROSFQGKH-GMSGAONNSA-N	-1	1	255.278	-0.670	20	30		CBEDMM
N#Cc1ccc(CC(=O)NN2CC(=O)[N-]C2=O)cn1	ZINC001457524896	914564603	/nfs/dbraw/zinc/56/46/03/914564603.db2.gz	BRYGCIVQWXFVHM-UHFFFAOYSA-N	-1	1	259.225	-0.921	20	30		CBEDMM
Cn1c(C#N)ccc1C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001412525534	904607323	/nfs/dbraw/zinc/60/73/23/904607323.db2.gz	JSQQQYMGNHHICS-JTQLQIEISA-N	-1	1	287.283	-0.376	20	30		CBEDMM
COC[C@@H](NC(=O)c1ccc(C#N)n1C)c1nn[n-]n1	ZINC001412615687	904642057	/nfs/dbraw/zinc/64/20/57/904642057.db2.gz	XLPJKBZQYXWVSJ-MRVPVSSYSA-N	-1	1	275.272	-0.473	20	30		CBEDMM
N#Cc1c[nH]c(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)c1	ZINC001412893271	904787481	/nfs/dbraw/zinc/78/74/81/904787481.db2.gz	AXOSEXFYTCPKPL-UHFFFAOYSA-N	-1	1	287.283	-0.477	20	30		CBEDMM
CC[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)NC	ZINC001414293652	905389675	/nfs/dbraw/zinc/38/96/75/905389675.db2.gz	JTSQLXZDQJRLBD-QMMMGPOBSA-N	-1	1	271.298	-0.046	20	30		CBEDMM
CCN1CC[C@H]1CNC(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001419067927	906589102	/nfs/dbraw/zinc/58/91/02/906589102.db2.gz	QLGBJGOEOAMFFQ-JTQLQIEISA-N	-1	1	291.311	-0.969	20	30		CBEDMM
CC(C)c1nc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001421126695	907439879	/nfs/dbraw/zinc/43/98/79/907439879.db2.gz	VYIOZWLQWYPMHY-UHFFFAOYSA-N	-1	1	289.299	-0.201	20	30		CBEDMM
CC[C@H](C#N)C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001470935701	915539863	/nfs/dbraw/zinc/53/98/63/915539863.db2.gz	REXBYYJMXWHALD-SFYZADRCSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
COC[C@H](NC(=O)c1coc(C#N)c1)c1nn[n-]n1	ZINC001471846456	915651733	/nfs/dbraw/zinc/65/17/33/915651733.db2.gz	VHPXZXJRORPTLS-QMMMGPOBSA-N	-1	1	262.229	-0.218	20	30		CBEDMM
Cc1nc([C@@H](C)Nc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001472778134	915765005	/nfs/dbraw/zinc/76/50/05/915765005.db2.gz	XXYHHBNFYQHXET-RXMQYKEDSA-N	-1	1	275.272	-0.455	20	30		CBEDMM
N#C[C@H]1COCCN1Cc1nc2c(c(=O)[n-]1)COCC2	ZINC001473229258	915802152	/nfs/dbraw/zinc/80/21/52/915802152.db2.gz	PXSCJAOPBNOPHM-VIFPVBQESA-N	-1	1	276.296	-0.021	20	30		CBEDMM
C#CC(C)(C)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001474964274	915908639	/nfs/dbraw/zinc/90/86/39/915908639.db2.gz	HAWNAVSKCHYUIU-UHFFFAOYSA-N	-1	1	271.298	-0.824	20	30		CBEDMM
Cn1cc(S(=O)(=O)[N-]CC(C)(C)C#N)c(=O)[nH]c1=O	ZINC001475185942	915918350	/nfs/dbraw/zinc/91/83/50/915918350.db2.gz	SYFXFFCVEOGXGS-UHFFFAOYSA-N	-1	1	286.313	-0.686	20	30		CBEDMM
C=CC(C)(C)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001475769704	915956645	/nfs/dbraw/zinc/95/66/45/915956645.db2.gz	QDYGHYJRJISHID-UHFFFAOYSA-N	-1	1	273.314	-0.271	20	30		CBEDMM
C#CCN1CC[C@@H](NC(=O)CCCn2c(=O)[n-][nH]c2=O)C1	ZINC001490549835	918936703	/nfs/dbraw/zinc/93/67/03/918936703.db2.gz	KNHVTYFBZLSTHD-SNVBAGLBSA-N	-1	1	293.327	-0.707	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N(CC)CCNCc1n[nH]c(=O)[n-]1	ZINC001497394393	920301798	/nfs/dbraw/zinc/30/17/98/920301798.db2.gz	OQOWPLKAJVWDOR-SNVBAGLBSA-N	-1	1	295.343	-0.513	20	30		CBEDMM
N#CCN1CC(O)(CNC(=O)c2ncccc2[O-])C1	ZINC001500821000	920896747	/nfs/dbraw/zinc/89/67/47/920896747.db2.gz	GPQOXBZDJUWFJT-UHFFFAOYSA-N	-1	1	262.269	-0.913	20	30		CBEDMM
C=CCOCC(=O)Nc1nc2nc(C)cc(=O)n2[n-]1	ZINC001534780846	923161463	/nfs/dbraw/zinc/16/14/63/923161463.db2.gz	SVIXYLBEDNEXTI-UHFFFAOYSA-N	-1	1	263.257	-0.133	20	30		CBEDMM
O=C(N[C@@H]1CCN(O)C1=O)C(=O)c1ccc([O-])cc1	ZINC001556750181	924082435	/nfs/dbraw/zinc/08/24/35/924082435.db2.gz	BPOYODILGOLJLG-SECBINFHSA-N	-1	1	264.237	-0.319	20	30		CBEDMM
C[C@]1(C#N)CN(C(=O)CCCc2nn[n-]n2)CCO1	ZINC001558602586	924188528	/nfs/dbraw/zinc/18/85/28/924188528.db2.gz	VYHGISQZZDDXNY-NSHDSACASA-N	-1	1	264.289	-0.337	20	30		CBEDMM
C=CCCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000274872900	352547269	/nfs/dbraw/zinc/54/72/69/352547269.db2.gz	AXGJDLSYXCDBST-VIFPVBQESA-N	-1	1	273.314	-0.099	20	30		CBEDMM
CCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286726358	352648555	/nfs/dbraw/zinc/64/85/55/352648555.db2.gz	SRUOXYSTNIBZFL-SSDOTTSWSA-N	-1	1	271.298	-0.046	20	30		CBEDMM
COC[C@@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287263007	352654530	/nfs/dbraw/zinc/65/45/30/352654530.db2.gz	HWHWPZPYZLETII-SSDOTTSWSA-N	-1	1	260.271	-0.563	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CC(C(N)=O)=NO2)o1	ZINC000287373094	352655833	/nfs/dbraw/zinc/65/58/33/352655833.db2.gz	NCCFNGWNJWSBRY-ZETCQYMHSA-N	-1	1	298.280	-0.940	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCCOCCO)o1	ZINC000287627051	352658545	/nfs/dbraw/zinc/65/85/45/352658545.db2.gz	BCSSEOSRVPIELF-UHFFFAOYSA-N	-1	1	274.298	-0.171	20	30		CBEDMM
C[C@@H](CS(C)(=O)=O)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287896101	352661703	/nfs/dbraw/zinc/66/17/03/352661703.db2.gz	RXWVRVWYHCPSGL-ZETCQYMHSA-N	-1	1	292.338	-0.137	20	30		CBEDMM
CNC(=O)[C@H]1CN(C(=O)c2ccc(C#N)c([O-])c2)CCO1	ZINC000331263997	352898463	/nfs/dbraw/zinc/89/84/63/352898463.db2.gz	GCRKRVSKAAYCAH-GFCCVEGCSA-N	-1	1	289.291	-0.149	20	30		CBEDMM
C=CC[C@H](CO)CNC(=O)CNC(=O)c1ncccc1[O-]	ZINC000342214539	353220861	/nfs/dbraw/zinc/22/08/61/353220861.db2.gz	RUIJURSYAULULX-JTQLQIEISA-N	-1	1	293.323	-0.182	20	30		CBEDMM
Cn1ncc2c1[n-]cc(C(=O)NCC(=O)NCC#N)c2=O	ZINC000344168207	353303673	/nfs/dbraw/zinc/30/36/73/353303673.db2.gz	FQDCCUKMRGGERZ-UHFFFAOYSA-N	-1	1	288.267	-0.957	20	30		CBEDMM
C=C[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC000349784301	353463420	/nfs/dbraw/zinc/46/34/20/353463420.db2.gz	PMKQNGCXXQZRJU-QMMMGPOBSA-N	-1	1	275.282	-0.109	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CC(O)(CC#N)C2)cc(=O)[n-]1	ZINC000356576286	353598675	/nfs/dbraw/zinc/59/86/75/353598675.db2.gz	KSZJRZXUTSBVMS-UHFFFAOYSA-N	-1	1	277.284	-0.651	20	30		CBEDMM
C=C[C@@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000356856844	353599682	/nfs/dbraw/zinc/59/96/82/353599682.db2.gz	QHLUUPRDTVXIRV-ZETCQYMHSA-N	-1	1	253.214	-0.028	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCCNC2=O)o1	ZINC000408111936	353851830	/nfs/dbraw/zinc/85/18/30/353851830.db2.gz	GHJVAAYXODYWBY-QMMMGPOBSA-N	-1	1	269.282	-0.292	20	30		CBEDMM
CN(C)c1nc(C(=O)N[C@@]2(C#N)CCOC2)cc(=O)[n-]1	ZINC000434257972	354254332	/nfs/dbraw/zinc/25/43/32/354254332.db2.gz	BPSUDGGYRRKYKZ-GFCCVEGCSA-N	-1	1	277.284	-0.339	20	30		CBEDMM
Cn1[n-]c(CN2CCN(c3cccc(C#N)n3)CC2)nc1=O	ZINC000544881145	354643539	/nfs/dbraw/zinc/64/35/39/354643539.db2.gz	CRLBVKQZNPAPDX-UHFFFAOYSA-N	-1	1	299.338	-0.303	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CC[C@@](O)(C(N)=O)C2)c1	ZINC000586810665	355054440	/nfs/dbraw/zinc/05/44/40/355054440.db2.gz	LVYUWMGHHRDYBW-ZDUSSCGKSA-N	-1	1	275.264	-0.674	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCn2ccnn2)o1	ZINC000588125175	355056387	/nfs/dbraw/zinc/05/63/87/355056387.db2.gz	ZRDMPXLBXVUIDX-UHFFFAOYSA-N	-1	1	267.270	-0.279	20	30		CBEDMM
C[C@H](CNC(=O)c1cc([O-])cc(C#N)c1)S(N)(=O)=O	ZINC000589196798	355065524	/nfs/dbraw/zinc/06/55/24/355065524.db2.gz	HDYJQLRWIHXUTI-SSDOTTSWSA-N	-1	1	283.309	-0.329	20	30		CBEDMM
CNC(=O)[C@H]1CN(C(=O)c2cc([O-])cc(C#N)c2)CCO1	ZINC000589199648	355066539	/nfs/dbraw/zinc/06/65/39/355066539.db2.gz	KZWROTYWVGRGFM-GFCCVEGCSA-N	-1	1	289.291	-0.149	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCS(=O)(=O)C2)o1	ZINC000408114337	137758615	/nfs/dbraw/zinc/75/86/15/137758615.db2.gz	XLZDMPCVRORTIK-ZETCQYMHSA-N	-1	1	290.322	-0.383	20	30		CBEDMM
COC(=O)C[C@@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000599461491	355491865	/nfs/dbraw/zinc/49/18/65/355491865.db2.gz	HTJDRJYTMGEXQP-SSDOTTSWSA-N	-1	1	288.281	-0.646	20	30		CBEDMM
CS(=O)(=O)NC1CN(C(=O)c2ccc(C#N)c([O-])c2)C1	ZINC000600324732	355537357	/nfs/dbraw/zinc/53/73/57/355537357.db2.gz	GQLNQOMUORGCTR-UHFFFAOYSA-N	-1	1	295.320	-0.363	20	30		CBEDMM
COC(=O)C[C@H](O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000600460688	355550049	/nfs/dbraw/zinc/55/00/49/355550049.db2.gz	XKWHUIRVUGLBJE-JTQLQIEISA-N	-1	1	278.264	-0.082	20	30		CBEDMM
COC(=O)C[C@@H](O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000600460690	355550180	/nfs/dbraw/zinc/55/01/80/355550180.db2.gz	XKWHUIRVUGLBJE-SNVBAGLBSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
N#C[C@]1(F)CCN(C(=O)CCCc2nn[n-]n2)C1	ZINC000602139719	355633775	/nfs/dbraw/zinc/63/37/75/355633775.db2.gz	HZMIKBXWQYWWBR-SNVBAGLBSA-N	-1	1	252.253	-0.013	20	30		CBEDMM
Cc1c(C#N)cccc1NC(=O)C(=O)NCc1nn[n-]n1	ZINC000610904691	355789899	/nfs/dbraw/zinc/78/98/99/355789899.db2.gz	CSJKSFNAGPEBGJ-UHFFFAOYSA-N	-1	1	285.267	-0.365	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@H](C(=O)OC)[C@@H](C)O	ZINC000275760109	193121272	/nfs/dbraw/zinc/12/12/72/193121272.db2.gz	KIWNUGOWUMJSAE-SFYZADRCSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2COCCO2)o1	ZINC000330659096	203087336	/nfs/dbraw/zinc/08/73/36/203087336.db2.gz	ACXXARFPBCWYSZ-SECBINFHSA-N	-1	1	272.282	-0.155	20	30		CBEDMM
CCOC(=O)[C@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344717884	217288171	/nfs/dbraw/zinc/28/81/71/217288171.db2.gz	RZZWTNHJTAZSEG-QMMMGPOBSA-N	-1	1	288.281	-0.646	20	30		CBEDMM
C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)N(C)C	ZINC000344777394	217306220	/nfs/dbraw/zinc/30/62/20/217306220.db2.gz	UWDJHCLAHQRPRY-SSDOTTSWSA-N	-1	1	271.298	-0.094	20	30		CBEDMM
C[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)NCCF	ZINC000344822077	217322382	/nfs/dbraw/zinc/32/23/82/217322382.db2.gz	KBACPNZMMSEILA-ZETCQYMHSA-N	-1	1	289.288	-0.096	20	30		CBEDMM
C[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)NCCF	ZINC000344822076	217322210	/nfs/dbraw/zinc/32/22/10/217322210.db2.gz	KBACPNZMMSEILA-SSDOTTSWSA-N	-1	1	289.288	-0.096	20	30		CBEDMM
Cn1nnc(C[N-]S(=O)(=O)c2ccc(F)c(C#N)c2)n1	ZINC000362985720	373471535	/nfs/dbraw/zinc/47/15/35/373471535.db2.gz	FNITWSPSWJKZGL-UHFFFAOYSA-N	-1	1	296.287	-0.301	20	30		CBEDMM
N#Cc1ccc(C(=O)NC2(c3nn[n-]n3)CC2)nc1	ZINC000527310600	373913734	/nfs/dbraw/zinc/91/37/34/373913734.db2.gz	HFWSAXIYVZMFLD-UHFFFAOYSA-N	-1	1	255.241	-0.115	20	30		CBEDMM
C[C@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)S(C)(=O)=O	ZINC000561539766	374303408	/nfs/dbraw/zinc/30/34/08/374303408.db2.gz	PCNOOXINJHPILQ-SSDOTTSWSA-N	-1	1	292.338	-0.137	20	30		CBEDMM
C=CCNC(=O)CS(=O)(=O)c1n[n-]c(C2CC2)n1	ZINC000278697545	194110006	/nfs/dbraw/zinc/11/00/06/194110006.db2.gz	ZYXJVOIRPLDAMT-UHFFFAOYSA-N	-1	1	270.314	-0.242	20	30		CBEDMM
C[C@@H](CNC(=O)c1ccc(C#N)c([O-])c1)S(N)(=O)=O	ZINC000442681396	208358776	/nfs/dbraw/zinc/35/87/76/208358776.db2.gz	RDYOETCCPKVXGK-ZETCQYMHSA-N	-1	1	283.309	-0.329	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@H]2CCC(=O)NC2=O)cc1[O-]	ZINC000442671358	208359420	/nfs/dbraw/zinc/35/94/20/208359420.db2.gz	LXLDZGMMUTXCQX-VIFPVBQESA-N	-1	1	273.248	-0.201	20	30		CBEDMM
C=CCNC(=O)[C@H](C)[N@H+]1CCC[C@@H](c2nc(=O)[nH][nH]2)C1	ZINC000289435637	220303009	/nfs/dbraw/zinc/30/30/09/220303009.db2.gz	OBAKBDAIVLRZGK-VHSXEESVSA-N	-1	1	279.344	-0.032	20	30		CBEDMM
CS(=O)(=O)[N-]c1[nH]nc(N2CCOCC2)c1C#N	ZINC000518891592	265199588	/nfs/dbraw/zinc/19/95/88/265199588.db2.gz	FLEKWYFJFHPURG-UHFFFAOYSA-N	-1	1	271.302	-0.511	20	30		CBEDMM
O=C(C#Cc1ccc2c(c1)OCO2)Nc1nn[nH]n1	ZINC000119530371	582117483	/nfs/dbraw/zinc/11/74/83/582117483.db2.gz	QSFSEXJALYTKTP-UHFFFAOYSA-N	-1	1	257.209	-0.081	20	30		CBEDMM
O=C(C#Cc1ccc2c(c1)OCO2)Nc1nn[n-]n1	ZINC000119530371	582117484	/nfs/dbraw/zinc/11/74/84/582117484.db2.gz	QSFSEXJALYTKTP-UHFFFAOYSA-N	-1	1	257.209	-0.081	20	30		CBEDMM
C#CCOCCC(=O)NCCCc1nc(=O)[n-][nH]1	ZINC000132387172	582123959	/nfs/dbraw/zinc/12/39/59/582123959.db2.gz	DQGGEUORCSPZED-UHFFFAOYSA-N	-1	1	252.274	-0.813	20	30		CBEDMM
CCN(C[C@@H](C)C#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000727851383	582142475	/nfs/dbraw/zinc/14/24/75/582142475.db2.gz	GWZAFQNMESMTKT-JTQLQIEISA-N	-1	1	278.312	-0.065	20	30		CBEDMM
Cn1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cn1	ZINC000731157463	582152186	/nfs/dbraw/zinc/15/21/86/582152186.db2.gz	LNNVKSOASJFSCS-UHFFFAOYSA-N	-1	1	258.245	-0.389	20	30		CBEDMM
C#CCCNC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000733287093	582162278	/nfs/dbraw/zinc/16/22/78/582162278.db2.gz	DXQZFDYMQPLKPG-UHFFFAOYSA-N	-1	1	256.283	-0.059	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N(C)C[C@@H](C)c1nn[n-]n1	ZINC000735374536	582181288	/nfs/dbraw/zinc/18/12/88/582181288.db2.gz	JXMPLDZKKDFNTH-MNOVXSKESA-N	-1	1	276.344	-0.141	20	30		CBEDMM
CCn1cc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)cn1	ZINC000736719733	582218368	/nfs/dbraw/zinc/21/83/68/582218368.db2.gz	RIOQLCRSCNGCPK-UHFFFAOYSA-N	-1	1	298.270	-0.070	20	30		CBEDMM
N#C[C@H]1CN(c2cccc(-c3nnn[n-]3)n2)CCO1	ZINC000737684151	582246970	/nfs/dbraw/zinc/24/69/70/582246970.db2.gz	NHQPUSWBSIZIGF-QMMMGPOBSA-N	-1	1	257.257	-0.010	20	30		CBEDMM
N#C[C@H]1CN(c2cccc(-c3nn[n-]n3)n2)CCO1	ZINC000737684151	582246973	/nfs/dbraw/zinc/24/69/73/582246973.db2.gz	NHQPUSWBSIZIGF-QMMMGPOBSA-N	-1	1	257.257	-0.010	20	30		CBEDMM
C#CCSCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000739825396	582263506	/nfs/dbraw/zinc/26/35/06/582263506.db2.gz	LSZQQHRCTAVQDP-UHFFFAOYSA-N	-1	1	281.337	-0.591	20	30		CBEDMM
Cn1cncc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000755703401	582302196	/nfs/dbraw/zinc/30/21/96/582302196.db2.gz	IDKZXIFIYLIGKP-UHFFFAOYSA-N	-1	1	258.245	-0.389	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)CC1(C#N)CCCC1)C(N)=O	ZINC000759079687	582309465	/nfs/dbraw/zinc/30/94/65/582309465.db2.gz	QCVCNUWIKOPGCD-SECBINFHSA-N	-1	1	289.357	-0.510	20	30		CBEDMM
CN1CCC(=NN=C2[N-]S(=O)(=O)c3ccccc32)C1=O	ZINC000761781110	582316208	/nfs/dbraw/zinc/31/62/08/582316208.db2.gz	HLIZSXZZQSBSBA-UHFFFAOYSA-N	-1	1	292.320	-0.057	20	30		CBEDMM
CO[C@@]1(C)CC(N=NC2=NC(=O)C(=O)[N-]2)C1(C)C	ZINC000765595837	582328485	/nfs/dbraw/zinc/32/84/85/582328485.db2.gz	PTQUCXOMZQWKFN-NSHDSACASA-N	-1	1	252.274	-0.221	20	30		CBEDMM
C#C[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)[C@@H]1CCCO1	ZINC000772887928	582345741	/nfs/dbraw/zinc/34/57/41/582345741.db2.gz	XMYVCISWUVLRBJ-QWRGUYRKSA-N	-1	1	291.307	-0.776	20	30		CBEDMM
C#C[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)[C@H]1CCCO1	ZINC000772887921	582345755	/nfs/dbraw/zinc/34/57/55/582345755.db2.gz	XMYVCISWUVLRBJ-GHMZBOCLSA-N	-1	1	291.307	-0.776	20	30		CBEDMM
C=CCOCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000780752657	582364529	/nfs/dbraw/zinc/36/45/29/582364529.db2.gz	PEIIFUGKLJVEGW-UHFFFAOYSA-N	-1	1	267.285	-0.755	20	30		CBEDMM
N#C[C@]1(F)CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000786232421	582378282	/nfs/dbraw/zinc/37/82/82/582378282.db2.gz	GAHKMTXAFYTHIY-GFCCVEGCSA-N	-1	1	280.259	-0.609	20	30		CBEDMM
CC(=NNc1nc2[nH][n-]cc-2c(=O)n1)c1ncc[nH]1	ZINC000790161916	582390380	/nfs/dbraw/zinc/39/03/80/582390380.db2.gz	OFBRSQXBVAMZHT-UHFFFAOYSA-N	-1	1	258.245	-0.009	20	30		CBEDMM
C[C@H](OC(=O)c1cn[n-]n1)C(=O)NC1(C#N)CCC1	ZINC000805604962	582434483	/nfs/dbraw/zinc/43/44/83/582434483.db2.gz	SMTNNIZYRJCBIN-ZETCQYMHSA-N	-1	1	263.257	-0.088	20	30		CBEDMM
C#CCO[N-]C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O	ZINC000812783105	582452909	/nfs/dbraw/zinc/45/29/09/582452909.db2.gz	YPUVREUWOBEYCX-UHFFFAOYSA-N	-1	1	299.286	-0.061	20	30		CBEDMM
C=CCN(CCC#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000814134427	582455881	/nfs/dbraw/zinc/45/58/81/582455881.db2.gz	IPSFZCCSCNNSRZ-UHFFFAOYSA-N	-1	1	276.296	-0.145	20	30		CBEDMM
O=c1nc(NN=Cc2cncnc2)nc2[nH][n-]cc1-2	ZINC000814842492	582458339	/nfs/dbraw/zinc/45/83/39/582458339.db2.gz	AHECIRNUNJGXID-UHFFFAOYSA-N	-1	1	256.229	-0.332	20	30		CBEDMM
C[C@@H]1CN(c2nccnc2C#N)CCN1CC(=O)[O-]	ZINC000818113260	582500938	/nfs/dbraw/zinc/50/09/38/582500938.db2.gz	NTSKHWUCBOZKRL-SECBINFHSA-N	-1	1	261.285	-0.057	20	30		CBEDMM
C#CCN(CC#C)C(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000819697870	582538315	/nfs/dbraw/zinc/53/83/15/582538315.db2.gz	MTMOCIBJXYVMMK-UHFFFAOYSA-N	-1	1	266.264	-0.030	20	30		CBEDMM
C#CCN(CC#C)C(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000819697870	582538316	/nfs/dbraw/zinc/53/83/16/582538316.db2.gz	MTMOCIBJXYVMMK-UHFFFAOYSA-N	-1	1	266.264	-0.030	20	30		CBEDMM
C#CCC[NH+]1CCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1	ZINC000819697362	582538431	/nfs/dbraw/zinc/53/84/31/582538431.db2.gz	BTIRZNRUOPTAPD-UHFFFAOYSA-N	-1	1	299.338	-0.024	20	30		CBEDMM
C[C@@H](CN1CCN(C)CC1)NC(=O)[C@](C)(C#N)CC(=O)[O-]	ZINC000820095577	582551927	/nfs/dbraw/zinc/55/19/27/582551927.db2.gz	IOYYVSLMZMFWPK-FZMZJTMJSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
C[C@@H](NC(=O)[C@](C)(C#N)CC(=O)[O-])c1nnc[nH]1	ZINC000820113579	582552139	/nfs/dbraw/zinc/55/21/39/582552139.db2.gz	CMBDFGFRNFHYSB-LDWIPMOCSA-N	-1	1	251.246	-0.014	20	30		CBEDMM
CN(Cc1nnc[nH]1)C(=O)[C@](C)(C#N)CC(=O)[O-]	ZINC000820607774	582576317	/nfs/dbraw/zinc/57/63/17/582576317.db2.gz	VHZACLFXDLFZQR-JTQLQIEISA-N	-1	1	251.246	-0.232	20	30		CBEDMM
C#C[C@H](NC(=O)CCCc1nn[n-]n1)[C@H]1CCCO1	ZINC000822072139	582626446	/nfs/dbraw/zinc/62/64/46/582626446.db2.gz	DTEIIHFZPXVHMM-VHSXEESVSA-N	-1	1	263.301	-0.181	20	30		CBEDMM
NC(=O)c1ccc(N=NCc2ccc(-c3nnn[n-]3)o2)nn1	ZINC000822886055	582651606	/nfs/dbraw/zinc/65/16/06/582651606.db2.gz	ZZNLLVJJELIOQS-UHFFFAOYSA-N	-1	1	299.254	-0.205	20	30		CBEDMM
NC(=O)c1ccc(N=NCc2ccc(-c3nn[n-]n3)o2)nn1	ZINC000822886055	582651610	/nfs/dbraw/zinc/65/16/10/582651610.db2.gz	ZZNLLVJJELIOQS-UHFFFAOYSA-N	-1	1	299.254	-0.205	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000823919308	582682848	/nfs/dbraw/zinc/68/28/48/582682848.db2.gz	BTDACLHFUZGUGZ-UHFFFAOYSA-N	-1	1	287.283	-0.706	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000823919308	582682849	/nfs/dbraw/zinc/68/28/49/582682849.db2.gz	BTDACLHFUZGUGZ-UHFFFAOYSA-N	-1	1	287.283	-0.706	20	30		CBEDMM
CC[C@@H](C#N)NS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000825039304	582721325	/nfs/dbraw/zinc/72/13/25/582721325.db2.gz	PFNOAELVRSEVJN-ZETCQYMHSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
CC[C@@H](C#N)NS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000825039304	582721326	/nfs/dbraw/zinc/72/13/26/582721326.db2.gz	PFNOAELVRSEVJN-ZETCQYMHSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
C#CCO[N-]C(=O)[C@H]1CCC(=O)N(c2cnn(C)c2)C1	ZINC000825137255	582726245	/nfs/dbraw/zinc/72/62/45/582726245.db2.gz	KXFUXTOPGBDJBQ-JTQLQIEISA-N	-1	1	276.296	-0.156	20	30		CBEDMM
CN1C(=O)CN(N=Cc2ccc(-c3nnn[n-]3)o2)C1=O	ZINC000826010026	582754596	/nfs/dbraw/zinc/75/45/96/582754596.db2.gz	BBLIUAWHSGXMNR-UHFFFAOYSA-N	-1	1	275.228	-0.312	20	30		CBEDMM
CN1C(=O)CN(N=Cc2ccc(-c3nn[n-]n3)o2)C1=O	ZINC000826010026	582754597	/nfs/dbraw/zinc/75/45/97/582754597.db2.gz	BBLIUAWHSGXMNR-UHFFFAOYSA-N	-1	1	275.228	-0.312	20	30		CBEDMM
Cc1cc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)ncn1	ZINC000826260900	582765513	/nfs/dbraw/zinc/76/55/13/582765513.db2.gz	JNQRZNJBDZEONX-UHFFFAOYSA-N	-1	1	296.254	-0.188	20	30		CBEDMM
Cc1onc(CC(=O)NC[C@H](C)C#N)c1-c1nnn[n-]1	ZINC000826346161	582767408	/nfs/dbraw/zinc/76/74/08/582767408.db2.gz	DXSYIFSPXSWYGG-ZCFIWIBFSA-N	-1	1	275.272	-0.019	20	30		CBEDMM
Cc1onc(CC(=O)NC[C@H](C)C#N)c1-c1nn[n-]n1	ZINC000826346161	582767409	/nfs/dbraw/zinc/76/74/09/582767409.db2.gz	DXSYIFSPXSWYGG-ZCFIWIBFSA-N	-1	1	275.272	-0.019	20	30		CBEDMM
Cn1cc(-c2nn[n-]n2)c(=O)n(CC2(C#N)CC2)c1=O	ZINC000826356325	582767919	/nfs/dbraw/zinc/76/79/19/582767919.db2.gz	LKZFLAFHKFCQNT-UHFFFAOYSA-N	-1	1	273.256	-0.969	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)ncn1CC(=O)NC1CCCC1	ZINC000826383164	582770203	/nfs/dbraw/zinc/77/02/03/582770203.db2.gz	NMVZMNAEEKFLGY-UHFFFAOYSA-N	-1	1	286.299	-0.006	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)ncn1CC(=O)N1CCCCC1	ZINC000826383314	582770405	/nfs/dbraw/zinc/77/04/05/582770405.db2.gz	VBTRNPBXCQFDPB-UHFFFAOYSA-N	-1	1	286.299	-0.053	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)COC2CN(C(=O)[O-])C2)CC1	ZINC000828460676	582857566	/nfs/dbraw/zinc/85/75/66/582857566.db2.gz	XABHEJWXMGCSAU-UHFFFAOYSA-N	-1	1	296.327	-0.531	20	30		CBEDMM
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)[O-])C[C@H]1C#N	ZINC000828480948	582859184	/nfs/dbraw/zinc/85/91/84/582859184.db2.gz	KWAHAAYRNJMBLR-NXEZZACHSA-N	-1	1	266.301	-0.205	20	30		CBEDMM
C#CCOCC[N-]S(=O)(=O)c1c[nH]nc1Cl	ZINC000831085492	582955733	/nfs/dbraw/zinc/95/57/33/582955733.db2.gz	COPHCAYUVFXQED-UHFFFAOYSA-N	-1	1	263.706	-0.009	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1	ZINC000831125002	582958979	/nfs/dbraw/zinc/95/89/79/582958979.db2.gz	GXQXVYBKXGFOFD-ZETCQYMHSA-N	-1	1	266.219	-0.330	20	30		CBEDMM
C=CCNC(=O)CN1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833376975	583065018	/nfs/dbraw/zinc/06/50/18/583065018.db2.gz	IATXLMBPNRFOOW-NSHDSACASA-N	-1	1	269.345	-0.231	20	30		CBEDMM
C[C@@H]1C[C@@H](CNC(=O)[O-])CN1CC(=O)NCC#N	ZINC000833831527	583086272	/nfs/dbraw/zinc/08/62/72/583086272.db2.gz	OBBPIWGUIKBGRY-BDAKNGLRSA-N	-1	1	254.290	-0.396	20	30		CBEDMM
N#CCNC(=O)CN1C[C@@H]2CCC[C@H](NC(=O)[O-])[C@@H]2C1	ZINC000833966388	583097398	/nfs/dbraw/zinc/09/73/98/583097398.db2.gz	FMCHEOAZIBQVHO-AXFHLTTASA-N	-1	1	280.328	-0.006	20	30		CBEDMM
N#CCNC(=O)CN1C[C@@H]2CCC[C@@H](NC(=O)[O-])[C@@H]2C1	ZINC000833966391	583097443	/nfs/dbraw/zinc/09/74/43/583097443.db2.gz	FMCHEOAZIBQVHO-HBNTYKKESA-N	-1	1	280.328	-0.006	20	30		CBEDMM
N#Cc1ccc(O)c(NC(=O)[C@H](CC(N)=O)NC(=O)[O-])c1	ZINC000833976985	583097921	/nfs/dbraw/zinc/09/79/21/583097921.db2.gz	KAWREIVWXUMBFE-QMMMGPOBSA-N	-1	1	292.251	-0.286	20	30		CBEDMM
C#C[C@H]1CCCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000848284757	583438896	/nfs/dbraw/zinc/43/88/96/583438896.db2.gz	LXILMBHDAIQFJG-NSHDSACASA-N	-1	1	275.308	-0.202	20	30		CBEDMM
COC(=O)[C@H]1CCCC(N=NC2=NCC(=O)[N-]2)C1	ZINC000863177821	583833414	/nfs/dbraw/zinc/83/34/14/583833414.db2.gz	XHKJHBKJZRPWTQ-ZETCQYMHSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
C#CC[C@H](CCOC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000863788216	583856600	/nfs/dbraw/zinc/85/66/00/583856600.db2.gz	KPYFWTMPNJZSDN-LLVKDONJSA-N	-1	1	293.323	-0.529	20	30		CBEDMM
C=CC[C@@H](CO)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867100460	583940777	/nfs/dbraw/zinc/94/07/77/583940777.db2.gz	KETYCIRHKSQIOG-ZETCQYMHSA-N	-1	1	256.349	-0.515	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1cnn(C)c1C(F)(F)F	ZINC000867343357	583949640	/nfs/dbraw/zinc/94/96/40/583949640.db2.gz	OHWBXTOAMZEIEV-LURJTMIESA-N	-1	1	297.258	-0.289	20	30		CBEDMM
C=CCC[C@@H](CO)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867367689	583950144	/nfs/dbraw/zinc/95/01/44/583950144.db2.gz	HDZZETMLZHJDMB-QMMMGPOBSA-N	-1	1	270.376	-0.125	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)N=[S@](C)(=O)CC	ZINC000867533885	583956835	/nfs/dbraw/zinc/95/68/35/583956835.db2.gz	SYAYQSUGOZHWOC-NXSYQRQQSA-N	-1	1	256.349	-0.515	20	30		CBEDMM
C#CC[C@H](CCOC)NC(=O)CCc1nn[n-]n1	ZINC000869498059	584000618	/nfs/dbraw/zinc/00/06/18/584000618.db2.gz	GXTHGXIOIKVROW-SECBINFHSA-N	-1	1	251.290	-0.323	20	30		CBEDMM
O=C1N=C(N=NC(C2CCC2)[C@@H]2CCCO2)[N-]C1=O	ZINC000872360615	584055795	/nfs/dbraw/zinc/05/57/95/584055795.db2.gz	APNHWTUVWQFUOV-QMMMGPOBSA-N	-1	1	264.285	-0.077	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000879416215	584234410	/nfs/dbraw/zinc/23/44/10/584234410.db2.gz	QKYUUOZSQGEJCO-SECBINFHSA-N	-1	1	273.296	-0.153	20	30		CBEDMM
C#CC1(F)CN(C(=O)c2ccc(S(=O)(=O)[N-]C)o2)C1	ZINC000881946628	584301922	/nfs/dbraw/zinc/30/19/22/584301922.db2.gz	KYLGZQOWJDTKIL-UHFFFAOYSA-N	-1	1	286.284	-0.015	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)C1CCCCC1	ZINC000901017457	584838744	/nfs/dbraw/zinc/83/87/44/584838744.db2.gz	DJRZAULNKGMGGF-UHFFFAOYSA-N	-1	1	258.343	-0.012	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CCC[C@@H](C(=O)[O-])C1	ZINC000035084377	600139627	/nfs/dbraw/zinc/13/96/27/600139627.db2.gz	VDBFHJKVIAGAOD-SECBINFHSA-N	-1	1	269.301	-0.205	20	30		CBEDMM
N#CCNC(=O)CN(CCC(=O)[O-])C[C@H]1CCCO1	ZINC000739087403	600513301	/nfs/dbraw/zinc/51/33/01/600513301.db2.gz	YKBYVEKSFVHIDF-SNVBAGLBSA-N	-1	1	269.301	-0.418	20	30		CBEDMM
C#CCN(C)[C@H]1CCN(C(=O)c2c[n-]n3c2nccc3=O)C1	ZINC000972495449	613096843	/nfs/dbraw/zinc/09/68/43/613096843.db2.gz	PEONGUIAOIZMGP-NSHDSACASA-N	-1	1	299.334	-0.198	20	30		CBEDMM
C#CCN1CC([C@H](C)NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC000970261841	613127148	/nfs/dbraw/zinc/12/71/48/613127148.db2.gz	NTKYMRLMQUURRL-VIFPVBQESA-N	-1	1	290.323	-0.831	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCN(CC#N)CC1	ZINC000957319636	617148900	/nfs/dbraw/zinc/14/89/00/617148900.db2.gz	WTYXEMYURSDUNS-UHFFFAOYSA-N	-1	1	293.283	-0.822	20	30		CBEDMM
C#CCN1CCC(NC(=O)NCC(=O)[N-]OCC)CC1	ZINC000923078364	658151719	/nfs/dbraw/zinc/15/17/19/658151719.db2.gz	GDNWUMKQHOKPFY-UHFFFAOYSA-N	-1	1	282.344	-0.549	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@@H](CC(=O)OC)C(=O)OC	ZINC000288997670	656137422	/nfs/dbraw/zinc/13/74/22/656137422.db2.gz	YZGMNXNHXYGAIN-QMMMGPOBSA-N	-1	1	277.298	-0.966	20	30		CBEDMM
CC1(C)CC2(CC(N=NC3=NC(=O)C(=O)[N-]3)C2)CO1	ZINC000901206000	656317519	/nfs/dbraw/zinc/31/75/19/656317519.db2.gz	TUOGDGGZRITRKH-UHFFFAOYSA-N	-1	1	264.285	-0.077	20	30		CBEDMM
C#CCN1CCC(NC(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC001003250896	656854083	/nfs/dbraw/zinc/85/40/83/656854083.db2.gz	MTJGJSQXBMSDGJ-UHFFFAOYSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C=CCN1CCC[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001007799864	657023645	/nfs/dbraw/zinc/02/36/45/657023645.db2.gz	LIKKYURUCKBXNW-MRVPVSSYSA-N	-1	1	279.300	-0.337	20	30		CBEDMM
C#CCN(C(=O)CCn1cc[n-]c(=O)c1=O)C1CSC1	ZINC000912369482	657238573	/nfs/dbraw/zinc/23/85/73/657238573.db2.gz	KTGUFJYXBMLADU-UHFFFAOYSA-N	-1	1	293.348	-0.496	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@@H](C)CC#N	ZINC000912544590	657283246	/nfs/dbraw/zinc/28/32/46/657283246.db2.gz	PKTKGAALEKRGAO-LURJTMIESA-N	-1	1	272.286	-0.223	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@H]1C[C@H](NCC#N)C1	ZINC001020923028	658116539	/nfs/dbraw/zinc/11/65/39/658116539.db2.gz	UIBMONJFCODPRK-LJGSYFOKSA-N	-1	1	293.283	-0.730	20	30		CBEDMM
C#CCN1CCC[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)[C@@H]1C	ZINC000993550196	659869232	/nfs/dbraw/zinc/86/92/32/659869232.db2.gz	PFOBYPLIKLRYBB-DTWKUNHWSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
C#CCN1CCC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)[C@H]1C	ZINC000993550191	659869315	/nfs/dbraw/zinc/86/93/15/659869315.db2.gz	PFOBYPLIKLRYBB-BDAKNGLRSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
C#CCN1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1	ZINC001076916537	805653126	/nfs/dbraw/zinc/65/31/26/805653126.db2.gz	PWGMGLUOLJYNBI-MWLCHTKSSA-N	-1	1	261.281	-0.805	20	30		CBEDMM
N#CCN1C[C@H]2OCCN(C(=O)c3ncccc3[O-])[C@H]2C1	ZINC001083059409	806220128	/nfs/dbraw/zinc/22/01/28/806220128.db2.gz	CPGMDTWHUGEUCT-CMPLNLGQSA-N	-1	1	288.307	-0.164	20	30		CBEDMM
C=CCN1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001083421163	806315850	/nfs/dbraw/zinc/31/58/50/806315850.db2.gz	MFUJTYBXFVUQNX-KOLCDFICSA-N	-1	1	263.297	-0.252	20	30		CBEDMM
C=CCN1CC[C@@H]1CN(C)C(=O)c1cnc([O-])n(C)c1=O	ZINC001085759393	806604138	/nfs/dbraw/zinc/60/41/38/806604138.db2.gz	GFGYMXSMACFULN-SNVBAGLBSA-N	-1	1	292.339	-0.182	20	30		CBEDMM
C=CCN1CC(NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001031250070	799462535	/nfs/dbraw/zinc/46/25/35/799462535.db2.gz	RUVQIWKEGQFVDB-UHFFFAOYSA-N	-1	1	280.284	-0.504	20	30		CBEDMM
C#CCCN1CC(NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001031250216	799462546	/nfs/dbraw/zinc/46/25/46/799462546.db2.gz	YHUDPSOLLIEPBL-UHFFFAOYSA-N	-1	1	292.295	-0.666	20	30		CBEDMM
C#CCCN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001032499226	799634700	/nfs/dbraw/zinc/63/47/00/799634700.db2.gz	UUGLSBROGDVQDJ-IUCAKERBSA-N	-1	1	289.295	-0.795	20	30		CBEDMM
C#CCN1CC[C@@H](N(C)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033230742	799729368	/nfs/dbraw/zinc/72/93/68/799729368.db2.gz	UKUTUPNOAKMQAZ-MRVPVSSYSA-N	-1	1	277.284	-0.938	20	30		CBEDMM
C#CCN1CCO[C@H](CNC(=O)c2ncccc2[O-])C1	ZINC001035344307	799900611	/nfs/dbraw/zinc/90/06/11/799900611.db2.gz	PLRJPYZYGCVWJV-LLVKDONJSA-N	-1	1	275.308	-0.149	20	30		CBEDMM
C#CCCN1CC[C@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001038465628	800117329	/nfs/dbraw/zinc/11/73/29/800117329.db2.gz	NBBCOFMBGOTWGD-QMMMGPOBSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCC[C@H]1CNCc1n[nH]c(=O)[n-]1	ZINC001044962162	801678542	/nfs/dbraw/zinc/67/85/42/801678542.db2.gz	GEJUFMJWAZMUCB-BDAKNGLRSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
C#CCN1CCC(C)(NC(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC001045496105	801698921	/nfs/dbraw/zinc/69/89/21/801698921.db2.gz	ZUILYRCYDQHWNK-UHFFFAOYSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
C#CCCN1C[C@H](O)[C@@H](N(C)C(=O)c2n[nH]c(C)c2[O-])C1	ZINC001047351035	801846757	/nfs/dbraw/zinc/84/67/57/801846757.db2.gz	VYDYSAZLSVZUTB-QWRGUYRKSA-N	-1	1	292.339	-0.436	20	30		CBEDMM
C#CCN(C)c1nnc(Cc2nnn[n-]2)n1CCOC	ZINC001122369504	813154466	/nfs/dbraw/zinc/15/44/66/813154466.db2.gz	LSIIWNREQMOONB-UHFFFAOYSA-N	-1	1	276.304	-0.902	20	30		CBEDMM
C#CCN(C)c1nnc(Cc2nn[n-]n2)n1CCOC	ZINC001122369504	813154468	/nfs/dbraw/zinc/15/44/68/813154468.db2.gz	LSIIWNREQMOONB-UHFFFAOYSA-N	-1	1	276.304	-0.902	20	30		CBEDMM
N#CC1(C(=O)Nc2[nH]c(=O)nc3[n-]c(=O)[nH]c32)CC1	ZINC001143187039	814762472	/nfs/dbraw/zinc/76/24/72/814762472.db2.gz	ZUIRPSHFHKZYFW-UHFFFAOYSA-N	-1	1	260.213	-0.042	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc(O)cc(O)c1	ZINC001148507131	814947371	/nfs/dbraw/zinc/94/73/71/814947371.db2.gz	APBMNPIPCRXZKO-UHFFFAOYSA-N	-1	1	279.212	-0.080	20	30		CBEDMM
O=c1nc(N=NC2CCCS(=O)(=O)C2)nc2[nH][n-]cc1-2	ZINC001322664679	803924976	/nfs/dbraw/zinc/92/49/76/803924976.db2.gz	COCPSCYKMNTHJW-UHFFFAOYSA-N	-1	1	296.312	-0.592	20	30		CBEDMM
C#CCN1C[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)CC[C@H]1C	ZINC001071651722	805255587	/nfs/dbraw/zinc/25/55/87/805255587.db2.gz	JTXUKJWEYRJSBR-RKDXNWHRSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)[C@@H]1C	ZINC001074567125	805457684	/nfs/dbraw/zinc/45/76/84/805457684.db2.gz	ZXBRXDDEBJKRJD-VGMNWLOBSA-N	-1	1	278.316	-0.251	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc2n(n1)CCC2	ZINC001151924571	815098501	/nfs/dbraw/zinc/09/85/01/815098501.db2.gz	AQKWZAVVIGKKKQ-UHFFFAOYSA-N	-1	1	277.244	-0.349	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cn2cnccc2n1	ZINC001152481557	815125282	/nfs/dbraw/zinc/12/52/82/815125282.db2.gz	NQJKOZYLLPIRIF-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N#Cc1c(N)nn(C(=O)c2cnc3cccnc3c2[O-])c1N	ZINC001153850499	815181610	/nfs/dbraw/zinc/18/16/10/815181610.db2.gz	FIRFLLQMLOKDNF-UHFFFAOYSA-N	-1	1	295.262	-0.156	20	30		CBEDMM
N#Cc1ccc2[nH]c(C(=O)NCc3nn[n-]n3)cc(=O)c2c1	ZINC001154559762	815225905	/nfs/dbraw/zinc/22/59/05/815225905.db2.gz	SPMYQEDDQLNHTO-UHFFFAOYSA-N	-1	1	295.262	-0.157	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1nnc2ccccn21	ZINC001155376483	815280247	/nfs/dbraw/zinc/28/02/47/815280247.db2.gz	IMKBHDNXYVOGHM-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnc2nccn2c1	ZINC001155907738	815321185	/nfs/dbraw/zinc/32/11/85/815321185.db2.gz	PPRSPUMAZRKMAK-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@@H]2C[C@@H](O)[C@@H](O)C2)cc1[O-]	ZINC001155985270	815327097	/nfs/dbraw/zinc/32/70/97/815327097.db2.gz	SCINIEGIISUXLX-WLLOZRIZSA-N	-1	1	262.265	-0.122	20	30		CBEDMM
C=CCN1CC[C@@H](NC(=O)c2[nH]nc(C)c2[O-])[C@H](O)C1	ZINC001090199583	810441808	/nfs/dbraw/zinc/44/18/08/810441808.db2.gz	JBFXYZLGTKKLAL-NXEZZACHSA-N	-1	1	280.328	-0.225	20	30		CBEDMM
N#CCN1CC[C@H](NC(=O)c2ncccc2[O-])[C@H](O)C1	ZINC001090215191	810444897	/nfs/dbraw/zinc/44/48/97/810444897.db2.gz	CQMVPNJVVUVSST-GXSJLCMTSA-N	-1	1	276.296	-0.524	20	30		CBEDMM
C#CCN1CC[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001090215569	810445019	/nfs/dbraw/zinc/44/50/19/810445019.db2.gz	HBVDGZNTDMMBSD-PWSUYJOCSA-N	-1	1	275.308	-0.415	20	30		CBEDMM
N#C[C@]1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCSC1	ZINC001116055027	812217773	/nfs/dbraw/zinc/21/77/73/812217773.db2.gz	KCWBGMQCZCQGKI-GFCCVEGCSA-N	-1	1	294.336	-0.558	20	30		CBEDMM
C#CC[C@H](NC(=O)[C@@H](C)CN1CCOCC1)C(=O)[O-]	ZINC001119581749	812816964	/nfs/dbraw/zinc/81/69/64/812816964.db2.gz	MKGSITFWTALSEK-QWRGUYRKSA-N	-1	1	268.313	-0.453	20	30		CBEDMM
Cc1ncc(C#N)c(Nc2[nH]c(=O)nc3[n-]c(=O)[nH]c32)n1	ZINC001159186687	815562375	/nfs/dbraw/zinc/56/23/75/815562375.db2.gz	XNDCNQVDFATPQR-UHFFFAOYSA-N	-1	1	284.239	-0.149	20	30		CBEDMM
C#CCN1CCC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	ZINC001120087411	812931567	/nfs/dbraw/zinc/93/15/67/812931567.db2.gz	HBYWTLXOARVKOC-WDEREUQCSA-N	-1	1	250.298	-0.079	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1	ZINC001123910902	813291708	/nfs/dbraw/zinc/29/17/08/813291708.db2.gz	WVIMBOXUDOUBSF-JOYOIKCWSA-N	-1	1	265.317	-0.082	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCC[C@H](Cc2nn[n-]n2)C1	ZINC001123910903	813292378	/nfs/dbraw/zinc/29/23/78/813292378.db2.gz	WVIMBOXUDOUBSF-SKDRFNHKSA-N	-1	1	265.317	-0.082	20	30		CBEDMM
N#CCNCCNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001134890606	814421490	/nfs/dbraw/zinc/42/14/90/814421490.db2.gz	UPYFCRBCNGKKKM-UHFFFAOYSA-N	-1	1	261.285	-0.097	20	30		CBEDMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)NCC(=O)NCC#N	ZINC001140177173	814632208	/nfs/dbraw/zinc/63/22/08/814632208.db2.gz	DXXHBRPSKAFRIA-UHFFFAOYSA-N	-1	1	281.297	-0.851	20	30		CBEDMM
C[C@H](C#N)CN(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001142057293	814682022	/nfs/dbraw/zinc/68/20/22/814682022.db2.gz	UWJHSBMBRLDIIN-RXMQYKEDSA-N	-1	1	251.246	-0.298	20	30		CBEDMM
Cc1cnn(CC(=O)N([O-])C(=N)c2nonc2N)c1	ZINC001142170584	814698661	/nfs/dbraw/zinc/69/86/61/814698661.db2.gz	JPNPOVDJCKJYSQ-UHFFFAOYSA-N	-1	1	265.233	-0.600	20	30		CBEDMM
C#Cc1cncc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)c1	ZINC001144254830	814774350	/nfs/dbraw/zinc/77/43/50/814774350.db2.gz	FSIXZNNOOWRICC-LLVKDONJSA-N	-1	1	284.279	-0.210	20	30		CBEDMM
CC(=O)N[C@@H](CS)C(=O)NCCCC[P@](=O)([O-])O	ZINC001144427068	814776245	/nfs/dbraw/zinc/77/62/45/814776245.db2.gz	RXCHDMISSFQXJL-QMMMGPOBSA-N	-1	1	298.301	-0.505	20	30		CBEDMM
C=C[C@@H](CO)NC(=O)c1c([O-])c(C)ncc1CO	ZINC001147843240	814919482	/nfs/dbraw/zinc/91/94/82/814919482.db2.gz	CDOLTOGLBBRQDK-VIFPVBQESA-N	-1	1	252.270	-0.135	20	30		CBEDMM
COc1ccnc(Nc2c(O)[nH]c(=O)[n-]c2=S)c1C#N	ZINC001160849267	815679259	/nfs/dbraw/zinc/67/92/59/815679259.db2.gz	PKZDVKDDFYVMCL-SSDOTTSWSA-N	-1	1	291.292	-0.091	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@H](O)[C@H](CO)C2)cc1[O-]	ZINC001161335035	815743031	/nfs/dbraw/zinc/74/30/31/815743031.db2.gz	BYQQLEJTVPSVQD-JQWIXIFHSA-N	-1	1	262.265	-0.311	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCC(=O)NC2=O)o1	ZINC001309328926	816830788	/nfs/dbraw/zinc/83/07/88/816830788.db2.gz	BFOIXOZVAFRGOU-ZETCQYMHSA-N	-1	1	283.265	-0.765	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)C1(COC)CC1)C(=O)OC	ZINC001309573327	816832717	/nfs/dbraw/zinc/83/27/17/816832717.db2.gz	NBYIRVWJSJEWTM-SECBINFHSA-N	-1	1	275.326	-0.350	20	30		CBEDMM
CC(N=Nc1nc2[nH][n-]cc-2c(=O)n1)[C@H]1COCCO1	ZINC001319122040	817168338	/nfs/dbraw/zinc/16/83/38/817168338.db2.gz	WOGZRAUWJYOGBO-MRVPVSSYSA-N	-1	1	278.272	-0.365	20	30		CBEDMM
C=CCN(Cc1nc(=O)n(C)[n-]1)[C@@H]1CCS(=O)(=O)C1	ZINC001320381162	817330834	/nfs/dbraw/zinc/33/08/34/817330834.db2.gz	CFKXHVOLJAHJRP-SECBINFHSA-N	-1	1	286.357	-0.717	20	30		CBEDMM
C=CCCO[C@H](C)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001321175090	817454637	/nfs/dbraw/zinc/45/46/37/817454637.db2.gz	LUHACEJNAHHMLJ-SNVBAGLBSA-N	-1	1	295.343	-0.009	20	30		CBEDMM
COC(=O)c1cc(C=Nn2c(=O)cn[n-]c2=S)c[nH]1	ZINC001321170656	817454828	/nfs/dbraw/zinc/45/48/28/817454828.db2.gz	UBXYPGOMBBHQQD-UHFFFAOYSA-N	-1	1	279.281	-0.076	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(CO)o1	ZINC001189145805	823739617	/nfs/dbraw/zinc/73/96/17/823739617.db2.gz	YPYMMSORYJENDT-UHFFFAOYSA-N	-1	1	267.201	-0.406	20	30		CBEDMM
C=C(C)C[C@@H](NC(=O)CCc1nn[n-]n1)C(=O)OC	ZINC001171469395	820361333	/nfs/dbraw/zinc/36/13/33/820361333.db2.gz	HTGSURZHGYHJFQ-MRVPVSSYSA-N	-1	1	267.289	-0.244	20	30		CBEDMM
C=C(C)C[C@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001175916981	820435709	/nfs/dbraw/zinc/43/57/09/820435709.db2.gz	FMJLTMINFXPGBT-SSDOTTSWSA-N	-1	1	283.284	-0.047	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCc1cn[nH]c1	ZINC001175905977	820436397	/nfs/dbraw/zinc/43/63/97/820436397.db2.gz	CFPNIEOAXYQUSQ-UHFFFAOYSA-N	-1	1	265.233	-0.449	20	30		CBEDMM
C#Cc1cnc(NC(=O)Cc2nn[n-]n2)c(C#C)n1	ZINC001176838424	820461194	/nfs/dbraw/zinc/46/11/94/820461194.db2.gz	VTNJEUVAUXBJHE-UHFFFAOYSA-N	-1	1	253.225	-0.867	20	30		CBEDMM
N#Cc1cnn2c1ncc(C#N)c2NC(=O)Cc1nn[n-]n1	ZINC001176838452	820462605	/nfs/dbraw/zinc/46/26/05/820462605.db2.gz	WIRQBSZCLFJWMA-UHFFFAOYSA-N	-1	1	294.238	-0.833	20	30		CBEDMM
C=C[C@@H]1C[C@@]1(NC(=O)Cc1nn[n-]n1)C(=O)OCC	ZINC001176847445	820471982	/nfs/dbraw/zinc/47/19/82/820471982.db2.gz	WXVOMXJURUHYKQ-HQJQHLMTSA-N	-1	1	265.273	-0.634	20	30		CBEDMM
CO/N=C(\C(=O)N([O-])C(=N)c1nonc1N)c1ccco1	ZINC001177348804	820504802	/nfs/dbraw/zinc/50/48/02/820504802.db2.gz	WYXSLNWRDIOUQA-NUPCVGCQSA-N	-1	1	294.227	-0.161	20	30		CBEDMM
N#Cc1cc(CC(=O)N([O-])C(=N)c2nonc2N)ccn1	ZINC001177662384	820531471	/nfs/dbraw/zinc/53/14/71/820531471.db2.gz	HVBZTVISLFGIIF-UHFFFAOYSA-N	-1	1	287.239	-0.296	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C#Cc1ccccn1	ZINC001177798340	820539248	/nfs/dbraw/zinc/53/92/48/820539248.db2.gz	COQWDWULQKLGHG-UHFFFAOYSA-N	-1	1	272.224	-0.358	20	30		CBEDMM
COC[C@H](NC(=O)CC1(C#N)CC1)c1nn[n-]n1	ZINC001177829151	820541700	/nfs/dbraw/zinc/54/17/00/820541700.db2.gz	WHLSFPPNEJGLIN-ZETCQYMHSA-N	-1	1	250.262	-0.303	20	30		CBEDMM
C=CCn1cc(C(=O)N[C@@H](COC)c2nn[n-]n2)nn1	ZINC001177828397	820542377	/nfs/dbraw/zinc/54/23/77/820542377.db2.gz	NRWGJSMYZBKJLI-QMMMGPOBSA-N	-1	1	278.276	-0.905	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CCc2nccn2C1	ZINC001178101039	820564227	/nfs/dbraw/zinc/56/42/27/820564227.db2.gz	NBYWSKWKVRQLKU-ZCFIWIBFSA-N	-1	1	291.271	-0.346	20	30		CBEDMM
CC(=O)N[C@H](CCO)C(=O)N([O-])C(=N)c1ccccc1N	ZINC001182130116	820877349	/nfs/dbraw/zinc/87/73/49/820877349.db2.gz	LMBPQJYOZBMMRQ-LLVKDONJSA-N	-1	1	294.311	-0.301	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1CCNC1=O	ZINC001183009938	820963239	/nfs/dbraw/zinc/96/32/39/820963239.db2.gz	BBNKXFCIGOTTFK-MRVPVSSYSA-N	-1	1	262.269	-0.052	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)C1(CO)COC1	ZINC001184048401	821051467	/nfs/dbraw/zinc/05/14/67/821051467.db2.gz	WWJUZMBVMXBEKA-UHFFFAOYSA-N	-1	1	265.269	-0.179	20	30		CBEDMM
C[C@]1(C(=O)N([O-])C(=N)c2nonc2N)CCOC1	ZINC001184368037	821071402	/nfs/dbraw/zinc/07/14/02/821071402.db2.gz	XEYZSKIKWFPPAD-VIFPVBQESA-N	-1	1	255.234	-0.378	20	30		CBEDMM
CC1(C)OCC(C(=O)N([O-])C(=N)c2nonc2N)CO1	ZINC001184450378	821075546	/nfs/dbraw/zinc/07/55/46/821075546.db2.gz	KAZZRODLSPBOJQ-UHFFFAOYSA-N	-1	1	285.260	-0.406	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CCOCC)C(=O)OC	ZINC001187308774	822264816	/nfs/dbraw/zinc/26/48/16/822264816.db2.gz	GBSJDYVIYHELPM-VIFPVBQESA-N	-1	1	263.315	-0.493	20	30		CBEDMM
COCc1oncc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001188319087	822328066	/nfs/dbraw/zinc/32/80/66/822328066.db2.gz	ACXUAUFNMUUOCY-UHFFFAOYSA-N	-1	1	282.216	-0.357	20	30		CBEDMM
C#CCN(C)[C@@H](C)CNC(=O)c1c[n-]n2c1nccc2=O	ZINC001282463912	828449395	/nfs/dbraw/zinc/44/93/95/828449395.db2.gz	FGROFWLUJFZWNW-JTQLQIEISA-N	-1	1	287.323	-0.294	20	30		CBEDMM
N#CCN[C@H](CO)CNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001283811907	828551025	/nfs/dbraw/zinc/55/10/25/828551025.db2.gz	AELTXYMUICHPBO-VIFPVBQESA-N	-1	1	291.311	-0.737	20	30		CBEDMM
C=CCC1(S(=O)(=O)[N-][C@H](CC(N)=O)C(=O)OC)CC1	ZINC001190836650	823852238	/nfs/dbraw/zinc/85/22/38/823852238.db2.gz	XZEKCFFXTJRNGN-MRVPVSSYSA-N	-1	1	290.341	-0.569	20	30		CBEDMM
CSc1ncc(C(=O)N[C@@H](C#N)C(N)=O)c(=O)[n-]1	ZINC001191438218	823893348	/nfs/dbraw/zinc/89/33/48/823893348.db2.gz	UWFGNFDENIMVDK-YFKPBYRVSA-N	-1	1	267.270	-0.989	20	30		CBEDMM
N#C[C@H](NC(=O)c1c(F)ccc([O-])c1F)C(N)=O	ZINC001192551944	823975994	/nfs/dbraw/zinc/97/59/94/823975994.db2.gz	JQWBLMMCXBBZGV-YFKPBYRVSA-N	-1	1	255.180	-0.222	20	30		CBEDMM
N#CCS(=O)(=O)[N-][C@@H]1Cc2ccccc2NC1=O	ZINC001192988637	823997267	/nfs/dbraw/zinc/99/72/67/823997267.db2.gz	UEICKWWWVNFYIB-SNVBAGLBSA-N	-1	1	265.294	-0.007	20	30		CBEDMM
C=C[C@@H]1C[C@]1([N-]S(=O)(=O)CC#N)C(=O)OCC	ZINC001192995968	823997287	/nfs/dbraw/zinc/99/72/87/823997287.db2.gz	OBZCXHBTWRMTIP-PSASIEDQSA-N	-1	1	258.299	-0.063	20	30		CBEDMM
C=C[C@H]1C[C@@]1([N-]S(=O)(=O)CC#N)C(=O)OCC	ZINC001192995979	823997557	/nfs/dbraw/zinc/99/75/57/823997557.db2.gz	OBZCXHBTWRMTIP-WPRPVWTQSA-N	-1	1	258.299	-0.063	20	30		CBEDMM
COC(=O)[C@@H]([N-]S(=O)(=O)CC#N)C1CCOCC1	ZINC001192988098	823997605	/nfs/dbraw/zinc/99/76/05/823997605.db2.gz	OCGPXLSNJIMHRU-VIFPVBQESA-N	-1	1	276.314	-0.602	20	30		CBEDMM
C[C@@H](C#N)S(=O)(=O)Nc1[n-]c(=O)nc2nc[nH]c21	ZINC001193172748	824011338	/nfs/dbraw/zinc/01/13/38/824011338.db2.gz	FYDKMMGOKHKSGX-BYPYZUCNSA-N	-1	1	268.258	-0.288	20	30		CBEDMM
C[C@H](C#N)S(=O)(=O)NCCCC[P@](=O)([O-])O	ZINC001193173852	824012983	/nfs/dbraw/zinc/01/29/83/824012983.db2.gz	VVOLIGDEDLBYNA-SSDOTTSWSA-N	-1	1	270.247	-0.224	20	30		CBEDMM
COC(=O)[C@H](CS)[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC001193286413	824017772	/nfs/dbraw/zinc/01/77/72/824017772.db2.gz	WDIFQOFMYLEISM-SFYZADRCSA-N	-1	1	283.371	-0.444	20	30		CBEDMM
Cc1cc(C(=O)N([O-])C(=N)c2nonc2N)cn(C)c1=O	ZINC001195104276	824102802	/nfs/dbraw/zinc/10/28/02/824102802.db2.gz	KBVDOLCVJHLYCO-UHFFFAOYSA-N	-1	1	292.255	-0.484	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)Cc1ccccn1	ZINC001197847547	824206032	/nfs/dbraw/zinc/20/60/32/824206032.db2.gz	BASWHHHYFOTONX-SNVBAGLBSA-N	-1	1	283.309	-0.044	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc(C(N)=O)cs1	ZINC001197956192	824210724	/nfs/dbraw/zinc/21/07/24/824210724.db2.gz	XZAZKACRTZRRME-UHFFFAOYSA-N	-1	1	296.268	-0.331	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(O)c(=O)[nH]1	ZINC001199199283	824253643	/nfs/dbraw/zinc/25/36/43/824253643.db2.gz	OOBQLITVPYZTIU-UHFFFAOYSA-N	-1	1	280.200	-0.685	20	30		CBEDMM
C=CCNC(=S)Nc1c(O)[nH]c(=O)[n-]c1=S	ZINC001200303506	824315219	/nfs/dbraw/zinc/31/52/19/824315219.db2.gz	YLRAKIBJRALYCK-BYPYZUCNSA-N	-1	1	258.328	-0.828	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1n[nH]c2c1CCC2	ZINC001201228126	824329308	/nfs/dbraw/zinc/32/93/08/824329308.db2.gz	KWYHMMNXTVBNFW-UHFFFAOYSA-N	-1	1	277.244	-0.279	20	30		CBEDMM
COC(=O)CCCS(=O)(=O)[N-]c1c(C#N)ncn1C	ZINC001201904650	824337601	/nfs/dbraw/zinc/33/76/01/824337601.db2.gz	LVYSRBLYDJNGCQ-UHFFFAOYSA-N	-1	1	286.313	-0.013	20	30		CBEDMM
COC(=O)[C@@H](N)CC(=O)N([O-])C(=N)c1ccccc1N	ZINC001218964776	824650419	/nfs/dbraw/zinc/65/04/19/824650419.db2.gz	AXRBDKVTQBCGFI-VIFPVBQESA-N	-1	1	280.284	-0.298	20	30		CBEDMM
C=CCOC[C@H](CS(=O)(=O)[O-])OCc1nn[nH]n1	ZINC001223027789	825224953	/nfs/dbraw/zinc/22/49/53/825224953.db2.gz	SPOJDGVHODWGAU-SSDOTTSWSA-N	-1	1	278.290	-0.825	20	30		CBEDMM
CC[C@H](C#CC(=O)OC)Oc1nc(C(=O)OC)n[n-]1	ZINC001228313518	825316653	/nfs/dbraw/zinc/31/66/53/825316653.db2.gz	JUPWTRJVKWFCPF-SSDOTTSWSA-N	-1	1	267.241	-0.075	20	30		CBEDMM
CC[C@H](C#CC(=O)OC)Oc1n[n-]c(C(=O)OC)n1	ZINC001228313518	825316657	/nfs/dbraw/zinc/31/66/57/825316657.db2.gz	JUPWTRJVKWFCPF-SSDOTTSWSA-N	-1	1	267.241	-0.075	20	30		CBEDMM
C#C[C@H](Oc1nc(C(=O)OC)n[n-]1)C(=O)OCC	ZINC001228311214	825316844	/nfs/dbraw/zinc/31/68/44/825316844.db2.gz	KOAUNHSLLFWURN-LURJTMIESA-N	-1	1	253.214	-0.465	20	30		CBEDMM
C#C[C@H](Oc1n[n-]c(C(=O)OC)n1)C(=O)OCC	ZINC001228311214	825316853	/nfs/dbraw/zinc/31/68/53/825316853.db2.gz	KOAUNHSLLFWURN-LURJTMIESA-N	-1	1	253.214	-0.465	20	30		CBEDMM
Cc1nc(C(N)=O)c(O[C@@H]2CCN(CC#N)C2)c(=O)[n-]1	ZINC001234470210	825469135	/nfs/dbraw/zinc/46/91/35/825469135.db2.gz	PCXAPQMSYRDKNQ-MRVPVSSYSA-N	-1	1	277.284	-0.434	20	30		CBEDMM
C#CCOC[C@@H](O)CNc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001251890705	825802009	/nfs/dbraw/zinc/80/20/09/825802009.db2.gz	GGTWPHFYJSLRPI-LURJTMIESA-N	-1	1	279.256	-0.862	20	30		CBEDMM
COC(=O)CS(=O)(=O)[N-]C1(C#N)CCOCC1	ZINC001259033019	826089094	/nfs/dbraw/zinc/08/90/94/826089094.db2.gz	WVVGJWKEPYQCGJ-UHFFFAOYSA-N	-1	1	262.287	-0.848	20	30		CBEDMM
Cc1cccc(CS(=O)(=O)[N-][C@@H](C#N)C(N)=O)c1	ZINC001259751855	826098184	/nfs/dbraw/zinc/09/81/84/826098184.db2.gz	QJEWDEHHTPKNRX-JTQLQIEISA-N	-1	1	267.310	-0.208	20	30		CBEDMM
Cc1cccc(CS(=O)(=O)[N-][C@H](C#N)C(N)=O)c1	ZINC001259751856	826098200	/nfs/dbraw/zinc/09/82/00/826098200.db2.gz	QJEWDEHHTPKNRX-SNVBAGLBSA-N	-1	1	267.310	-0.208	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)CCc1ccc(F)cc1)C(N)=O	ZINC001259764096	826098231	/nfs/dbraw/zinc/09/82/31/826098231.db2.gz	IOIOWDAHKDSEDF-JTQLQIEISA-N	-1	1	285.300	-0.335	20	30		CBEDMM
C=CCN1CC[C@@]2(CCN(C(=O)Cc3nn[n-]n3)C2)C1=O	ZINC001269576431	827519710	/nfs/dbraw/zinc/51/97/10/827519710.db2.gz	LWOZLLREMVOKKQ-ZDUSSCGKSA-N	-1	1	290.327	-0.621	20	30		CBEDMM
C#CCN1CC2(CN(Cc3ccncc3[O-])C2)OCC1=O	ZINC001273080192	827863333	/nfs/dbraw/zinc/86/33/33/827863333.db2.gz	NCJWZSJNDUQHSQ-UHFFFAOYSA-N	-1	1	287.319	-0.166	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NCC1(NCC#N)CC1	ZINC001277225475	828180007	/nfs/dbraw/zinc/18/00/07/828180007.db2.gz	SUMFRBAMLWWJIC-UHFFFAOYSA-N	-1	1	293.283	-0.728	20	30		CBEDMM
N#Cc1ccc(C(=O)N([O-])C(=N)c2nonc2N)[nH]1	ZINC001199676668	884739170	/nfs/dbraw/zinc/73/91/70/884739170.db2.gz	DZNOTUHRHDWWHE-UHFFFAOYSA-N	-1	1	261.201	-0.291	20	30		CBEDMM
Cc1cc([N-]N=C2C(=O)NC(=O)NC2=O)nc(C)n1	ZINC001343846928	889973004	/nfs/dbraw/zinc/97/30/04/889973004.db2.gz	KHJDSVSRHDIKTL-UHFFFAOYSA-N	-1	1	262.229	-0.773	20	30		CBEDMM
C[C@@H](CC#N)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001327925058	885527344	/nfs/dbraw/zinc/52/73/44/885527344.db2.gz	ZYINMUUMBTUPMB-YUMQZZPRSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
C[C@@H](CC#N)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001327925052	885528083	/nfs/dbraw/zinc/52/80/83/885528083.db2.gz	ZYINMUUMBTUPMB-JGVFFNPUSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
CC(=O)NCC1CCC(N=NC2=NCC(=O)[N-]2)CC1	ZINC001330107973	886358815	/nfs/dbraw/zinc/35/88/15/886358815.db2.gz	DZAJHFGVCJVQIO-UHFFFAOYSA-N	-1	1	265.317	-0.256	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N(C)C[C@H](C)c1nn[n-]n1	ZINC001447359481	913062176	/nfs/dbraw/zinc/06/21/76/913062176.db2.gz	GXDYFAITHBZEOY-DTWKUNHWSA-N	-1	1	251.290	-0.200	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N(C)C[C@@H](C)c1nn[n-]n1	ZINC001447359480	913063246	/nfs/dbraw/zinc/06/32/46/913063246.db2.gz	GXDYFAITHBZEOY-BDAKNGLRSA-N	-1	1	251.290	-0.200	20	30		CBEDMM
C#CCCCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001333266429	887576208	/nfs/dbraw/zinc/57/62/08/887576208.db2.gz	QKUFNXYHPBSBLC-UHFFFAOYSA-N	-1	1	263.301	-0.187	20	30		CBEDMM
C#C[C@H](C)N(C)c1nnc(-c2nnn[n-]2)n1CCOC	ZINC001341601350	889632059	/nfs/dbraw/zinc/63/20/59/889632059.db2.gz	KBRDCGSNEWDJSI-QMMMGPOBSA-N	-1	1	276.304	-0.438	20	30		CBEDMM
C#C[C@H](C)N(C)c1nnc(-c2nn[n-]n2)n1CCOC	ZINC001341601350	889632066	/nfs/dbraw/zinc/63/20/66/889632066.db2.gz	KBRDCGSNEWDJSI-QMMMGPOBSA-N	-1	1	276.304	-0.438	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(-c2nnn[n-]2)n1CC	ZINC001342593231	889799126	/nfs/dbraw/zinc/79/91/26/889799126.db2.gz	ZGOWLVZYSHFIML-UHFFFAOYSA-N	-1	1	270.300	-0.059	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(-c2nn[n-]n2)n1CC	ZINC001342593231	889799135	/nfs/dbraw/zinc/79/91/35/889799135.db2.gz	ZGOWLVZYSHFIML-UHFFFAOYSA-N	-1	1	270.300	-0.059	20	30		CBEDMM
N#CC1(CC(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CC1	ZINC001343916519	889977757	/nfs/dbraw/zinc/97/77/57/889977757.db2.gz	MOJHRDUXCKUNQY-MRVPVSSYSA-N	-1	1	262.273	-0.207	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1n[n-]c(C)n1	ZINC001345378508	890124359	/nfs/dbraw/zinc/12/43/59/890124359.db2.gz	VFOHMQKBTTZCHU-ZCFIWIBFSA-N	-1	1	258.303	-0.422	20	30		CBEDMM
C#C[C@@H](CO)NC(=O)c1c(C)[nH]c(=O)[n-]c1=S	ZINC001347135228	890412592	/nfs/dbraw/zinc/41/25/92/890412592.db2.gz	KMFRTMKORYJUMQ-LURJTMIESA-N	-1	1	253.283	-0.497	20	30		CBEDMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)NCC#CCO	ZINC001347543694	890480475	/nfs/dbraw/zinc/48/04/75/890480475.db2.gz	AITIPQHFYZDMDR-UHFFFAOYSA-N	-1	1	253.283	-0.495	20	30		CBEDMM
C=CCC[C@@H](CO)NC(=O)CCCc1nn[n-]n1	ZINC001449431564	913580041	/nfs/dbraw/zinc/58/00/41/913580041.db2.gz	ZPCSPEGAJLNQKG-VIFPVBQESA-N	-1	1	253.306	-0.034	20	30		CBEDMM
Cc1cc(CNC(=O)Cn2cc(C#N)c(=O)[n-]c2=O)n[nH]1	ZINC001361834528	892267203	/nfs/dbraw/zinc/26/72/03/892267203.db2.gz	RZESGDJYWUHNLM-UHFFFAOYSA-N	-1	1	288.267	-0.832	20	30		CBEDMM
Cc1cnc(C(=O)N[C@@H]2CCN(O)C2=O)c([O-])c1	ZINC001450153464	913652262	/nfs/dbraw/zinc/65/22/62/913652262.db2.gz	CXTZRDLXYGNQCU-SSDOTTSWSA-N	-1	1	251.242	-0.184	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)cn1	ZINC001362384135	892640943	/nfs/dbraw/zinc/64/09/43/892640943.db2.gz	CPRNHPGGJLVKCD-UHFFFAOYSA-N	-1	1	299.294	-0.410	20	30		CBEDMM
Cc1cc(C#N)c(=O)[n-]c1C(=O)NCc1n[nH]c(=O)n1C	ZINC001362609783	892838391	/nfs/dbraw/zinc/83/83/91/892838391.db2.gz	FMZMBWMKBXCUNL-UHFFFAOYSA-N	-1	1	288.267	-0.269	20	30		CBEDMM
C[C@@H]1CN2CCN1C[C@@H]2C(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC001362612101	892842293	/nfs/dbraw/zinc/84/22/93/892842293.db2.gz	KCOMZECJNDXIGY-LDYMZIIASA-N	-1	1	285.311	-0.520	20	30		CBEDMM
Cc1[nH]c(C#N)cc1C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001362762837	893006060	/nfs/dbraw/zinc/00/60/60/893006060.db2.gz	WTAHWYVOIRFEEG-SNVBAGLBSA-N	-1	1	287.283	-0.078	20	30		CBEDMM
COC[C@@H](NC(=O)c1cc(C)c(C#N)cn1)c1nn[n-]n1	ZINC001362907347	893159127	/nfs/dbraw/zinc/15/91/27/893159127.db2.gz	GTNYPAFFMWYYCC-SNVBAGLBSA-N	-1	1	287.283	-0.108	20	30		CBEDMM
CS(C)(=O)=NC(=O)C[N-]S(=O)(=O)CC1(C#N)CC1	ZINC001363997542	894136756	/nfs/dbraw/zinc/13/67/56/894136756.db2.gz	IXXXTIALHNYSKX-UHFFFAOYSA-N	-1	1	293.370	-0.536	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@@H]2COC[C@@H]2O)CCCC1	ZINC001365724809	895107463	/nfs/dbraw/zinc/10/74/63/895107463.db2.gz	FKHJQQAMJUQFOK-ZJUUUORDSA-N	-1	1	274.342	-0.251	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@@H](O)CNC(=O)c1ncccc1[O-]	ZINC001452333859	913974354	/nfs/dbraw/zinc/97/43/54/913974354.db2.gz	LPAVZVCNRWMOGJ-RKDXNWHRSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@@H](O)CNC(=O)c1ncccc1[O-]	ZINC001452333843	913975910	/nfs/dbraw/zinc/97/59/10/913975910.db2.gz	LPAVZVCNRWMOGJ-DTWKUNHWSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C=C(CO)C(=O)N[C@@H](CCSC)c1nn[n-]n1	ZINC001453783157	914140000	/nfs/dbraw/zinc/14/00/00/914140000.db2.gz	RLDGUAAANUBNFP-ZETCQYMHSA-N	-1	1	257.319	-0.341	20	30		CBEDMM
C=C(CCC(=O)OC)C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001454553192	914219174	/nfs/dbraw/zinc/21/91/74/914219174.db2.gz	KJHXPNMHCVWQHH-SECBINFHSA-N	-1	1	295.299	-0.391	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@H](CO)[C@H](CO)C2)cc1[O-]	ZINC001454999357	914278625	/nfs/dbraw/zinc/27/86/25/914278625.db2.gz	LAQUTYUIOYCKDA-TXEJJXNPSA-N	-1	1	276.292	-0.063	20	30		CBEDMM
C[C@@H](C(=O)N1CC[C@@H](c2nn[n-]n2)C1)n1cnc(C#N)n1	ZINC001455128894	914293797	/nfs/dbraw/zinc/29/37/97/914293797.db2.gz	CWDHJBWGWMSZNC-JGVFFNPUSA-N	-1	1	287.287	-0.760	20	30		CBEDMM
C[C@@H](C#N)C(=O)N(C)[C@@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001400707294	902001561	/nfs/dbraw/zinc/00/15/61/902001561.db2.gz	XTEWXNJYASOAAZ-VHSXEESVSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC[C@](F)(C#N)C1	ZINC001412038093	904425833	/nfs/dbraw/zinc/42/58/33/904425833.db2.gz	WGIIHBGQHOVSCI-NSHDSACASA-N	-1	1	282.231	-0.026	20	30		CBEDMM
N#Cc1cc(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)co1	ZINC001412053778	904436109	/nfs/dbraw/zinc/43/61/09/904436109.db2.gz	BUBWPEBBXNEQFH-UHFFFAOYSA-N	-1	1	288.267	-0.212	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CO)[C@H]2CCOC2)o1	ZINC001414240390	905379262	/nfs/dbraw/zinc/37/92/62/905379262.db2.gz	RMJCEUKWOKKVPM-WPRPVWTQSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
Cc1cc(S(=O)(=O)[N-]CCn2cnc(C#N)n2)sn1	ZINC001414258777	905383821	/nfs/dbraw/zinc/38/38/21/905383821.db2.gz	RUWAKWJIVCTYMO-UHFFFAOYSA-N	-1	1	298.353	-0.107	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H](CO)c2ncc[nH]2)o1	ZINC001424748201	908497446	/nfs/dbraw/zinc/49/74/46/908497446.db2.gz	RTTFBQPGLADAOJ-MRVPVSSYSA-N	-1	1	282.281	-0.114	20	30		CBEDMM
N#C[C@]1(NC(=O)CCc2nn[n-]n2)CCSC1	ZINC001464722242	915003572	/nfs/dbraw/zinc/00/35/72/915003572.db2.gz	OVGBFJSOBHHYIY-SECBINFHSA-N	-1	1	252.303	-0.352	20	30		CBEDMM
Cn1cnnc1[C@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001464464668	914981892	/nfs/dbraw/zinc/98/18/92/914981892.db2.gz	OEJNBQLIAJYYPZ-QMMMGPOBSA-N	-1	1	297.296	-0.708	20	30		CBEDMM
N#C[C@@H]1COCCN1Cc1nc2c(c(=O)[n-]1)COCC2	ZINC001473229257	915799739	/nfs/dbraw/zinc/79/97/39/915799739.db2.gz	PXSCJAOPBNOPHM-SECBINFHSA-N	-1	1	276.296	-0.021	20	30		CBEDMM
CC#CCN(CCNC(=O)c1n[nH]c(=O)[n-]c1=O)C1CC1	ZINC001481177886	916745739	/nfs/dbraw/zinc/74/57/39/916745739.db2.gz	KDIOPDNZMQWVTC-UHFFFAOYSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@H](C)N(C)CC#N	ZINC001485373618	918097524	/nfs/dbraw/zinc/09/75/24/918097524.db2.gz	SYPMZQHYRQZYTA-ZETCQYMHSA-N	-1	1	295.299	-0.530	20	30		CBEDMM
C=CCOCC(=O)N1C[C@@H](NCc2n[nH]c(=O)[n-]2)C[C@@H]1C	ZINC001486105267	918366372	/nfs/dbraw/zinc/36/63/72/918366372.db2.gz	OZULLGSEDUMHJP-UWVGGRQHSA-N	-1	1	295.343	-0.208	20	30		CBEDMM
CC(C)C#CC(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001490822329	918976827	/nfs/dbraw/zinc/97/68/27/918976827.db2.gz	AVECOJMAQSDLIN-JTQLQIEISA-N	-1	1	277.328	-0.140	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)NC[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001491442683	919165989	/nfs/dbraw/zinc/16/59/89/919165989.db2.gz	UQVFPXVVIXDVHT-PELKAZGASA-N	-1	1	283.332	-0.568	20	30		CBEDMM
C#CCN(CCNC(=O)c1n[nH]c(=O)[n-]c1=O)C1CC1	ZINC001493385279	919542840	/nfs/dbraw/zinc/54/28/40/919542840.db2.gz	FJXZTRFPZIUVGN-UHFFFAOYSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N(C)[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001496054793	920018409	/nfs/dbraw/zinc/01/84/09/920018409.db2.gz	FKOQSRARPXCLMA-RNCFNFMXSA-N	-1	1	297.359	-0.226	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001498736691	920632000	/nfs/dbraw/zinc/63/20/00/920632000.db2.gz	SPOVVFHRPFQBKC-IONNQARKSA-N	-1	1	278.316	-0.346	20	30		CBEDMM
C#CCN(C)c1nnc(-c2noc(=O)[n-]2)n1CC=C	ZINC001520210280	922299199	/nfs/dbraw/zinc/29/91/99/922299199.db2.gz	UWJKMKLDXCUCJB-UHFFFAOYSA-N	-1	1	260.257	-0.123	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC001556832782	924086414	/nfs/dbraw/zinc/08/64/14/924086414.db2.gz	IKODNDHHPZZXKK-VIFPVBQESA-N	-1	1	277.280	-0.983	20	30		CBEDMM
Cn1[n-]c(CN2CCN(c3ccc(C#N)cn3)CC2)nc1=O	ZINC000329369501	136380086	/nfs/dbraw/zinc/38/00/86/136380086.db2.gz	AJYPGZGXIYCSLS-UHFFFAOYSA-N	-1	1	299.338	-0.303	20	30		CBEDMM
Cn1c([O-])ncc(/C([O-])=N\C[C@@H]2CC[N@@H+](C)C2)c1=O	ZINC000331253788	290126997	/nfs/dbraw/zinc/12/69/97/290126997.db2.gz	VYIFQTXCJAJUCU-QMMMGPOBSA-N	-1	1	266.301	-0.258	20	30		CBEDMM
C#CCNC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000104824197	351791075	/nfs/dbraw/zinc/79/10/75/351791075.db2.gz	JZYLWLNFIFIBBH-UHFFFAOYSA-N	-1	1	258.281	-0.069	20	30		CBEDMM
C=CCN1CC[C@H]([N@@H+]2CCC[C@]3(C2)NC(=O)NC3=O)C1=O	ZINC000281210878	352599530	/nfs/dbraw/zinc/59/95/30/352599530.db2.gz	DDVSUGLJKHVRPW-IINYFYTJSA-N	-1	1	292.339	-0.553	20	30		CBEDMM
C=C(C)[C@H]1OCC[C@H]1C(=O)NN1CC(=O)[N-]C1=O	ZINC000279483486	352583179	/nfs/dbraw/zinc/58/31/79/352583179.db2.gz	KZZMRSNGMWXUQB-VXNVDRBHSA-N	-1	1	253.258	-0.449	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCN2CCOCC2)o1	ZINC000286597624	352646835	/nfs/dbraw/zinc/64/68/35/352646835.db2.gz	SOUFXKNKLKPYNS-UHFFFAOYSA-N	-1	1	285.325	-0.238	20	30		CBEDMM
C[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)N(C)C	ZINC000287508801	352657659	/nfs/dbraw/zinc/65/76/59/352657659.db2.gz	UWDJHCLAHQRPRY-ZETCQYMHSA-N	-1	1	271.298	-0.094	20	30		CBEDMM
COC(=O)N1CC([N-]S(=O)(=O)c2ccc(C#N)o2)C1	ZINC000287881771	352661230	/nfs/dbraw/zinc/66/12/30/352661230.db2.gz	QTDPXYOMOGYYAC-UHFFFAOYSA-N	-1	1	285.281	-0.120	20	30		CBEDMM
COC[C@@](C)([N-]S(=O)(=O)N(C)CCC#N)C(=O)OC	ZINC000340884095	353190607	/nfs/dbraw/zinc/19/06/07/353190607.db2.gz	LIFUMRNJUMEDCX-SNVBAGLBSA-N	-1	1	293.345	-0.756	20	30		CBEDMM
Cc1nc(S(=O)(=O)[N-]CC(=O)NCC#N)sc1C	ZINC000352533679	353490389	/nfs/dbraw/zinc/49/03/89/353490389.db2.gz	USWJSXOVNIXGIL-UHFFFAOYSA-N	-1	1	288.354	-0.322	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000353258540	353530702	/nfs/dbraw/zinc/53/07/02/353530702.db2.gz	USFPKCBKIMGDIH-UHFFFAOYSA-N	-1	1	285.263	-0.707	20	30		CBEDMM
N#CCC1(O)CN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C1	ZINC000356572915	353598765	/nfs/dbraw/zinc/59/87/65/353598765.db2.gz	FIBXQQMBKYEFEE-UHFFFAOYSA-N	-1	1	278.224	-0.204	20	30		CBEDMM
C=C[C@@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000356857516	353599931	/nfs/dbraw/zinc/59/99/31/353599931.db2.gz	RUPBLDPXBCRISS-QMMMGPOBSA-N	-1	1	265.269	-0.820	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)N1CCCC1)C(=O)OC	ZINC000360611540	353658594	/nfs/dbraw/zinc/65/85/94/353658594.db2.gz	DXXGWXPMRFNGTJ-SNVBAGLBSA-N	-1	1	292.357	-0.339	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@@H](COC)C(=O)OC	ZINC000435440222	354255253	/nfs/dbraw/zinc/25/52/53/354255253.db2.gz	USYCZLDTITTZRD-QMMMGPOBSA-N	-1	1	251.304	-0.330	20	30		CBEDMM
C=CCNC(=O)CNC(=O)C(=O)c1ccc([O-])cc1	ZINC000437001628	354255991	/nfs/dbraw/zinc/25/59/91/354255991.db2.gz	WHEBJGSLYCEODF-UHFFFAOYSA-N	-1	1	262.265	-0.007	20	30		CBEDMM
COCCN(CC#N)C(=O)CNC(=O)c1ncccc1[O-]	ZINC000457204262	354369844	/nfs/dbraw/zinc/36/98/44/354369844.db2.gz	OKLMFKQKIUWWSE-UHFFFAOYSA-N	-1	1	292.295	-0.484	20	30		CBEDMM
CCS(=O)(=O)NCCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000589168444	355065652	/nfs/dbraw/zinc/06/56/52/355065652.db2.gz	JKRWTFYDGMKCFV-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCCCS(N)(=O)=O)c1	ZINC000589169419	355065759	/nfs/dbraw/zinc/06/57/59/355065759.db2.gz	UZEJABYRNOBSLB-UHFFFAOYSA-N	-1	1	283.309	-0.328	20	30		CBEDMM
Cn1nnnc1CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000589207787	355066242	/nfs/dbraw/zinc/06/62/42/355066242.db2.gz	PWQWPSFJTHWGRY-UHFFFAOYSA-N	-1	1	258.241	-0.283	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC[C@@]2(O)CCOC2)o1	ZINC000593637485	355213462	/nfs/dbraw/zinc/21/34/62/355213462.db2.gz	PPWQQCUNCURXNN-LLVKDONJSA-N	-1	1	286.309	-0.029	20	30		CBEDMM
CC(CO)(CO)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000593736137	355217556	/nfs/dbraw/zinc/21/75/56/355217556.db2.gz	GZCAEHMJVAXYKU-UHFFFAOYSA-N	-1	1	264.281	-0.015	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CCC(=O)N2)o1	ZINC000594868124	355265016	/nfs/dbraw/zinc/26/50/16/355265016.db2.gz	YBGUCXVETFUJKE-ZETCQYMHSA-N	-1	1	269.282	-0.292	20	30		CBEDMM
CS(=O)(=O)NC1CN(C(=O)c2cc([O-])cc(C#N)c2)C1	ZINC000600328174	355537762	/nfs/dbraw/zinc/53/77/62/355537762.db2.gz	ZIDNREGCATXMIB-UHFFFAOYSA-N	-1	1	295.320	-0.363	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N(CCO)CCOCCO)c1	ZINC000600118099	355527427	/nfs/dbraw/zinc/52/74/27/355527427.db2.gz	YIEFZYOYHSADED-UHFFFAOYSA-N	-1	1	294.307	-0.293	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@](C)(CO)C(=O)OC	ZINC000601436447	355596911	/nfs/dbraw/zinc/59/69/11/355596911.db2.gz	HJFIDMVOAFFPSZ-SNVBAGLBSA-N	-1	1	265.331	-0.204	20	30		CBEDMM
Cn1nnnc1CCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000615430339	356028316	/nfs/dbraw/zinc/02/83/16/356028316.db2.gz	SSTCDLGHLSAGFZ-UHFFFAOYSA-N	-1	1	272.268	-0.240	20	30		CBEDMM
CCN(C[C@H](C)C#N)S(=O)(=O)[N-][C@H]1COCCC1=O	ZINC000625492047	356469514	/nfs/dbraw/zinc/46/95/14/356469514.db2.gz	ISLYDLVBQAFPPL-ZJUUUORDSA-N	-1	1	289.357	-0.340	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2COCCC2=O)o1	ZINC000625491425	356469722	/nfs/dbraw/zinc/46/97/22/356469722.db2.gz	DIFWNALQRGCKHF-QMMMGPOBSA-N	-1	1	270.266	-0.212	20	30		CBEDMM
O=S(=O)([N-]CC#CCO)c1c[nH]nc1C(F)(F)F	ZINC000632515357	356997837	/nfs/dbraw/zinc/99/78/37/356997837.db2.gz	AYEYZPWHKAPEEV-UHFFFAOYSA-N	-1	1	283.231	-0.298	20	30		CBEDMM
C=CCN1CC[C@@H](N(C)C(=O)CCCc2nn[n-]n2)C1=O	ZINC000635892017	357225289	/nfs/dbraw/zinc/22/52/89/357225289.db2.gz	RBQISFCCTAEHGW-SNVBAGLBSA-N	-1	1	292.343	-0.232	20	30		CBEDMM
C[C@H](CC(N)=O)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344519128	217218113	/nfs/dbraw/zinc/21/81/13/217218113.db2.gz	SKSGBLAXBHWZSK-ZCFIWIBFSA-N	-1	1	257.271	-0.307	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CO)[C@H]2CCCO2)o1	ZINC000344760233	217302392	/nfs/dbraw/zinc/30/23/92/217302392.db2.gz	BKYVXOYKUUNXGS-VHSXEESVSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000344180575	373056339	/nfs/dbraw/zinc/05/63/39/373056339.db2.gz	PZCOBUVPYDLXRH-UHFFFAOYSA-N	-1	1	258.237	-0.367	20	30		CBEDMM
C=CC[C@@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000116904975	220204813	/nfs/dbraw/zinc/20/48/13/220204813.db2.gz	AAGQAWXSEIIOFJ-MRVPVSSYSA-N	-1	1	287.341	-0.673	20	30		CBEDMM
COC(=O)C[C@@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000264759640	220264068	/nfs/dbraw/zinc/26/40/68/220264068.db2.gz	XSHGMEWMNHWTHL-MRVPVSSYSA-N	-1	1	292.313	-0.686	20	30		CBEDMM
CN1C[C@@H](NC(=O)c2ccc(C#N)c([O-])c2)C(=O)N1	ZINC000442809879	208368348	/nfs/dbraw/zinc/36/83/48/208368348.db2.gz	MECYQNDEQRFTBY-SECBINFHSA-N	-1	1	260.253	-0.661	20	30		CBEDMM
C=CCN1CC[C@@H]([N@@H+]2CCC[C@]3(C2)NC(=O)NC3=O)C1=O	ZINC000281210884	220282239	/nfs/dbraw/zinc/28/22/39/220282239.db2.gz	DDVSUGLJKHVRPW-QMTHXVAHSA-N	-1	1	292.339	-0.553	20	30		CBEDMM
C=CCNC(=O)C[N@@H+]1CCC[C@@H](c2nc(=O)[nH][nH]2)C1	ZINC000289175211	220303579	/nfs/dbraw/zinc/30/35/79/220303579.db2.gz	FPIHLRGDMFYEQZ-SECBINFHSA-N	-1	1	265.317	-0.420	20	30		CBEDMM
N#C[C@@H]1CN(C(=O)CNC(=O)c2ncccc2[O-])CCO1	ZINC000337898542	220399843	/nfs/dbraw/zinc/39/98/43/220399843.db2.gz	GPEIDOYVPSVSPQ-SECBINFHSA-N	-1	1	290.279	-0.732	20	30		CBEDMM
COC(=O)[C@@H]([N-]S(=O)(=O)CCCC#N)[C@@H](C)O	ZINC000344538530	225082041	/nfs/dbraw/zinc/08/20/41/225082041.db2.gz	BALYDDRQXPNIIZ-SFYZADRCSA-N	-1	1	264.303	-0.868	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@@]2(C(N)=O)CCOC2)CCC1	ZINC000580094775	327697038	/nfs/dbraw/zinc/69/70/38/327697038.db2.gz	VNEHKAXNOFFHTF-NSHDSACASA-N	-1	1	287.341	-0.756	20	30		CBEDMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]C1(C#N)CC1	ZINC000535138859	328392123	/nfs/dbraw/zinc/39/21/23/328392123.db2.gz	VMWSAXMFUCNOFH-UHFFFAOYSA-N	-1	1	284.297	-0.079	20	30		CBEDMM
CC(F)(F)C[N-]S(=O)(=O)N1CCO[C@H](C#N)C1	ZINC000559130827	327142645	/nfs/dbraw/zinc/14/26/45/327142645.db2.gz	CXPBRWFFWVVACU-SSDOTTSWSA-N	-1	1	269.273	-0.300	20	30		CBEDMM
C#C[C@@H](CCC)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000233295323	333350884	/nfs/dbraw/zinc/35/08/84/333350884.db2.gz	GQRATZGODQVIJT-VIFPVBQESA-N	-1	1	299.352	-0.836	20	30		CBEDMM
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)NCC#CCO	ZINC000565901265	334607882	/nfs/dbraw/zinc/60/78/82/334607882.db2.gz	IUPVXZHPSFATTQ-UHFFFAOYSA-N	-1	1	288.307	-0.294	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@@H](CC)OC)C(=O)OC	ZINC000817142461	582489824	/nfs/dbraw/zinc/48/98/24/582489824.db2.gz	SIOCBLOQUQQCFO-NXEZZACHSA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C=CCSCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000727852773	582142350	/nfs/dbraw/zinc/14/23/50/582142350.db2.gz	CGWJXUHZGVJGME-UHFFFAOYSA-N	-1	1	283.353	-0.038	20	30		CBEDMM
C=CCOCC(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000732090045	582156242	/nfs/dbraw/zinc/15/62/42/582156242.db2.gz	GTYLONZPYAHIHQ-QMMMGPOBSA-N	-1	1	253.262	-0.698	20	30		CBEDMM
CN(C(=O)CCn1cc[n-]c(=O)c1=O)C1(C#N)CCC1	ZINC000733137964	582161509	/nfs/dbraw/zinc/16/15/09/582161509.db2.gz	AYFHOGGMHIVDIX-UHFFFAOYSA-N	-1	1	276.296	-0.169	20	30		CBEDMM
C#CCCNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735374661	582181270	/nfs/dbraw/zinc/18/12/70/582181270.db2.gz	LHNCNZXSLFMSJU-UHFFFAOYSA-N	-1	1	278.297	-0.437	20	30		CBEDMM
C#CCCNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735374661	582181271	/nfs/dbraw/zinc/18/12/71/582181271.db2.gz	LHNCNZXSLFMSJU-UHFFFAOYSA-N	-1	1	278.297	-0.437	20	30		CBEDMM
C#CCN1CCN(C(=O)c2ccc(-c3nnn[n-]3)nc2)CC1	ZINC000735381710	582181467	/nfs/dbraw/zinc/18/14/67/582181467.db2.gz	PUBGRMHXBMMTRB-UHFFFAOYSA-N	-1	1	297.322	-0.347	20	30		CBEDMM
C#CCN1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1	ZINC000735381710	582181468	/nfs/dbraw/zinc/18/14/68/582181468.db2.gz	PUBGRMHXBMMTRB-UHFFFAOYSA-N	-1	1	297.322	-0.347	20	30		CBEDMM
C=CC[C@@H](C)Nc1c(-c2nn[n-]n2)c(=O)n(C)c(=O)n1C	ZINC000735409479	582181994	/nfs/dbraw/zinc/18/19/94/582181994.db2.gz	FVSJERNKGKAKLQ-SSDOTTSWSA-N	-1	1	291.315	-0.359	20	30		CBEDMM
C[C@@H](CC#N)NS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735964423	582192457	/nfs/dbraw/zinc/19/24/57/582192457.db2.gz	ZMLNAEBOAYAMGO-ZETCQYMHSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
C[C@@H](CC#N)NS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735964423	582192458	/nfs/dbraw/zinc/19/24/58/582192458.db2.gz	ZMLNAEBOAYAMGO-ZETCQYMHSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
C#CCN1CCC(C(=O)N(CCOC)CC(=O)[O-])CC1	ZINC000736080297	582195619	/nfs/dbraw/zinc/19/56/19/582195619.db2.gz	SGLCLCNTPGXRHJ-UHFFFAOYSA-N	-1	1	282.340	-0.109	20	30		CBEDMM
COc1cccc(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)n1	ZINC000737132292	582234629	/nfs/dbraw/zinc/23/46/29/582234629.db2.gz	JBXHPTPKUDZRND-UHFFFAOYSA-N	-1	1	297.282	-0.031	20	30		CBEDMM
C=CCN(CCNS(=O)(=O)CC)CC(=O)[O-]	ZINC000737534172	582242041	/nfs/dbraw/zinc/24/20/41/582242041.db2.gz	GLSYFZKGXJWICO-UHFFFAOYSA-N	-1	1	250.320	-0.502	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)C[C@@H]2CCOC2)nc1-c1nn[nH]n1	ZINC000737705986	582247851	/nfs/dbraw/zinc/24/78/51/582247851.db2.gz	SDIJOFHCAKGKCL-LURJTMIESA-N	-1	1	288.271	-0.173	20	30		CBEDMM
CC(C)(C)[C@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000754390768	582299323	/nfs/dbraw/zinc/29/93/23/582299323.db2.gz	ARDRJVVAQJPPRY-VIFPVBQESA-N	-1	1	278.312	-0.019	20	30		CBEDMM
O=c1nc(NN=Cc2cnn3cccnc23)nc2[nH][n-]cc1-2	ZINC000755704376	582302188	/nfs/dbraw/zinc/30/21/88/582302188.db2.gz	SGOXGPRWAZJXHL-UHFFFAOYSA-N	-1	1	295.266	-0.079	20	30		CBEDMM
C#CCCCC(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC000760810662	582313579	/nfs/dbraw/zinc/31/35/79/582313579.db2.gz	QWRXYEQEAPYHRX-UHFFFAOYSA-N	-1	1	256.287	-0.050	20	30		CBEDMM
C#CCCCC(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC000760810662	582313580	/nfs/dbraw/zinc/31/35/80/582313580.db2.gz	QWRXYEQEAPYHRX-UHFFFAOYSA-N	-1	1	256.287	-0.050	20	30		CBEDMM
C#CCN(C(=O)CCn1cc[n-]c(=O)c1=O)C1CC1	ZINC000764449395	582323314	/nfs/dbraw/zinc/32/33/14/582323314.db2.gz	NUFOGWAJIHFQJW-UHFFFAOYSA-N	-1	1	261.281	-0.449	20	30		CBEDMM
C[C@H]1CC(NC(=O)CCn2cc[n-]c(=O)c2=O)=NO1	ZINC000765385851	582326973	/nfs/dbraw/zinc/32/69/73/582326973.db2.gz	XNCABEDTQWVKRO-ZETCQYMHSA-N	-1	1	266.257	-0.835	20	30		CBEDMM
CC(=NNC1=NC(=O)C(=O)N1)c1ccc(F)cc1[O-]	ZINC000765582894	582328006	/nfs/dbraw/zinc/32/80/06/582328006.db2.gz	BSKAYSDJXTUGGY-UHFFFAOYSA-N	-1	1	264.216	-0.143	20	30		CBEDMM
O=C1N=C(N=NC2CCN(c3ccccn3)CC2)[N-]C1=O	ZINC000765595471	582328473	/nfs/dbraw/zinc/32/84/73/582328473.db2.gz	LIPWERSGJVUFFU-UHFFFAOYSA-N	-1	1	286.295	-0.360	20	30		CBEDMM
C#C[C@@H](C)[N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OC	ZINC000770364876	582338436	/nfs/dbraw/zinc/33/84/36/582338436.db2.gz	RJIBGQRFJXTAQD-ZCFIWIBFSA-N	-1	1	271.298	-0.195	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)O[C@@H](C#N)COC)o1	ZINC000785165720	582375417	/nfs/dbraw/zinc/37/54/17/582375417.db2.gz	XOVBMWJJCGKIOZ-ZETCQYMHSA-N	-1	1	288.281	-0.117	20	30		CBEDMM
CN1C(=O)CN(NC(=O)c2ccc(C#N)c([O-])c2)C1=O	ZINC000785414580	582375837	/nfs/dbraw/zinc/37/58/37/582375837.db2.gz	QKGDEUVADBXEST-UHFFFAOYSA-N	-1	1	274.236	-0.197	20	30		CBEDMM
C#CCNC(=O)COC(=O)c1cc(=O)[n-]c(N(C)C)n1	ZINC000786502770	582378971	/nfs/dbraw/zinc/37/89/71/582378971.db2.gz	ZOOVFDJMPVMZRD-UHFFFAOYSA-N	-1	1	278.268	-0.846	20	30		CBEDMM
CC(CN1Cc2ccccc2C1)N=NC1=NC(=O)C(=O)[N-]1	ZINC000792634748	582396035	/nfs/dbraw/zinc/39/60/35/582396035.db2.gz	IQXFMVCEVQSCSE-UHFFFAOYSA-N	-1	1	285.307	-0.020	20	30		CBEDMM
C#CC(=O)Nc1cc(S(=O)(=O)NC)ccc1[O-]	ZINC000794128773	582403016	/nfs/dbraw/zinc/40/30/16/582403016.db2.gz	HOCGPTYLIAULDJ-UHFFFAOYSA-N	-1	1	254.267	-0.128	20	30		CBEDMM
COC(=O)[C@H]1CCCC(N=NC2=NC(=O)C(=O)[N-]2)C1	ZINC000794921880	582407196	/nfs/dbraw/zinc/40/71/96/582407196.db2.gz	IADORJCQSVXTKL-LURJTMIESA-N	-1	1	266.257	-0.692	20	30		CBEDMM
COC(=O)c1ccc(C(=O)OCC(=O)NCCC#N)[n-]1	ZINC000796346720	582411641	/nfs/dbraw/zinc/41/16/41/582411641.db2.gz	QNKACIWPUPARLM-UHFFFAOYSA-N	-1	1	279.252	-0.012	20	30		CBEDMM
COCC[C@H]1CCCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000799884971	582421014	/nfs/dbraw/zinc/42/10/14/582421014.db2.gz	NLESQDBEEUVZBM-SSDOTTSWSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
CCN(C[C@H](C)C#N)C(=O)COC(=O)c1cn[n-]n1	ZINC000805608176	582434758	/nfs/dbraw/zinc/43/47/58/582434758.db2.gz	ZUVGMLWCZDPNJO-MRVPVSSYSA-N	-1	1	265.273	-0.030	20	30		CBEDMM
CCN(C[C@@H](C)C#N)C(=O)COC(=O)c1cn[n-]n1	ZINC000805608177	582434794	/nfs/dbraw/zinc/43/47/94/582434794.db2.gz	ZUVGMLWCZDPNJO-QMMMGPOBSA-N	-1	1	265.273	-0.030	20	30		CBEDMM
CCO[C@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H]1SC	ZINC000807979247	582440748	/nfs/dbraw/zinc/44/07/48/582440748.db2.gz	DLGAUVIVCOMCLZ-BQBZGAKWSA-N	-1	1	270.314	-0.515	20	30		CBEDMM
C#CCC[C@@H](O)C[N-]S(=O)(=O)c1c(C)onc1N	ZINC000809844335	582446683	/nfs/dbraw/zinc/44/66/83/582446683.db2.gz	XWXGUCNNWOSFJO-MRVPVSSYSA-N	-1	1	273.314	-0.382	20	30		CBEDMM
C#CCO[N-]C(=O)CCc1c(C)nc2nc(N)nn2c1C	ZINC000812783602	582452882	/nfs/dbraw/zinc/45/28/82/582452882.db2.gz	WXMHHKSYXKPOOS-UHFFFAOYSA-N	-1	1	288.311	-0.063	20	30		CBEDMM
CC(CCCO)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC000814842556	582458245	/nfs/dbraw/zinc/45/82/45/582458245.db2.gz	BHGKHVOIWRAEDH-UHFFFAOYSA-N	-1	1	250.262	-0.008	20	30		CBEDMM
Cc1nn(C)c(N2CCOCC2)c1C=NNCC(=O)[O-]	ZINC000814956925	582459502	/nfs/dbraw/zinc/45/95/02/582459502.db2.gz	PTLZRGRSPIUEDM-UHFFFAOYSA-N	-1	1	281.316	-0.427	20	30		CBEDMM
N#C[C@H]1CC[C@@H](NC(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000819632008	582537357	/nfs/dbraw/zinc/53/73/57/582537357.db2.gz	KWNKQWMWBBQCQC-VHSXEESVSA-N	-1	1	276.296	-0.265	20	30		CBEDMM
C=C[C@H](C)Nc1c(-c2nn[n-]n2)c(=O)n(C)c(=O)n1C	ZINC000819729043	582539606	/nfs/dbraw/zinc/53/96/06/582539606.db2.gz	ATFJJTCKEGCOGW-LURJTMIESA-N	-1	1	277.288	-0.750	20	30		CBEDMM
C[C@@H](C#N)CNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000819856329	582544144	/nfs/dbraw/zinc/54/41/44/582544144.db2.gz	IKIXQSPWJAASLV-ZETCQYMHSA-N	-1	1	293.312	-0.300	20	30		CBEDMM
C[C@@H](C#N)CNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000819856329	582544145	/nfs/dbraw/zinc/54/41/45/582544145.db2.gz	IKIXQSPWJAASLV-ZETCQYMHSA-N	-1	1	293.312	-0.300	20	30		CBEDMM
COCCN1CC[C@H](NC(=O)[C@](C)(C#N)CC(=O)[O-])C1	ZINC000820730249	582581844	/nfs/dbraw/zinc/58/18/44/582581844.db2.gz	OYQFOVVPHMJFEA-GWCFXTLKSA-N	-1	1	283.328	-0.172	20	30		CBEDMM
COCCN1CC[C@@H](NC(=O)[C@](C)(C#N)CC(=O)[O-])C1	ZINC000820730255	582581859	/nfs/dbraw/zinc/58/18/59/582581859.db2.gz	OYQFOVVPHMJFEA-MFKMUULPSA-N	-1	1	283.328	-0.172	20	30		CBEDMM
Cc1cc(=O)[nH]c(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)n1	ZINC000822210582	582629258	/nfs/dbraw/zinc/62/92/58/582629258.db2.gz	IYOTVWAPLWFYFH-UHFFFAOYSA-N	-1	1	298.270	-0.631	20	30		CBEDMM
C=CCNC(=O)CNc1ccc(-c2nnn[n-]2)nn1	ZINC000823919587	582682774	/nfs/dbraw/zinc/68/27/74/582682774.db2.gz	KXWKGGLTVLRFEU-UHFFFAOYSA-N	-1	1	260.261	-0.629	20	30		CBEDMM
C=CCNC(=O)CNc1ccc(-c2nn[n-]n2)nn1	ZINC000823919587	582682775	/nfs/dbraw/zinc/68/27/75/582682775.db2.gz	KXWKGGLTVLRFEU-UHFFFAOYSA-N	-1	1	260.261	-0.629	20	30		CBEDMM
CN1CCC[C@H](Cn2cnc(C#N)c2-c2nn[n-]n2)C1=O	ZINC000826028570	582755843	/nfs/dbraw/zinc/75/58/43/582755843.db2.gz	CPIGIAUYVZOYPP-MRVPVSSYSA-N	-1	1	286.299	-0.197	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)nc(N)n1CN1CCCCC1=O	ZINC000826382413	582769851	/nfs/dbraw/zinc/76/98/51/582769851.db2.gz	DELAEMUFFNZHTN-UHFFFAOYSA-N	-1	1	287.287	-0.513	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC000826833834	582790152	/nfs/dbraw/zinc/79/01/52/582790152.db2.gz	JBHPBVARDJKRHO-GMSGAONNSA-N	-1	1	253.262	-0.963	20	30		CBEDMM
C[C@H]1CC(=NC([O-])=C2CCN=C3C2=NNN3C)NO1	ZINC000831398398	582979662	/nfs/dbraw/zinc/97/96/62/582979662.db2.gz	BNOZRQZKSGBMNF-BQBZGAKWSA-N	-1	1	264.289	-0.551	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)N1CCC([C@H](O)C(=O)[O-])CC1	ZINC000833365301	583064190	/nfs/dbraw/zinc/06/41/90/583064190.db2.gz	GDGVCQBAWACHHT-KOLCDFICSA-N	-1	1	268.313	-0.718	20	30		CBEDMM
C#CCOCCNC(=O)N1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833366471	583064434	/nfs/dbraw/zinc/06/44/34/583064434.db2.gz	YKICLYBJWIZPTF-LBPRGKRZSA-N	-1	1	297.355	-0.173	20	30		CBEDMM
C[C@@H](C(=O)N(C)CCC#N)N1CCC([C@H](O)C(=O)[O-])CC1	ZINC000833402772	583066832	/nfs/dbraw/zinc/06/68/32/583066832.db2.gz	VRHRITHHOWMEQU-JQWIXIFHSA-N	-1	1	297.355	-0.096	20	30		CBEDMM
C[C@@H](C(=O)N(C)CCC#N)N1CCC(O)(C(=O)[O-])CC1	ZINC000833402627	583067003	/nfs/dbraw/zinc/06/70/03/583067003.db2.gz	RLCMLCLUBMFDEH-JTQLQIEISA-N	-1	1	283.328	-0.342	20	30		CBEDMM
CO[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)C12CCC2	ZINC000834967728	583138487	/nfs/dbraw/zinc/13/84/87/583138487.db2.gz	QKDVLEBWJRCSAC-SSDOTTSWSA-N	-1	1	250.258	-0.467	20	30		CBEDMM
C#CC[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(=O)OC	ZINC000837946945	583147032	/nfs/dbraw/zinc/14/70/32/583147032.db2.gz	GDXUETXVAMXVEQ-QMMMGPOBSA-N	-1	1	293.235	-0.010	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)c1c[nH]nc1Cl)C(=O)OC	ZINC000841539327	583171503	/nfs/dbraw/zinc/17/15/03/583171503.db2.gz	IPEUIRXZNQXSLU-ZCFIWIBFSA-N	-1	1	291.716	-0.094	20	30		CBEDMM
C#CCN(CC(=O)OC(C)(C)C)Cc1nc(=O)n(C)[n-]1	ZINC000852425516	583545063	/nfs/dbraw/zinc/54/50/63/583545063.db2.gz	RETCAEUMNRREMG-UHFFFAOYSA-N	-1	1	280.328	-0.115	20	30		CBEDMM
CCOC1CCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000853325071	583581530	/nfs/dbraw/zinc/58/15/30/583581530.db2.gz	DFPDTMXACBKKPT-UHFFFAOYSA-N	-1	1	252.274	-0.077	20	30		CBEDMM
C[C@@]1(C#N)CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000856196037	583656865	/nfs/dbraw/zinc/65/68/65/583656865.db2.gz	BWUZTDFOSMCHDP-ZDUSSCGKSA-N	-1	1	276.296	-0.311	20	30		CBEDMM
CON(C)C(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000859413590	583719199	/nfs/dbraw/zinc/71/91/99/583719199.db2.gz	NWKUYEPUACVUFO-SSDOTTSWSA-N	-1	1	287.297	-0.162	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NCC(=O)[N-]2)[C@]12CCCO2	ZINC000863176414	583833004	/nfs/dbraw/zinc/83/30/04/583833004.db2.gz	QEFNLLSGWSMNCY-BXKDBHETSA-N	-1	1	266.301	-0.224	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NCC(=O)[N-]2)[C@H]1SC	ZINC000863177157	583833049	/nfs/dbraw/zinc/83/30/49/583833049.db2.gz	KEZJLABZRWCFOW-VXNVDRBHSA-N	-1	1	256.331	-0.042	20	30		CBEDMM
CON(C)C(=O)CCC(C)N=NC1=NCC(=O)[N-]1	ZINC000863177490	583833365	/nfs/dbraw/zinc/83/33/65/583833365.db2.gz	PBPPUBSSMAOFHL-UHFFFAOYSA-N	-1	1	255.278	-0.762	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NCC(=O)[N-]2)[C@H]1n1cccn1	ZINC000863177274	583833442	/nfs/dbraw/zinc/83/34/42/583833442.db2.gz	LUZBMLGYMZNIFP-MWLCHTKSSA-N	-1	1	276.300	-0.336	20	30		CBEDMM
C#CC[C@@H](COC)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC000863803195	583857586	/nfs/dbraw/zinc/85/75/86/583857586.db2.gz	UIKYTRFECYGMGA-ZETCQYMHSA-N	-1	1	281.268	-0.336	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1nc[nH]c1Br	ZINC000867340533	583949116	/nfs/dbraw/zinc/94/91/16/583949116.db2.gz	AESQAENSILOUIO-RXMQYKEDSA-N	-1	1	294.130	-0.555	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1c[nH]nc1C(F)(F)F	ZINC000867340935	583949240	/nfs/dbraw/zinc/94/92/40/583949240.db2.gz	GEZWZQWYFRVXQA-YFKPBYRVSA-N	-1	1	283.231	-0.299	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-][C@](C)(CO)C(=O)OC	ZINC000867380181	583950339	/nfs/dbraw/zinc/95/03/39/583950339.db2.gz	DLTITAJVCVCWMH-SNVBAGLBSA-N	-1	1	263.315	-0.757	20	30		CBEDMM
CC(C)(C)[S@@](C)(=O)=NS(=O)(=O)[N-]CC#CCO	ZINC000872501866	584056956	/nfs/dbraw/zinc/05/69/56/584056956.db2.gz	KMAJMCRYOSIQLT-MRXNPFEDSA-N	-1	1	282.387	-0.287	20	30		CBEDMM
C#CCC1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCC1	ZINC000886789767	584446628	/nfs/dbraw/zinc/44/66/28/584446628.db2.gz	BZVFLBVRWXJABG-UHFFFAOYSA-N	-1	1	275.308	-0.011	20	30		CBEDMM
C=C1[C@H](C(=O)[N-]OCCOC)[C@H]1C(=O)NOCCOC	ZINC000900954527	584835079	/nfs/dbraw/zinc/83/50/79/584835079.db2.gz	ITPYWBWIYRVJDJ-UWVGGRQHSA-N	-1	1	288.300	-0.823	20	30		CBEDMM
C=C1[C@H](C(=O)NOCCOC)[C@@H]1C(=O)[N-]OCCOC	ZINC000900954522	584835133	/nfs/dbraw/zinc/83/51/33/584835133.db2.gz	ITPYWBWIYRVJDJ-AOOOYVTPSA-N	-1	1	288.300	-0.823	20	30		CBEDMM
C=C1[C@H](C(=O)[N-]OCCOC)[C@@H]1C(=O)NOCCOC	ZINC000900954522	584835135	/nfs/dbraw/zinc/83/51/35/584835135.db2.gz	ITPYWBWIYRVJDJ-AOOOYVTPSA-N	-1	1	288.300	-0.823	20	30		CBEDMM
N#CCN1CCN(c2nccnc2-c2nnn[n-]2)CC1	ZINC000737696279	598796708	/nfs/dbraw/zinc/79/67/08/598796708.db2.gz	PYCIZUAVUNAINY-UHFFFAOYSA-N	-1	1	271.288	-0.698	20	30		CBEDMM
N#CCN1CCN(c2nccnc2-c2nn[n-]n2)CC1	ZINC000737696279	598796709	/nfs/dbraw/zinc/79/67/09/598796709.db2.gz	PYCIZUAVUNAINY-UHFFFAOYSA-N	-1	1	271.288	-0.698	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CC[C@@H](CNC(=O)[O-])C1	ZINC000738494303	601958624	/nfs/dbraw/zinc/95/86/24/601958624.db2.gz	AAJGQHAMJZDHJK-VIFPVBQESA-N	-1	1	284.316	-0.412	20	30		CBEDMM
C#CCN1C[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C(C)(C)C1	ZINC000974779827	613284888	/nfs/dbraw/zinc/28/48/88/613284888.db2.gz	QZWRZSOJUCMMOQ-MRVPVSSYSA-N	-1	1	291.311	-0.644	20	30		CBEDMM
CC#CCN1C[C@H](O)[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC000957985088	613619124	/nfs/dbraw/zinc/61/91/24/613619124.db2.gz	DCWUMGUCRSAKHQ-QWRGUYRKSA-N	-1	1	292.339	-0.530	20	30		CBEDMM
C=CCN1CC([C@@H](C)NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000970060269	613668075	/nfs/dbraw/zinc/66/80/75/613668075.db2.gz	PBFQSQNQGODCTF-SSDOTTSWSA-N	-1	1	279.300	-0.481	20	30		CBEDMM
C[C@@H]1CC2(CC(N=NC3=NC(=O)C(=O)[N-]3)C2)CO1	ZINC000901204628	656317464	/nfs/dbraw/zinc/31/74/64/656317464.db2.gz	GNIVDCKQKVOYOT-TZRNXQDGSA-N	-1	1	250.258	-0.467	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907481504	656512465	/nfs/dbraw/zinc/51/24/65/656512465.db2.gz	WQLYUWJVSXVJOF-IUCAKERBSA-N	-1	1	281.341	-0.146	20	30		CBEDMM
CON=CC(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907479984	656512552	/nfs/dbraw/zinc/51/25/52/656512552.db2.gz	OBPDZCKYGHNYDC-LURJTMIESA-N	-1	1	256.291	-0.552	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-]C[C@@H](C)C#N	ZINC000912541943	657282717	/nfs/dbraw/zinc/28/27/17/657282717.db2.gz	KJIOXNQICDFUCP-LURJTMIESA-N	-1	1	272.286	-0.366	20	30		CBEDMM
CC#CCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC000912547223	657284621	/nfs/dbraw/zinc/28/46/21/657284621.db2.gz	LWORWNPKDFIKPT-UHFFFAOYSA-N	-1	1	271.298	-0.112	20	30		CBEDMM
CC#CCN1CC[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001015117776	657407969	/nfs/dbraw/zinc/40/79/69/657407969.db2.gz	GJRJOLFNXXFFNN-MRVPVSSYSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C=CCN1CC[C@@H](NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001015486837	657444650	/nfs/dbraw/zinc/44/46/50/657444650.db2.gz	IDIYEDUPBTUTDJ-SECBINFHSA-N	-1	1	278.312	-0.524	20	30		CBEDMM
C=CCCOCC(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC000913494278	657465259	/nfs/dbraw/zinc/46/52/59/657465259.db2.gz	DHFRPFORXJGSGE-SECBINFHSA-N	-1	1	267.289	-0.308	20	30		CBEDMM
C#Cc1cncc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)c1	ZINC000913496871	657477744	/nfs/dbraw/zinc/47/77/44/657477744.db2.gz	FVDZIVJMQNJPBM-LLVKDONJSA-N	-1	1	284.279	-0.210	20	30		CBEDMM
CO[C@@H]1CN(CC#N)C[C@H]1NC(=O)c1ncccc1[O-]	ZINC001081578680	806103652	/nfs/dbraw/zinc/10/36/52/806103652.db2.gz	QHFGHVZDXMXLPG-MWLCHTKSSA-N	-1	1	276.296	-0.260	20	30		CBEDMM
C#CCN1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001083421238	806313146	/nfs/dbraw/zinc/31/31/46/806313146.db2.gz	PWGMGLUOLJYNBI-KOLCDFICSA-N	-1	1	261.281	-0.805	20	30		CBEDMM
C#CCCN1CC[C@H]1CNC(=O)c1c[n-]n2c1nccc2=O	ZINC001038777251	801247251	/nfs/dbraw/zinc/24/72/51/801247251.db2.gz	DJXWTJMBTRZBJP-NSHDSACASA-N	-1	1	299.334	-0.150	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@@H]1CCN1CC#N	ZINC001038916482	801266327	/nfs/dbraw/zinc/26/63/27/801266327.db2.gz	DZFDGPFOFVEEBD-ZETCQYMHSA-N	-1	1	293.283	-0.776	20	30		CBEDMM
C#CCN1CC[C@](C)(NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001046536799	801769822	/nfs/dbraw/zinc/76/98/22/801769822.db2.gz	YYDRJRVBOOZKIZ-AWEZNQCLSA-N	-1	1	290.323	-0.687	20	30		CBEDMM
C=CCNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001117413539	812399417	/nfs/dbraw/zinc/39/94/17/812399417.db2.gz	IFDPCNQWBNZAHU-UHFFFAOYSA-N	-1	1	259.269	-0.418	20	30		CBEDMM
C=CCCO[C@@H](C)C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001124488744	813445711	/nfs/dbraw/zinc/44/57/11/813445711.db2.gz	SVOKTUQMLMNKON-VIFPVBQESA-N	-1	1	283.332	-0.303	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1(F)CCOCC1	ZINC001142605322	814724338	/nfs/dbraw/zinc/72/43/38/814724338.db2.gz	WFTJDKUBFDKPMB-UHFFFAOYSA-N	-1	1	273.224	-0.286	20	30		CBEDMM
COC(=O)C[C@@H](C)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001144370848	814775812	/nfs/dbraw/zinc/77/58/12/814775812.db2.gz	OQWZSYBLHUSOQG-YFKPBYRVSA-N	-1	1	285.260	-0.216	20	30		CBEDMM
Cc1cc(=O)n(-c2ccc(C(=O)N[C@H](C#N)C(N)=O)cc2)[n-]1	ZINC001148340105	814940310	/nfs/dbraw/zinc/94/03/10/814940310.db2.gz	JEFFJHSNMRAVOC-LLVKDONJSA-N	-1	1	299.290	-0.094	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1c[nH]c2nccnc12	ZINC001153190583	815153661	/nfs/dbraw/zinc/15/36/61/815153661.db2.gz	LJHOSUGZJZYFMS-UHFFFAOYSA-N	-1	1	288.227	-0.268	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC(C)(C#N)C1	ZINC001156331550	815355671	/nfs/dbraw/zinc/35/56/71/815355671.db2.gz	VGMFEIYHVVUHED-UHFFFAOYSA-N	-1	1	264.241	-0.118	20	30		CBEDMM
C[C@@H](CC#N)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001117433886	812403293	/nfs/dbraw/zinc/40/32/93/812403293.db2.gz	LYWDOHRIWLGAFH-QMMMGPOBSA-N	-1	1	286.295	-0.301	20	30		CBEDMM
O=S(=O)(N=S1(=O)CCCC1)[N-]CC#CCO	ZINC001118942963	812672141	/nfs/dbraw/zinc/67/21/41/812672141.db2.gz	PSPIPOKHRBWYQR-UHFFFAOYSA-N	-1	1	266.344	-0.922	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CCC(=O)OC)C(=O)OC	ZINC001188410038	822341297	/nfs/dbraw/zinc/34/12/97/822341297.db2.gz	SAIMSGJYDXWZAX-QMMMGPOBSA-N	-1	1	277.298	-0.966	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001126366265	813640474	/nfs/dbraw/zinc/64/04/74/813640474.db2.gz	UAGIIZFBQBXWSA-LLVKDONJSA-N	-1	1	269.305	-0.957	20	30		CBEDMM
N#CC1(NC(=O)CCCc2nn[n-]n2)CCOCC1	ZINC001136819918	814573198	/nfs/dbraw/zinc/57/31/98/814573198.db2.gz	HPXIQOJIROKCMC-UHFFFAOYSA-N	-1	1	264.289	-0.289	20	30		CBEDMM
Cn1cc(CCC(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001141857114	814669348	/nfs/dbraw/zinc/66/93/48/814669348.db2.gz	HEKHVAJCTHFYAV-UHFFFAOYSA-N	-1	1	279.260	-0.439	20	30		CBEDMM
C#CC[C@@H](NC(=O)CCCc1nn[n-]n1)C(=O)OC	ZINC001141998334	814679071	/nfs/dbraw/zinc/67/90/71/814679071.db2.gz	MSHSYMRODWRCSC-MRVPVSSYSA-N	-1	1	265.273	-0.797	20	30		CBEDMM
COC1CC(C(=O)N([O-])C(=N)c2nonc2N)C1	ZINC001142561228	814719216	/nfs/dbraw/zinc/71/92/16/814719216.db2.gz	COISWSBBQZYJFD-UHFFFAOYSA-N	-1	1	255.234	-0.380	20	30		CBEDMM
CC(C)[N@@H+](C)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001142582829	814719283	/nfs/dbraw/zinc/71/92/83/814719283.db2.gz	HNULNJSTAYMBQI-UHFFFAOYSA-N	-1	1	256.266	-0.465	20	30		CBEDMM
N#Cc1ccc(NC(=O)C2=C[C@@H](O)[C@@H](O)[C@H](O)C2)c([O-])c1	ZINC001146626316	814842143	/nfs/dbraw/zinc/84/21/43/814842143.db2.gz	DZKQFPFNKJQPIZ-JHJVBQTASA-N	-1	1	290.275	-0.385	20	30		CBEDMM
Cc1nc(C(=O)N([O-])C(=N)c2nonc2N)c[nH]1	ZINC001146862572	814851269	/nfs/dbraw/zinc/85/12/69/814851269.db2.gz	KDSOXUCHMZFBOZ-UHFFFAOYSA-N	-1	1	251.206	-0.460	20	30		CBEDMM
Cn1ccc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001147342328	814889600	/nfs/dbraw/zinc/88/96/00/814889600.db2.gz	HHUGMXNJHBWLRC-UHFFFAOYSA-N	-1	1	251.206	-0.758	20	30		CBEDMM
Cc1cc(=O)c(C(=O)N([O-])C(=N)c2nonc2N)c[nH]1	ZINC001147636108	814906963	/nfs/dbraw/zinc/90/69/63/814906963.db2.gz	VNXVHQHXFITCLS-UHFFFAOYSA-N	-1	1	278.228	-0.495	20	30		CBEDMM
N#Cc1cccnc1Nc1c(O)[nH]c(=O)[n-]c1=S	ZINC001160848637	815679274	/nfs/dbraw/zinc/67/92/74/815679274.db2.gz	YJIUPXLMFPMJHY-LURJTMIESA-N	-1	1	261.266	-0.099	20	30		CBEDMM
C#C[C@@H]1COCCN1C(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC001299187181	816714669	/nfs/dbraw/zinc/71/46/69/816714669.db2.gz	DMEJKMDUYHESPA-SECBINFHSA-N	-1	1	298.320	-0.338	20	30		CBEDMM
C=C1CN(C(=O)c2ccc(S(=O)(=O)[N-]CC(N)=O)o2)C1	ZINC001300666622	816742038	/nfs/dbraw/zinc/74/20/38/816742038.db2.gz	HWFLCVCZYHFYEI-UHFFFAOYSA-N	-1	1	299.308	-0.945	20	30		CBEDMM
C#CC[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC001309666849	816832732	/nfs/dbraw/zinc/83/27/32/816832732.db2.gz	RYUNTCYTCRLSNN-VIFPVBQESA-N	-1	1	287.293	-0.271	20	30		CBEDMM
Cc1ccc(C#N)cc1NC(=O)C(=O)NCc1nn[n-]n1	ZINC001319305026	817188997	/nfs/dbraw/zinc/18/89/97/817188997.db2.gz	SHJQSJKCWGAYFG-UHFFFAOYSA-N	-1	1	285.267	-0.365	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)N(C)CC#N)co1	ZINC001319491670	817210438	/nfs/dbraw/zinc/21/04/38/817210438.db2.gz	WILAODKPZUMCKX-UHFFFAOYSA-N	-1	1	257.271	-0.217	20	30		CBEDMM
C=CCN(Cc1nc(=O)n(C)[n-]1)[C@H]1CCS(=O)(=O)C1	ZINC001320381185	817330301	/nfs/dbraw/zinc/33/03/01/817330301.db2.gz	CFKXHVOLJAHJRP-VIFPVBQESA-N	-1	1	286.357	-0.717	20	30		CBEDMM
C#CCOCCOCC[N-]S(=O)(=O)C(F)F	ZINC001259962659	826113204	/nfs/dbraw/zinc/11/32/04/826113204.db2.gz	OKVAJSYIFRMVRI-UHFFFAOYSA-N	-1	1	257.258	-0.205	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NCCCNCC#N	ZINC001171045142	820346218	/nfs/dbraw/zinc/34/62/18/820346218.db2.gz	DFLKPAIHIIYWJU-UHFFFAOYSA-N	-1	1	281.272	-0.871	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ncccn1	ZINC001177371130	820507651	/nfs/dbraw/zinc/50/76/51/820507651.db2.gz	NIHVCULTRLQGSH-UHFFFAOYSA-N	-1	1	263.217	-0.772	20	30		CBEDMM
COC[C@H](NC(=O)c1ccc(C#N)[nH]1)c1nn[n-]n1	ZINC001177828689	820541667	/nfs/dbraw/zinc/54/16/67/820541667.db2.gz	PLHVPRXSWDJQEB-QMMMGPOBSA-N	-1	1	261.245	-0.483	20	30		CBEDMM
CN1CCCC[C@@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001178690052	820596529	/nfs/dbraw/zinc/59/65/29/820596529.db2.gz	JLASHRRUQJGSFZ-ZCFIWIBFSA-N	-1	1	268.277	-0.321	20	30		CBEDMM
C[C@]1(C#N)CN(C(=O)CCc2nn[n-]n2)CCO1	ZINC001179394432	820625553	/nfs/dbraw/zinc/62/55/53/820625553.db2.gz	YORNGBOCVUWVGD-JTQLQIEISA-N	-1	1	250.262	-0.727	20	30		CBEDMM
CN1CC[C@@H](C(=O)N([O-])C(=N)c2nonc2N)CC1=O	ZINC001180632900	820703711	/nfs/dbraw/zinc/70/37/11/820703711.db2.gz	MWFYYKFUYFSJGL-RXMQYKEDSA-N	-1	1	282.260	-0.937	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(=O)[nH]n1	ZINC001181714931	820816785	/nfs/dbraw/zinc/81/67/85/820816785.db2.gz	ODKLTKMFANYXHA-UHFFFAOYSA-N	-1	1	265.189	-0.539	20	30		CBEDMM
COC(=O)n1ncc(C#N)c1[N-]C(=O)c1nc[nH]n1	ZINC001188699553	823713052	/nfs/dbraw/zinc/71/30/52/823713052.db2.gz	ROBPVRCASBSMPL-UHFFFAOYSA-N	-1	1	261.201	-0.260	20	30		CBEDMM
C#CCOCCC(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001182514203	820925410	/nfs/dbraw/zinc/92/54/10/820925410.db2.gz	MCNDSNKPLYZOEZ-SNVBAGLBSA-N	-1	1	293.327	-0.759	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1C=CN=C2N=CC=C21	ZINC001183583606	821007696	/nfs/dbraw/zinc/00/76/96/821007696.db2.gz	YSGFFKZLHJOMNE-ZCFIWIBFSA-N	-1	1	287.239	-0.252	20	30		CBEDMM
N#C[C@@H](Cc1ccc(O)cc1)C(=O)NCc1nn[n-]n1	ZINC001183612723	821010215	/nfs/dbraw/zinc/01/02/15/821010215.db2.gz	IIRAJFSZMGMLSS-SECBINFHSA-N	-1	1	272.268	-0.096	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCc1ccc(N)nc1	ZINC001183928227	821040465	/nfs/dbraw/zinc/04/04/65/821040465.db2.gz	AKJLQPROQYJCML-UHFFFAOYSA-N	-1	1	291.271	-0.195	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CCCC[C@@H]1CO	ZINC001184154115	821056560	/nfs/dbraw/zinc/05/65/60/821056560.db2.gz	LMDBKFOBIVIVGA-RNFRBKRXSA-N	-1	1	283.288	-0.006	20	30		CBEDMM
C[C@@]1(C(=O)N([O-])C(=N)c2nonc2N)CCOC1	ZINC001184368034	821072192	/nfs/dbraw/zinc/07/21/92/821072192.db2.gz	XEYZSKIKWFPPAD-SECBINFHSA-N	-1	1	255.234	-0.378	20	30		CBEDMM
Cc1nnsc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001187874850	822303917	/nfs/dbraw/zinc/30/39/17/822303917.db2.gz	PTUINBNZQODFPY-UHFFFAOYSA-N	-1	1	269.246	-0.331	20	30		CBEDMM
C#CCN(C)[C@H](C)CNC(=O)c1c[n-]n2c1nccc2=O	ZINC001282463914	828449354	/nfs/dbraw/zinc/44/93/54/828449354.db2.gz	FGROFWLUJFZWNW-SNVBAGLBSA-N	-1	1	287.323	-0.294	20	30		CBEDMM
N#Cc1ccc(C(=O)N([O-])C(=N)c2nonc2N)nc1	ZINC001190581440	823825561	/nfs/dbraw/zinc/82/55/61/823825561.db2.gz	KAOVBPVWVGXRSO-UHFFFAOYSA-N	-1	1	273.212	-0.225	20	30		CBEDMM
CNC(=O)NCC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001191654187	823911767	/nfs/dbraw/zinc/91/17/67/823911767.db2.gz	WETVNDQMCOIBMO-UHFFFAOYSA-N	-1	1	272.286	-0.641	20	30		CBEDMM
Cc1cc(C(=O)N([O-])C(=N)c2nonc2N)cc(=O)[nH]1	ZINC001192224423	823958760	/nfs/dbraw/zinc/95/87/60/823958760.db2.gz	ZXMKRIYWDKSADI-UHFFFAOYSA-N	-1	1	278.228	-0.082	20	30		CBEDMM
COC(=O)[C@H](CCSC)[N-]S(=O)(=O)CC#N	ZINC001192994640	823996856	/nfs/dbraw/zinc/99/68/56/823996856.db2.gz	ZLIKPLFNHDSVOR-ZETCQYMHSA-N	-1	1	266.344	-0.276	20	30		CBEDMM
Cc1cnncc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001192924923	823990208	/nfs/dbraw/zinc/99/02/08/823990208.db2.gz	KIVYLJJLJZKHNK-UHFFFAOYSA-N	-1	1	263.217	-0.393	20	30		CBEDMM
COC(=O)[C@H](Cc1cccc(O)c1)[N-]S(=O)(=O)CC#N	ZINC001192995434	823997314	/nfs/dbraw/zinc/99/73/14/823997314.db2.gz	YGQZMQQLLBUASB-NSHDSACASA-N	-1	1	298.320	-0.081	20	30		CBEDMM
CCOC(=O)C1([N-]S(=O)(=O)[C@H](C)C#N)CCOCC1	ZINC001193159954	824009546	/nfs/dbraw/zinc/00/95/46/824009546.db2.gz	UVFGIPDPCFXKBI-SECBINFHSA-N	-1	1	290.341	-0.070	20	30		CBEDMM
COC(=O)[C@H]([N-]S(=O)(=O)[C@H](C)C#N)C1CCOCC1	ZINC001193168637	824010669	/nfs/dbraw/zinc/01/06/69/824010669.db2.gz	GAJIHGBSTVOMQD-PSASIEDQSA-N	-1	1	290.341	-0.214	20	30		CBEDMM
COC(=O)C1([N-]S(=O)(=O)[C@@H](C)C#N)CCN(C)CC1	ZINC001193173253	824012068	/nfs/dbraw/zinc/01/20/68/824012068.db2.gz	LGIJIONTIYYYGX-VIFPVBQESA-N	-1	1	289.357	-0.545	20	30		CBEDMM
CCOC(=O)c1noc(C[N-]S(=O)(=O)[C@@H](C)C#N)n1	ZINC001193182019	824012804	/nfs/dbraw/zinc/01/28/04/824012804.db2.gz	JNPPXQZBYBPOAM-LURJTMIESA-N	-1	1	288.285	-0.422	20	30		CBEDMM
COC(=O)C1([N-]S(=O)(=O)[C@H](C)C#N)CCOCC1	ZINC001193183030	824014355	/nfs/dbraw/zinc/01/43/55/824014355.db2.gz	VNZYOEFCVZUEON-MRVPVSSYSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C1CCC(=O)CC1	ZINC001194820644	824091601	/nfs/dbraw/zinc/09/16/01/824091601.db2.gz	CVKPCQKQNULFBQ-SNVBAGLBSA-N	-1	1	288.325	-0.127	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1c[nH]nc1Cl	ZINC001194943612	824097171	/nfs/dbraw/zinc/09/71/71/824097171.db2.gz	UQQHZDQSQQLYOG-UHFFFAOYSA-N	-1	1	271.624	-0.115	20	30		CBEDMM
Cc1ncc(C(=O)N([O-])C(=N)c2nonc2N)n1C	ZINC001196067793	824146693	/nfs/dbraw/zinc/14/66/93/824146693.db2.gz	VEYWVNPKGXYBAI-UHFFFAOYSA-N	-1	1	265.233	-0.449	20	30		CBEDMM
CCOc1ncc(C(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001199225092	824255646	/nfs/dbraw/zinc/25/56/46/824255646.db2.gz	BTFXANQPTXSJBI-UHFFFAOYSA-N	-1	1	293.243	-0.303	20	30		CBEDMM
N#Cc1cnc(C(=O)[N-]c2ncnc3n[nH]nc32)cn1	ZINC001199662603	824281741	/nfs/dbraw/zinc/28/17/41/824281741.db2.gz	WUJHNJIASBWXKR-UHFFFAOYSA-N	-1	1	267.212	-0.338	20	30		CBEDMM
C=CCOCC(=O)N1CCC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001207683720	824434381	/nfs/dbraw/zinc/43/43/81/824434381.db2.gz	GQGPTIVCXWVCGK-JTQLQIEISA-N	-1	1	295.343	-0.207	20	30		CBEDMM
O=S1(=O)CC[C@@H](Oc2nccc(/C=N/[O-])n2)C1	ZINC001226257186	825274898	/nfs/dbraw/zinc/27/48/98/825274898.db2.gz	YPIIRSQBSSXLJL-ITXLNXHTSA-N	-1	1	257.271	-0.149	20	30		CBEDMM
COC(=O)c1c[n-]c(=O)nc1O[C@H]1CCN(CC#N)C1	ZINC001229873243	825338918	/nfs/dbraw/zinc/33/89/18/825338918.db2.gz	RKFJMDYWEXZQSC-QMMMGPOBSA-N	-1	1	278.268	-0.055	20	30		CBEDMM
C[C@H](C#N)C(=O)N(C)C[C@H]1CCN1Cc1nc(=O)n(C)[n-]1	ZINC001231246133	825401045	/nfs/dbraw/zinc/40/10/45/825401045.db2.gz	DESBLSMBPMDINR-NXEZZACHSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
CC[C@@H](C#CC(=O)OC)Oc1c(C(N)=O)nc(C)[n-]c1=O	ZINC001234479189	825470330	/nfs/dbraw/zinc/47/03/30/825470330.db2.gz	XJEVPKVTEQQOQP-QMMMGPOBSA-N	-1	1	293.279	-0.077	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)Cc1ccccc1)C(N)=O	ZINC001252922908	825894002	/nfs/dbraw/zinc/89/40/02/825894002.db2.gz	RWNGSLZKJOMBQL-SECBINFHSA-N	-1	1	253.283	-0.517	20	30		CBEDMM
Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@H](C#N)C(N)=O	ZINC001258465495	826065790	/nfs/dbraw/zinc/06/57/90/826065790.db2.gz	JSCCRONUWUIIDD-RXMQYKEDSA-N	-1	1	291.720	-0.962	20	30		CBEDMM
N#Cc1ccc(CS(=O)(=O)[N-][C@@H](C#N)C(N)=O)cc1	ZINC001260047830	826119081	/nfs/dbraw/zinc/11/90/81/826119081.db2.gz	VKRJWXQTKJBDOY-JTQLQIEISA-N	-1	1	278.293	-0.645	20	30		CBEDMM
C=CC[C@@H]([N-]S(=O)(=O)CS(C)(=O)=O)C(=O)OC	ZINC001260595563	826475633	/nfs/dbraw/zinc/47/56/33/826475633.db2.gz	GEEQGFWIZAYBQM-SSDOTTSWSA-N	-1	1	285.343	-0.974	20	30		CBEDMM
C=CC[C@H]([N-]S(=O)(=O)CS(C)(=O)=O)C(=O)OC	ZINC001260595657	826475995	/nfs/dbraw/zinc/47/59/95/826475995.db2.gz	GEEQGFWIZAYBQM-ZETCQYMHSA-N	-1	1	285.343	-0.974	20	30		CBEDMM
C#CCNCC(=O)N1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	ZINC001263222680	826756667	/nfs/dbraw/zinc/75/66/67/826756667.db2.gz	LNEUCEFHWIWFPZ-WDEREUQCSA-N	-1	1	250.298	-0.222	20	30		CBEDMM
CC#CCN(C)[C@@H](C)CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001275873144	828119869	/nfs/dbraw/zinc/11/98/69/828119869.db2.gz	HYVILFYJXJFPSZ-QMMMGPOBSA-N	-1	1	279.300	-0.644	20	30		CBEDMM
COCC#CC(=O)N1CCC[C@H](Cc2nn[n-]n2)C1	ZINC001348166388	890565987	/nfs/dbraw/zinc/56/59/87/890565987.db2.gz	QQKMGXGSKUUARX-SNVBAGLBSA-N	-1	1	263.301	-0.369	20	30		CBEDMM
CS(=O)(=O)[C@@H]1CCCC(N=NC2=NCC(=O)[N-]2)C1	ZINC001329197041	885963854	/nfs/dbraw/zinc/96/38/54/885963854.db2.gz	XFYKZFKLQZGRBO-MRVPVSSYSA-N	-1	1	272.330	-0.595	20	30		CBEDMM
N#C[C@@H]1CSCCN1C(=O)CCc1nn[n-]n1	ZINC001331986696	887077179	/nfs/dbraw/zinc/07/71/79/887077179.db2.gz	LAUCBCXIIAEWFY-SSDOTTSWSA-N	-1	1	252.303	-0.400	20	30		CBEDMM
C=CCOC[C@@H](NC(=O)C1(N(C)C)CC1)C(=O)[O-]	ZINC001332172085	887143167	/nfs/dbraw/zinc/14/31/67/887143167.db2.gz	IGKNMUJAFXHVKB-SECBINFHSA-N	-1	1	256.302	-0.147	20	30		CBEDMM
COC(=O)[C@@H](Cc1cccnc1)[N-]S(=O)(=O)CC#N	ZINC001193005023	884731894	/nfs/dbraw/zinc/73/18/94/884731894.db2.gz	JWZMMAZPVYIWKU-SNVBAGLBSA-N	-1	1	283.309	-0.391	20	30		CBEDMM
C[C@H](C#N)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001328074864	885569715	/nfs/dbraw/zinc/56/97/15/885569715.db2.gz	FHHFCNCSCNCPRQ-MRVPVSSYSA-N	-1	1	250.258	-0.797	20	30		CBEDMM
C[C@H](CN(C)C(=O)CSCC#N)NCc1n[nH]c(=O)[n-]1	ZINC001331385708	886785865	/nfs/dbraw/zinc/78/58/65/886785865.db2.gz	GIRBZBCQBKVXME-MRVPVSSYSA-N	-1	1	298.372	-0.296	20	30		CBEDMM
N#C[C@H]1CSCCN1C(=O)CCc1nn[n-]n1	ZINC001331986697	887078134	/nfs/dbraw/zinc/07/81/34/887078134.db2.gz	LAUCBCXIIAEWFY-ZETCQYMHSA-N	-1	1	252.303	-0.400	20	30		CBEDMM
C#CC[C@H](NC(=O)C(C)(C)CN1CCOCC1)C(=O)[O-]	ZINC001332147204	887132410	/nfs/dbraw/zinc/13/24/10/887132410.db2.gz	DTRUGLSDPLGRJX-NSHDSACASA-N	-1	1	282.340	-0.063	20	30		CBEDMM
C#CCC[C@@H](O)CNC(=O)CNC(=O)c1ncccc1[O-]	ZINC001448353144	913282327	/nfs/dbraw/zinc/28/23/27/913282327.db2.gz	ULTDLPSKDGHXFR-SNVBAGLBSA-N	-1	1	291.307	-0.593	20	30		CBEDMM
C#CCOCCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001448353228	913284625	/nfs/dbraw/zinc/28/46/25/913284625.db2.gz	SHEUJUPIGNKZPF-UHFFFAOYSA-N	-1	1	279.300	-0.950	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCO[C@@H](C)C1	ZINC001338801910	889205049	/nfs/dbraw/zinc/20/50/49/889205049.db2.gz	JBSOPUBVULZSCR-VIFPVBQESA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCO[C@@H](C)C1	ZINC001338801910	889205065	/nfs/dbraw/zinc/20/50/65/889205065.db2.gz	JBSOPUBVULZSCR-VIFPVBQESA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N(C)CCOC	ZINC001338930865	889219140	/nfs/dbraw/zinc/21/91/40/889219140.db2.gz	NNDFYQJDGSSSHK-UHFFFAOYSA-N	-1	1	278.320	-0.349	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N(C)CCOC	ZINC001338930865	889219151	/nfs/dbraw/zinc/21/91/51/889219151.db2.gz	NNDFYQJDGSSSHK-UHFFFAOYSA-N	-1	1	278.320	-0.349	20	30		CBEDMM
CC(C)(C#N)C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001339032812	889230324	/nfs/dbraw/zinc/23/03/24/889230324.db2.gz	NQNSALQZSJQBOJ-UHFFFAOYSA-N	-1	1	257.275	-0.304	20	30		CBEDMM
CC(C)(C#N)C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001339032812	889230339	/nfs/dbraw/zinc/23/03/39/889230339.db2.gz	NQNSALQZSJQBOJ-UHFFFAOYSA-N	-1	1	257.275	-0.304	20	30		CBEDMM
O=C(C#CC1CC1)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001339429001	889275059	/nfs/dbraw/zinc/27/50/59/889275059.db2.gz	PRKPGLYTVZEVFW-UHFFFAOYSA-N	-1	1	261.285	-0.577	20	30		CBEDMM
C=CCOC[C@@H](NC(=O)[C@@H]1CCCN1C)C(=O)[O-]	ZINC001339524567	889286632	/nfs/dbraw/zinc/28/66/32/889286632.db2.gz	YQTNMZDIYIYTOK-ZJUUUORDSA-N	-1	1	256.302	-0.147	20	30		CBEDMM
C#CC1CCN(c2nnc(Cc3nnn[n-]3)n2C)CC1	ZINC001339602338	889297830	/nfs/dbraw/zinc/29/78/30/889297830.db2.gz	FVVJTENUVSGBCE-UHFFFAOYSA-N	-1	1	272.316	-0.231	20	30		CBEDMM
C#CC1CCN(c2nnc(Cc3nn[n-]n3)n2C)CC1	ZINC001339602338	889297839	/nfs/dbraw/zinc/29/78/39/889297839.db2.gz	FVVJTENUVSGBCE-UHFFFAOYSA-N	-1	1	272.316	-0.231	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2c[n-][nH]c2=O)n1C	ZINC001341560892	889622768	/nfs/dbraw/zinc/62/27/68/889622768.db2.gz	OERZZCPOUHJWGX-UHFFFAOYSA-N	-1	1	256.269	-0.016	20	30		CBEDMM
C=C(C)Cn1c(-c2nnn[n-]2)nnc1N1CCOCC1	ZINC001341749385	889658586	/nfs/dbraw/zinc/65/85/86/889658586.db2.gz	FVESGXJSRLKRTG-UHFFFAOYSA-N	-1	1	276.304	-0.129	20	30		CBEDMM
C=C(C)Cn1c(-c2nn[n-]n2)nnc1N1CCOCC1	ZINC001341749385	889658592	/nfs/dbraw/zinc/65/85/92/889658592.db2.gz	FVESGXJSRLKRTG-UHFFFAOYSA-N	-1	1	276.304	-0.129	20	30		CBEDMM
C[C@@H](C#N)CN(C)c1nnc(Cc2nnn[n-]2)n1C	ZINC001343996082	889987882	/nfs/dbraw/zinc/98/78/82/889987882.db2.gz	BNXFYSBBCMJSKS-ZETCQYMHSA-N	-1	1	261.293	-0.485	20	30		CBEDMM
C[C@@H](C#N)CN(C)c1nnc(Cc2nn[n-]n2)n1C	ZINC001343996082	889987891	/nfs/dbraw/zinc/98/78/91/889987891.db2.gz	BNXFYSBBCMJSKS-ZETCQYMHSA-N	-1	1	261.293	-0.485	20	30		CBEDMM
C=C(C)C[C@H](NC(C)=O)C(=O)NCc1nn[n-]n1	ZINC001348537413	890643097	/nfs/dbraw/zinc/64/30/97/890643097.db2.gz	ZJNQILSJYGYZAV-QMMMGPOBSA-N	-1	1	252.278	-0.713	20	30		CBEDMM
CC[C@@H](C#N)C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001349643769	890855625	/nfs/dbraw/zinc/85/56/25/890855625.db2.gz	FCZDBDUHPSCMMV-YFKPBYRVSA-N	-1	1	257.275	-0.304	20	30		CBEDMM
CC[C@@H](C#N)C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001349643769	890855633	/nfs/dbraw/zinc/85/56/33/890855633.db2.gz	FCZDBDUHPSCMMV-YFKPBYRVSA-N	-1	1	257.275	-0.304	20	30		CBEDMM
COCC#CC(=O)N[C@@H](CCSC)c1nn[n-]n1	ZINC001350828649	891052384	/nfs/dbraw/zinc/05/23/84/891052384.db2.gz	IEKJMHDMRZXOPQ-QMMMGPOBSA-N	-1	1	269.330	-0.240	20	30		CBEDMM
C#CCOCCC(=O)Nc1nc2nc(C)cc(=O)n2[n-]1	ZINC001351267397	891123711	/nfs/dbraw/zinc/12/37/11/891123711.db2.gz	USNWEVUJYPXBQV-UHFFFAOYSA-N	-1	1	275.268	-0.296	20	30		CBEDMM
COC(=O)C1CCC(N=NC2=NCC(=O)[N-]2)CC1	ZINC001351650221	891168361	/nfs/dbraw/zinc/16/83/61/891168361.db2.gz	FNPAEHCZLAZHSB-UHFFFAOYSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
Cc1[nH]c(C#N)cc1C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001362246613	892538447	/nfs/dbraw/zinc/53/84/47/892538447.db2.gz	PPCMQDPAJDBGIL-JTQLQIEISA-N	-1	1	287.283	-0.078	20	30		CBEDMM
N#Cc1ccc(C(=O)NC[C@H](O)Cn2ccnn2)cc1[O-]	ZINC001362695848	892933980	/nfs/dbraw/zinc/93/39/80/892933980.db2.gz	GEZOEEIGSZLDGN-NSHDSACASA-N	-1	1	287.279	-0.354	20	30		CBEDMM
N#CC1(CNC(=O)CNC(=O)c2ncccc2[O-])CC1	ZINC001363077742	893333496	/nfs/dbraw/zinc/33/34/96/893333496.db2.gz	XXRCADJFXJQRFD-UHFFFAOYSA-N	-1	1	274.280	-0.063	20	30		CBEDMM
N#C[C@@]1(C(=O)N2CC[C@@H](c3nn[n-]n3)C2)CCCOC1	ZINC001363221100	893472667	/nfs/dbraw/zinc/47/26/67/893472667.db2.gz	UZNVBFUVYKSCAS-SKDRFNHKSA-N	-1	1	276.300	-0.164	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCO[C@](C)(C#N)C1	ZINC001363657986	893887591	/nfs/dbraw/zinc/88/75/91/893887591.db2.gz	XPEPUEFNLJFVES-GFCCVEGCSA-N	-1	1	294.267	-0.349	20	30		CBEDMM
Cn1c(=O)[n-]c(NCc2n[nH]c(C3CC3)n2)c(C#N)c1=O	ZINC001363730931	893948155	/nfs/dbraw/zinc/94/81/55/893948155.db2.gz	MKKMPERQWJLDHH-UHFFFAOYSA-N	-1	1	287.283	-0.447	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCN(C(N)=O)C2)o1	ZINC001364907969	894680295	/nfs/dbraw/zinc/68/02/95/894680295.db2.gz	MHPCULASVFKVCO-MRVPVSSYSA-N	-1	1	298.324	-0.170	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N2CC(C)(C#N)C2)[n-]n1	ZINC001365385327	894931930	/nfs/dbraw/zinc/93/19/30/894931930.db2.gz	MVESILFZCCUWBO-UHFFFAOYSA-N	-1	1	284.297	-0.270	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N2CC(C)(C#N)C2)n[n-]1	ZINC001365385327	894931938	/nfs/dbraw/zinc/93/19/38/894931938.db2.gz	MVESILFZCCUWBO-UHFFFAOYSA-N	-1	1	284.297	-0.270	20	30		CBEDMM
C#CCOCCC(=O)NCc1nc([O-])cc(=O)[nH]1	ZINC001454188247	914176356	/nfs/dbraw/zinc/17/63/56/914176356.db2.gz	GLPGDOMRLYMYLO-UHFFFAOYSA-N	-1	1	251.242	-0.456	20	30		CBEDMM
C=C[C@H](O)C(=O)N[C@@H](c1nn[n-]n1)c1ccccc1	ZINC001454254820	914185119	/nfs/dbraw/zinc/18/51/19/914185119.db2.gz	LDGOJKPLRAVVOL-VHSXEESVSA-N	-1	1	259.269	-0.048	20	30		CBEDMM
C[C@@H](C#N)C(=O)NCC1(NCc2n[nH]c(=O)[n-]2)CCC1	ZINC001376724750	897825569	/nfs/dbraw/zinc/82/55/69/897825569.db2.gz	XYOMEKPNMGUABS-QMMMGPOBSA-N	-1	1	278.316	-0.202	20	30		CBEDMM
C=C(Cl)CNC[C@@H](C)NC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001379386968	898591688	/nfs/dbraw/zinc/59/16/88/898591688.db2.gz	GLNREAUTWGTCIW-ZCFIWIBFSA-N	-1	1	287.707	-0.257	20	30		CBEDMM
C[C@@H](C(=O)N1CC[C@H](c2nn[n-]n2)C1)n1cnc(C#N)n1	ZINC001455128904	914295795	/nfs/dbraw/zinc/29/57/95/914295795.db2.gz	CWDHJBWGWMSZNC-YUMQZZPRSA-N	-1	1	287.287	-0.760	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)NCc1n[n-]c(C(=O)OCC)n1	ZINC001457742998	914579652	/nfs/dbraw/zinc/57/96/52/914579652.db2.gz	JKJZKEIUTXMJOO-LBPRGKRZSA-N	-1	1	282.300	-0.075	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)NCc1nc(C(=O)OCC)n[n-]1	ZINC001457742998	914579662	/nfs/dbraw/zinc/57/96/62/914579662.db2.gz	JKJZKEIUTXMJOO-LBPRGKRZSA-N	-1	1	282.300	-0.075	20	30		CBEDMM
N#CC1(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)CCOCC1	ZINC001411780479	904359502	/nfs/dbraw/zinc/35/95/02/904359502.db2.gz	SCYKQDAIBPNWHB-VIFPVBQESA-N	-1	1	292.299	-0.580	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCOC[C@H]1C#N	ZINC001412534135	904611605	/nfs/dbraw/zinc/61/16/05/904611605.db2.gz	NKUUVNYGPVOPHV-ZCFIWIBFSA-N	-1	1	280.240	-0.739	20	30		CBEDMM
CN(C)C1(C(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)CC1	ZINC001413308207	905004463	/nfs/dbraw/zinc/00/44/63/905004463.db2.gz	IFQQFDRBFSXYBC-UHFFFAOYSA-N	-1	1	291.311	-0.969	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC[C@](O)(CC#N)C1	ZINC001418179635	906188024	/nfs/dbraw/zinc/18/80/24/906188024.db2.gz	RUZOSRSWDKMZBD-GFCCVEGCSA-N	-1	1	294.267	-0.613	20	30		CBEDMM
C=C(Cl)CNC[C@@H](O)CNC(=O)c1[nH]nc(C)c1[O-]	ZINC001422287422	907780520	/nfs/dbraw/zinc/78/05/20/907780520.db2.gz	ZIDILFDNNKGWBH-MRVPVSSYSA-N	-1	1	288.735	-0.143	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@H](C)C1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001422712750	907981746	/nfs/dbraw/zinc/98/17/46/907981746.db2.gz	NFXPVMJZSXPQNY-IUCAKERBSA-N	-1	1	292.343	-0.795	20	30		CBEDMM
Cn1cnnc1[C@@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001464463839	914981787	/nfs/dbraw/zinc/98/17/87/914981787.db2.gz	OEJNBQLIAJYYPZ-MRVPVSSYSA-N	-1	1	297.296	-0.708	20	30		CBEDMM
N#Cc1ccnc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)c1	ZINC001464881422	915022751	/nfs/dbraw/zinc/02/27/51/915022751.db2.gz	ICSNZQQOIZROGJ-JTQLQIEISA-N	-1	1	285.267	-0.320	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001468145570	915276076	/nfs/dbraw/zinc/27/60/76/915276076.db2.gz	QPYUMCYCIZBKQH-ZJUUUORDSA-N	-1	1	279.296	-0.614	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](COC)c1nn[n-]n1	ZINC001471844891	915647841	/nfs/dbraw/zinc/64/78/41/915647841.db2.gz	BPRRKXCYQDOFNZ-HLTSFMKQSA-N	-1	1	267.289	-0.406	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001471844893	915648831	/nfs/dbraw/zinc/64/88/31/915648831.db2.gz	BPRRKXCYQDOFNZ-VGMNWLOBSA-N	-1	1	267.289	-0.406	20	30		CBEDMM
C=CCOCCCC(=O)N[C@H](COC)c1nn[n-]n1	ZINC001471846864	915652810	/nfs/dbraw/zinc/65/28/10/915652810.db2.gz	YSSYKACKZCNPDZ-SECBINFHSA-N	-1	1	269.305	-0.014	20	30		CBEDMM
C#C[C@H](CCC)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001475258341	915922939	/nfs/dbraw/zinc/92/29/39/915922939.db2.gz	VZBOTDSLUUYHMB-MRVPVSSYSA-N	-1	1	285.325	-0.434	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC001475336022	915928851	/nfs/dbraw/zinc/92/88/51/915928851.db2.gz	GGURSEAUBPIKDC-SSDOTTSWSA-N	-1	1	271.254	-0.738	20	30		CBEDMM
CN(CCNCc1n[nH]c(=O)[n-]1)C(=O)CSCC#N	ZINC001481208080	916759355	/nfs/dbraw/zinc/75/93/55/916759355.db2.gz	BLCNNZAUWVZZBQ-UHFFFAOYSA-N	-1	1	284.345	-0.685	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001491585111	919219520	/nfs/dbraw/zinc/21/95/20/919219520.db2.gz	LCHZPGKZMGCJLZ-AEJSXWLSSA-N	-1	1	295.343	-0.304	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001491725360	919262502	/nfs/dbraw/zinc/26/25/02/919262502.db2.gz	VOUINNDLFIAVHN-ZJUUUORDSA-N	-1	1	293.327	-0.761	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001498736690	920632543	/nfs/dbraw/zinc/63/25/43/920632543.db2.gz	SPOVVFHRPFQBKC-CBAPKCEASA-N	-1	1	278.316	-0.346	20	30		CBEDMM
C=CCN(CC(=O)[O-])C(=O)CN1CCC(CO)CC1	ZINC001517349015	922254648	/nfs/dbraw/zinc/25/46/48/922254648.db2.gz	DHRKDIBCEIBMTP-UHFFFAOYSA-N	-1	1	270.329	-0.210	20	30		CBEDMM
C=CCN(C(=O)CCc1nn[n-]n1)[C@H]1CCS(=O)(=O)C1	ZINC001542217170	923270338	/nfs/dbraw/zinc/27/03/38/923270338.db2.gz	RTMGEHFQFRVJHX-VIFPVBQESA-N	-1	1	299.356	-0.666	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCCc2nc(=O)[n-][nH]2)[nH]1	ZINC000125675890	187195633	/nfs/dbraw/zinc/19/56/33/187195633.db2.gz	NAPQUUPJEYFFME-UHFFFAOYSA-N	-1	1	260.257	-0.340	20	30		CBEDMM
COC(=O)[C@H](C[N-]S(=O)(=O)c1ccc(C#N)o1)OC	ZINC000291958715	198116928	/nfs/dbraw/zinc/11/69/28/198116928.db2.gz	PCXPYHXZOOGLKZ-QMMMGPOBSA-N	-1	1	288.281	-0.382	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@@H](CC(=O)OC)C(=O)OC	ZINC000268872746	352459680	/nfs/dbraw/zinc/45/96/80/352459680.db2.gz	PLIHTXMLCACOFO-QMMMGPOBSA-N	-1	1	279.314	-0.413	20	30		CBEDMM
C[C@H]1OCC[C@]1(O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286505060	352645987	/nfs/dbraw/zinc/64/59/87/352645987.db2.gz	ABSQPEUSCVRCSP-KCJUWKMLSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
CNC(=O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286566422	352646798	/nfs/dbraw/zinc/64/67/98/352646798.db2.gz	ISEXKZRKPYOABR-UHFFFAOYSA-N	-1	1	257.271	-0.434	20	30		CBEDMM
COC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@H](C)O	ZINC000287639015	352658535	/nfs/dbraw/zinc/65/85/35/352658535.db2.gz	BTOVNOLQIRSVIN-RCOVLWMOSA-N	-1	1	288.281	-0.648	20	30		CBEDMM
C[C@@](O)(CO)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000338635210	353111066	/nfs/dbraw/zinc/11/10/66/353111066.db2.gz	QWCZBSHTQRAENL-LBPRGKRZSA-N	-1	1	250.254	-0.263	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CCOC[C@@H]2C#N)cc(=O)[n-]1	ZINC000338798011	353118120	/nfs/dbraw/zinc/11/81/20/353118120.db2.gz	ZMRKOCKEGCNHPN-QMMMGPOBSA-N	-1	1	277.284	-0.387	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CCO[C@H](C#N)C2)cc(=O)[n-]1	ZINC000338841165	353120918	/nfs/dbraw/zinc/12/09/18/353120918.db2.gz	OTUSRUPTKJVKSQ-MRVPVSSYSA-N	-1	1	277.284	-0.387	20	30		CBEDMM
COC[C@@](C)([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000340891830	353191468	/nfs/dbraw/zinc/19/14/68/353191468.db2.gz	SNXSGHVNFUXMMY-SNVBAGLBSA-N	-1	1	278.330	-0.212	20	30		CBEDMM
Cn1cc(C#N)cc1C(=O)NC1(c2nn[n-]n2)CC1	ZINC000348294145	353418357	/nfs/dbraw/zinc/41/83/57/353418357.db2.gz	QDWQRVHDTYUTEK-UHFFFAOYSA-N	-1	1	257.257	-0.171	20	30		CBEDMM
N#CCN(CC#N)C(=O)CNC(=O)c1ncccc1[O-]	ZINC000352352455	353481635	/nfs/dbraw/zinc/48/16/35/353481635.db2.gz	IVAPXBBCEHTNMP-UHFFFAOYSA-N	-1	1	273.252	-0.607	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)CCCCC#N)C(=O)OC	ZINC000350619116	353474489	/nfs/dbraw/zinc/47/44/89/353474489.db2.gz	OLKYSNDZFHSECH-SECBINFHSA-N	-1	1	278.330	-0.212	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@@H](COC)C(=O)OC	ZINC000350628203	353474540	/nfs/dbraw/zinc/47/45/40/353474540.db2.gz	VGUWDDIFOBIRBC-QMMMGPOBSA-N	-1	1	251.304	-0.330	20	30		CBEDMM
CCOC(=O)[C@H](CO)[N-]S(=O)(=O)CCCCC#N	ZINC000351975211	353477432	/nfs/dbraw/zinc/47/74/32/353477432.db2.gz	LYMVRNQSFPLDBL-VIFPVBQESA-N	-1	1	278.330	-0.476	20	30		CBEDMM
C=C[C@@H](CO)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000356830386	353599269	/nfs/dbraw/zinc/59/92/69/353599269.db2.gz	ZHQGAKISWDHCHJ-ZETCQYMHSA-N	-1	1	274.298	-0.536	20	30		CBEDMM
C=C[C@@H](CO)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000356827490	353599499	/nfs/dbraw/zinc/59/94/99/353599499.db2.gz	AQBZDDZSFYEULI-QMMMGPOBSA-N	-1	1	274.298	-0.536	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)N(CC)CC)C(=O)OC	ZINC000360595604	353658466	/nfs/dbraw/zinc/65/84/66/353658466.db2.gz	FKMDNVCFUZQULH-SNVBAGLBSA-N	-1	1	294.373	-0.093	20	30		CBEDMM
CC(C)N1C(=O)C[C@H]([N-]S(=O)(=O)[C@H](C)C#N)C1=O	ZINC000416421148	353969269	/nfs/dbraw/zinc/96/92/69/353969269.db2.gz	ZGFNUOMKJWYZOV-SFYZADRCSA-N	-1	1	273.314	-0.646	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@H](COC)C(=O)OC	ZINC000435440221	354255204	/nfs/dbraw/zinc/25/52/04/354255204.db2.gz	USYCZLDTITTZRD-MRVPVSSYSA-N	-1	1	251.304	-0.330	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1c([O-])cccc1F	ZINC000436698031	354256177	/nfs/dbraw/zinc/25/61/77/354256177.db2.gz	LIHJBDJEAJYSLB-UHFFFAOYSA-N	-1	1	251.217	-0.099	20	30		CBEDMM
COC(=O)[C@]1([N-]S(=O)(=O)CCCCC#N)CCOC1	ZINC000447186815	354293920	/nfs/dbraw/zinc/29/39/20/354293920.db2.gz	ZIPAZFVCMHICHS-NSHDSACASA-N	-1	1	290.341	-0.068	20	30		CBEDMM
C=CCCOCC(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC000586757155	355052724	/nfs/dbraw/zinc/05/27/24/355052724.db2.gz	TYDZQZGBVXOOSV-UHFFFAOYSA-N	-1	1	274.302	-0.261	20	30		CBEDMM
C=CCCOCC(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC000586757155	355052727	/nfs/dbraw/zinc/05/27/27/355052727.db2.gz	TYDZQZGBVXOOSV-UHFFFAOYSA-N	-1	1	274.302	-0.261	20	30		CBEDMM
COC(=O)COCC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000599446374	355490112	/nfs/dbraw/zinc/49/01/12/355490112.db2.gz	ZCQNPYGANMITKP-UHFFFAOYSA-N	-1	1	288.281	-0.381	20	30		CBEDMM
N#C[C@@H]1CSCCN1C(=O)CCCc1nn[n-]n1	ZINC000602133025	355632901	/nfs/dbraw/zinc/63/29/01/355632901.db2.gz	NLTVUCGVBBTWEU-MRVPVSSYSA-N	-1	1	266.330	-0.010	20	30		CBEDMM
Cc1cccc(NC(=O)C(=O)NCc2nn[n-]n2)c1C#N	ZINC000610379297	355778134	/nfs/dbraw/zinc/77/81/34/355778134.db2.gz	LONMZPRTDZWLTF-UHFFFAOYSA-N	-1	1	285.267	-0.365	20	30		CBEDMM
CS(=O)(=O)NCCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000614366587	355953863	/nfs/dbraw/zinc/95/38/63/355953863.db2.gz	PYRSQVUWMSGGQP-UHFFFAOYSA-N	-1	1	283.309	-0.457	20	30		CBEDMM
C=CCN1CC[C@@H](N(C)C(=O)CCc2nn[n-]n2)C1=O	ZINC000632850836	357029046	/nfs/dbraw/zinc/02/90/46/357029046.db2.gz	WOFQPKUERAACKR-SECBINFHSA-N	-1	1	278.316	-0.622	20	30		CBEDMM
C=C[C@@H]1OCCC[C@H]1NC(=O)CCc1nn[n-]n1	ZINC000633321669	357061154	/nfs/dbraw/zinc/06/11/54/357061154.db2.gz	YBEWSMNRDVMJNM-BDAKNGLRSA-N	-1	1	251.290	-0.018	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCC(=O)NC(N)=O)o1	ZINC000344191335	217093744	/nfs/dbraw/zinc/09/37/44/217093744.db2.gz	UTZWNBLOLIUOSB-UHFFFAOYSA-N	-1	1	286.269	-0.985	20	30		CBEDMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCC#N	ZINC000050683492	220195141	/nfs/dbraw/zinc/19/51/41/220195141.db2.gz	HQYHLOVKVHSXTQ-UHFFFAOYSA-N	-1	1	272.286	-0.222	20	30		CBEDMM
C=CC[C@H](CO)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000185888146	220229128	/nfs/dbraw/zinc/22/91/28/220229128.db2.gz	DJSBPPPFWLHZDI-MRVPVSSYSA-N	-1	1	288.325	-0.146	20	30		CBEDMM
C#CCNC(=O)[C@H](C)[N@H+]1CCC[C@H](c2nc(=O)[nH][nH]2)C1	ZINC000289470214	220303281	/nfs/dbraw/zinc/30/32/81/220303281.db2.gz	QWRUFLAOZCZRED-UWVGGRQHSA-N	-1	1	277.328	-0.585	20	30		CBEDMM
C#CCO[N-]C(=O)C1=CC=CN2CCS(=O)(=O)N=C12	ZINC000291358289	220308864	/nfs/dbraw/zinc/30/88/64/220308864.db2.gz	XYXWFBZUZSMVPI-UHFFFAOYSA-N	-1	1	281.293	-0.835	20	30		CBEDMM
CN(C)S(=O)(=O)NCCNC(=O)c1ncccc1[O-]	ZINC000330685801	220361140	/nfs/dbraw/zinc/36/11/40/220361140.db2.gz	UZEGUDWQWVAYLJ-UHFFFAOYSA-N	-1	1	288.329	-0.512	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CNC(=O)C2)co1	ZINC000330891360	220366654	/nfs/dbraw/zinc/36/66/54/220366654.db2.gz	POBVFBYUVVLFOB-ZETCQYMHSA-N	-1	1	287.297	-0.619	20	30		CBEDMM
O=C(NCC#CCO)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000352183075	228193754	/nfs/dbraw/zinc/19/37/54/228193754.db2.gz	ZAXJKKDVFMJHKO-UHFFFAOYSA-N	-1	1	251.198	-0.579	20	30		CBEDMM
N#Cc1ccc(OCC(=O)NCc2nn[n-]n2)cc1	ZINC000044928981	419434216	/nfs/dbraw/zinc/43/42/16/419434216.db2.gz	OWIMIBRSWROODU-UHFFFAOYSA-N	-1	1	258.241	-0.233	20	30		CBEDMM
N#Cc1ccc(NCC(=O)NC2(c3nn[n-]n3)CC2)nc1	ZINC000430336714	420270982	/nfs/dbraw/zinc/27/09/82/420270982.db2.gz	ZFFNCIFOHJVLOP-UHFFFAOYSA-N	-1	1	284.283	-0.316	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)Nc2cc(C(N)=O)[nH]n2)c1	ZINC000589190286	420478201	/nfs/dbraw/zinc/47/82/01/420478201.db2.gz	MJXHDPRHAHHCNM-UHFFFAOYSA-N	-1	1	271.236	0.338	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@@H](CO)C(N)=O)CCCCC1	ZINC000352630191	303144308	/nfs/dbraw/zinc/14/43/08/303144308.db2.gz	MQFDVMZFHLPYCF-VIFPVBQESA-N	-1	1	289.357	-0.774	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@@]2(C(N)=O)CCOC2)cc1[O-]	ZINC000581736455	336140550	/nfs/dbraw/zinc/14/05/50/336140550.db2.gz	WLXQIVWBHFENPR-ZDUSSCGKSA-N	-1	1	275.264	-0.362	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@]2(C(N)=O)CCOC2)cc1[O-]	ZINC000581736454	336140574	/nfs/dbraw/zinc/14/05/74/336140574.db2.gz	WLXQIVWBHFENPR-CYBMUJFWSA-N	-1	1	275.264	-0.362	20	30		CBEDMM
N#CC1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCC1	ZINC000729263672	582146212	/nfs/dbraw/zinc/14/62/12/582146212.db2.gz	GXBUCNJCGVGLNK-UHFFFAOYSA-N	-1	1	262.269	-0.511	20	30		CBEDMM
COCCN(CCC#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733367749	582162821	/nfs/dbraw/zinc/16/28/21/582162821.db2.gz	JFBZLCGZKZKZGW-UHFFFAOYSA-N	-1	1	294.311	-0.685	20	30		CBEDMM
C#CCN1CCC(C(=O)N(CC(=O)[O-])CC(=O)OC)CC1	ZINC000736079752	582195468	/nfs/dbraw/zinc/19/54/68/582195468.db2.gz	NIJNEQAQWADKEE-UHFFFAOYSA-N	-1	1	296.323	-0.582	20	30		CBEDMM
C#CCN1CCC(C(=O)N2CCO[C@@H](C(=O)[O-])C2)CC1	ZINC000736079952	582195617	/nfs/dbraw/zinc/19/56/17/582195617.db2.gz	PFTOICYPEILZRP-GFCCVEGCSA-N	-1	1	280.324	-0.356	20	30		CBEDMM
C=C(Cl)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000736246759	582201476	/nfs/dbraw/zinc/20/14/76/582201476.db2.gz	KOQDMKISUZQHQZ-UHFFFAOYSA-N	-1	1	257.677	-0.205	20	30		CBEDMM
COC(=O)CCCn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000736913834	582227097	/nfs/dbraw/zinc/22/70/97/582227097.db2.gz	XLYHZYFYDSOCHX-UHFFFAOYSA-N	-1	1	276.260	-0.530	20	30		CBEDMM
Cc1cnn(CC(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c1	ZINC000737446379	582239609	/nfs/dbraw/zinc/23/96/09/582239609.db2.gz	XWGQJVNXJOQHEM-UHFFFAOYSA-N	-1	1	298.270	-0.395	20	30		CBEDMM
N#C[C@@H]1CN(c2cccc(-c3nnn[n-]3)n2)CCO1	ZINC000737684150	582247055	/nfs/dbraw/zinc/24/70/55/582247055.db2.gz	NHQPUSWBSIZIGF-MRVPVSSYSA-N	-1	1	257.257	-0.010	20	30		CBEDMM
N#C[C@@H]1CN(c2cccc(-c3nn[n-]n3)n2)CCO1	ZINC000737684150	582247056	/nfs/dbraw/zinc/24/70/56/582247056.db2.gz	NHQPUSWBSIZIGF-MRVPVSSYSA-N	-1	1	257.257	-0.010	20	30		CBEDMM
C#CC[N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OCC	ZINC000750976590	582292295	/nfs/dbraw/zinc/29/22/95/582292295.db2.gz	AXWJBPJRXAAXCE-UHFFFAOYSA-N	-1	1	271.298	-0.194	20	30		CBEDMM
CC(CN1Cc2ccccc2C1=O)N=NC1=NC(=O)C(=O)[N-]1	ZINC000754961098	582300387	/nfs/dbraw/zinc/30/03/87/582300387.db2.gz	JWOLIVQXHZGNQL-UHFFFAOYSA-N	-1	1	299.290	-0.380	20	30		CBEDMM
COC(=O)c1ccc([O-])c(C=NNCC(N)=O)c1	ZINC000758897849	582309198	/nfs/dbraw/zinc/30/91/98/582309198.db2.gz	DSAHGWSCAHLAQE-UHFFFAOYSA-N	-1	1	251.242	-0.412	20	30		CBEDMM
Cn1[n-]c(COC(=O)c2ccc(C#N)nc2)nc1=O	ZINC000765475152	582327458	/nfs/dbraw/zinc/32/74/58/582327458.db2.gz	UBGZIMPTQAIYIV-UHFFFAOYSA-N	-1	1	259.225	-0.268	20	30		CBEDMM
Cn1cc(C#N)cc1C(=O)OCc1nc(=O)n(C)[n-]1	ZINC000765492378	582327628	/nfs/dbraw/zinc/32/76/28/582327628.db2.gz	NHYMQWRVWMXIFB-UHFFFAOYSA-N	-1	1	261.241	-0.324	20	30		CBEDMM
CCOC(=O)[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)C[C@@H]1C	ZINC000765595215	582328530	/nfs/dbraw/zinc/32/85/30/582328530.db2.gz	HIKRIYGFOQNQMM-CBAPKCEASA-N	-1	1	294.311	-0.056	20	30		CBEDMM
CC[C@@H]1C[C@H](CN=NC2=NC(=O)C(=O)[N-]2)CCO1	ZINC000779784280	582362770	/nfs/dbraw/zinc/36/27/70/582362770.db2.gz	PTDCPKVWRWZDSQ-HTQZYQBOSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
COC[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)C(N)=O	ZINC000785413961	582375831	/nfs/dbraw/zinc/37/58/31/582375831.db2.gz	MSMGTSREUFICLA-SECBINFHSA-N	-1	1	263.253	-0.506	20	30		CBEDMM
N#Cc1ccc(C[C@@H](C#N)C(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC000792063057	582394841	/nfs/dbraw/zinc/39/48/41/582394841.db2.gz	ZECDXEAAPBMFPL-NSHDSACASA-N	-1	1	297.274	-0.176	20	30		CBEDMM
Cn1cnc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c1	ZINC000794508750	582405604	/nfs/dbraw/zinc/40/56/04/582405604.db2.gz	ZNAKVZQOOYXION-UHFFFAOYSA-N	-1	1	258.245	-0.389	20	30		CBEDMM
COC(=O)C[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H]1C	ZINC000794526640	582405795	/nfs/dbraw/zinc/40/57/95/582405795.db2.gz	SSJXMCYLJXHDRR-RQJHMYQMSA-N	-1	1	280.284	-0.446	20	30		CBEDMM
O=C1C=C(NNc2nc3[nH][n-]cc-3c(=O)n2)[C@@H]2CCCN12	ZINC000799479769	582420042	/nfs/dbraw/zinc/42/00/42/582420042.db2.gz	FVWRGWWTXRFNRQ-QMMMGPOBSA-N	-1	1	287.283	-0.405	20	30		CBEDMM
Cn1[n-]c(CN2CCN(c3ccc(C#N)nc3)CC2)nc1=O	ZINC000801550937	582424711	/nfs/dbraw/zinc/42/47/11/582424711.db2.gz	IODSRSPMNMEGMT-UHFFFAOYSA-N	-1	1	299.338	-0.303	20	30		CBEDMM
CC(C)C(Cn1cccn1)N=NC1=NC(=O)C(=O)[N-]1	ZINC000802712839	582426859	/nfs/dbraw/zinc/42/68/59/582426859.db2.gz	VRUPHYMLUFEDJB-UHFFFAOYSA-N	-1	1	262.273	-0.503	20	30		CBEDMM
O=C(N[C@@H]1CCCN(O)C1=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000816759782	582484740	/nfs/dbraw/zinc/48/47/40/582484740.db2.gz	UWCFNOUYHSIKJW-SSDOTTSWSA-N	-1	1	296.239	-0.195	20	30		CBEDMM
C=C1CCN(C(=O)Cn2cnc(-c3nn[n-]n3)n2)CC1	ZINC000819729486	582539574	/nfs/dbraw/zinc/53/95/74/582539574.db2.gz	HEFWNQFXBUJPJJ-UHFFFAOYSA-N	-1	1	274.288	-0.363	20	30		CBEDMM
C[C@H](C#N)CNC(=O)Nc1nn(C)cc1-c1nnn[n-]1	ZINC000819844351	582543834	/nfs/dbraw/zinc/54/38/34/582543834.db2.gz	DRWXWTWDDYDDQE-ZCFIWIBFSA-N	-1	1	275.276	-0.119	20	30		CBEDMM
C[C@H](C#N)CNC(=O)Nc1nn(C)cc1-c1nn[n-]n1	ZINC000819844351	582543835	/nfs/dbraw/zinc/54/38/35/582543835.db2.gz	DRWXWTWDDYDDQE-ZCFIWIBFSA-N	-1	1	275.276	-0.119	20	30		CBEDMM
C[C@H](CNC(=O)[C@](C)(C#N)CC(=O)[O-])N1CCN(C)CC1	ZINC000820095659	582551901	/nfs/dbraw/zinc/55/19/01/582551901.db2.gz	LECNOJRPNICLPO-RISCZKNCSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
C[C@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])c1nnc[nH]1	ZINC000820113581	582552124	/nfs/dbraw/zinc/55/21/24/582552124.db2.gz	CMBDFGFRNFHYSB-QUBYGPBYSA-N	-1	1	251.246	-0.014	20	30		CBEDMM
CN1CCN(C)[C@H](CNC(=O)[C@@](C)(C#N)CC(=O)[O-])C1	ZINC000820626602	582577128	/nfs/dbraw/zinc/57/71/28/582577128.db2.gz	SAMLXYVVNXGIBF-ZWNOBZJWSA-N	-1	1	282.344	-0.647	20	30		CBEDMM
N#C[C@H]1CN(c2ccc(-c3nn[n-]n3)nc2)CCO1	ZINC000822806607	582648148	/nfs/dbraw/zinc/64/81/48/582648148.db2.gz	QDPHVPVALKQIHW-VIFPVBQESA-N	-1	1	257.257	-0.010	20	30		CBEDMM
C#CCNS(=O)(=O)c1ccc(F)cc1-c1nn[n-]n1	ZINC000823850256	582681647	/nfs/dbraw/zinc/68/16/47/582681647.db2.gz	LSCYRHKTYQKZJC-UHFFFAOYSA-N	-1	1	281.272	-0.083	20	30		CBEDMM
C#CCNC(=S)NNc1oc(C)nc1-c1nn[n-]n1	ZINC000823851004	582681699	/nfs/dbraw/zinc/68/16/99/582681699.db2.gz	XRKBDYQOFAMQCF-UHFFFAOYSA-N	-1	1	278.301	-0.413	20	30		CBEDMM
C=CCS(=O)(=O)CCNc1ccc(-c2nnn[n-]2)nn1	ZINC000823931739	582682980	/nfs/dbraw/zinc/68/29/80/582682980.db2.gz	DXWNXUATALJOLO-UHFFFAOYSA-N	-1	1	295.328	-0.331	20	30		CBEDMM
C=CCS(=O)(=O)CCNc1ccc(-c2nn[n-]n2)nn1	ZINC000823931739	582682981	/nfs/dbraw/zinc/68/29/81/582682981.db2.gz	DXWNXUATALJOLO-UHFFFAOYSA-N	-1	1	295.328	-0.331	20	30		CBEDMM
CC(C)[C@H](O)CC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000824206916	582690001	/nfs/dbraw/zinc/69/00/01/582690001.db2.gz	LURXUZHPZBEUDH-SSDOTTSWSA-N	-1	1	290.287	-0.193	20	30		CBEDMM
CC(C)CNC(=O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000824266046	582691574	/nfs/dbraw/zinc/69/15/74/582691574.db2.gz	CNFOKJOHVHKCBH-UHFFFAOYSA-N	-1	1	274.288	-0.293	20	30		CBEDMM
CCCS(=O)(=O)CCn1cnc(-c2nn[n-]n2)c1C#N	ZINC000825341857	582733055	/nfs/dbraw/zinc/73/30/55/582733055.db2.gz	LPPQVRCUTCZXJN-UHFFFAOYSA-N	-1	1	295.328	-0.240	20	30		CBEDMM
CCN(CC)C(=O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000825406063	582735885	/nfs/dbraw/zinc/73/58/85/582735885.db2.gz	HWLJHOZFSRMBFK-UHFFFAOYSA-N	-1	1	274.288	-0.197	20	30		CBEDMM
COC[C@@H](C#N)OC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000826148025	582761881	/nfs/dbraw/zinc/76/18/81/582761881.db2.gz	VPOWIAHFCFRDSV-MRVPVSSYSA-N	-1	1	274.240	-0.043	20	30		CBEDMM
COC[C@@H](C#N)OC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000826148025	582761884	/nfs/dbraw/zinc/76/18/84/582761884.db2.gz	VPOWIAHFCFRDSV-MRVPVSSYSA-N	-1	1	274.240	-0.043	20	30		CBEDMM
Cc1cc(NC(=O)Cn2cnc(-c3nn[n-]n3)c2C#N)on1	ZINC000826270048	582765291	/nfs/dbraw/zinc/76/52/91/582765291.db2.gz	IZGAIENVAMVHPU-UHFFFAOYSA-N	-1	1	299.254	-0.130	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)ncn1CC(=O)NCC1CC1	ZINC000826383128	582770381	/nfs/dbraw/zinc/77/03/81/582770381.db2.gz	LUKAFQOZOSIQER-UHFFFAOYSA-N	-1	1	272.272	-0.539	20	30		CBEDMM
N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)Cc1ccn[nH]1	ZINC000831082064	582955866	/nfs/dbraw/zinc/95/58/66/582955866.db2.gz	HIEKCAANHPCXBB-VIFPVBQESA-N	-1	1	263.257	-0.333	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)N1CCC(O)(C(=O)[O-])CC1	ZINC000833365582	583064138	/nfs/dbraw/zinc/06/41/38/583064138.db2.gz	NGUDFBJJOUFYFU-SECBINFHSA-N	-1	1	254.286	-0.964	20	30		CBEDMM
C#CCNC(=S)N1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833365287	583064203	/nfs/dbraw/zinc/06/42/03/583064203.db2.gz	GAVGRDAXYGNBMJ-SNVBAGLBSA-N	-1	1	269.370	-0.025	20	30		CBEDMM
C[C@H]1C[C@H](CNC(=O)[O-])CN1CC(=O)NCC#N	ZINC000833831528	583086125	/nfs/dbraw/zinc/08/61/25/583086125.db2.gz	OBBPIWGUIKBGRY-DTWKUNHWSA-N	-1	1	254.290	-0.396	20	30		CBEDMM
N#C[C@H]1CNC[C@H]1NC(=O)c1ccc(-c2nc(=O)o[n-]2)cc1	ZINC000834485342	583124898	/nfs/dbraw/zinc/12/48/98/583124898.db2.gz	VKCNTCXFNLGOIC-WDEREUQCSA-N	-1	1	299.290	-0.129	20	30		CBEDMM
N#C[C@H]1CNC[C@@H]1NC(=O)c1ccc(-c2nc(=O)o[n-]2)cc1	ZINC000834485341	583124922	/nfs/dbraw/zinc/12/49/22/583124922.db2.gz	VKCNTCXFNLGOIC-QWRGUYRKSA-N	-1	1	299.290	-0.129	20	30		CBEDMM
N#C[C@@H]1CNC[C@@H]1NC(=O)c1ccc(-c2nc(=O)o[n-]2)cc1	ZINC000834485340	583125008	/nfs/dbraw/zinc/12/50/08/583125008.db2.gz	VKCNTCXFNLGOIC-MNOVXSKESA-N	-1	1	299.290	-0.129	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C[C@H]1CCCO1)C(=O)OC	ZINC000841541016	583171891	/nfs/dbraw/zinc/17/18/91/583171891.db2.gz	PYVZSGUROHMPJH-ZJUUUORDSA-N	-1	1	275.326	-0.350	20	30		CBEDMM
C=CCOCCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000855775214	583648700	/nfs/dbraw/zinc/64/87/00/583648700.db2.gz	OMTDUMNVTYXRFG-UHFFFAOYSA-N	-1	1	281.312	-0.364	20	30		CBEDMM
O=c1nc(N=NC2CN3C[C@@H]2CCC3)nc2[nH][n-]cc1-2	ZINC000863091119	583831874	/nfs/dbraw/zinc/83/18/74/583831874.db2.gz	ARBUCFDHTDKAMO-ZETCQYMHSA-N	-1	1	273.300	-0.075	20	30		CBEDMM
C=CC[C@@H](CO)C[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867057595	583939956	/nfs/dbraw/zinc/93/99/56/583939956.db2.gz	VSERTJUQYIRXAW-MRVPVSSYSA-N	-1	1	270.376	-0.267	20	30		CBEDMM
C=CCOCC[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867071600	583940337	/nfs/dbraw/zinc/94/03/37/583940337.db2.gz	HGPIMRLCVHRYTN-UHFFFAOYSA-N	-1	1	256.349	-0.249	20	30		CBEDMM
C#C[C@H](CO)NS(=O)(=O)c1cc(OC)ccc1[O-]	ZINC000867340847	583949275	/nfs/dbraw/zinc/94/92/75/583949275.db2.gz	DOXYIXSYSLODIY-MRVPVSSYSA-N	-1	1	271.294	-0.327	20	30		CBEDMM
O=S(=O)([N-]CC#CCO)c1nc[nH]c1Br	ZINC000867467350	583954858	/nfs/dbraw/zinc/95/48/58/583954858.db2.gz	JUPYGSJOQFAKAR-UHFFFAOYSA-N	-1	1	294.130	-0.554	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)N=S(=O)(CC)CC	ZINC000867533726	583956813	/nfs/dbraw/zinc/95/68/13/583956813.db2.gz	QUROJJMKTBUBIH-MRVPVSSYSA-N	-1	1	270.376	-0.125	20	30		CBEDMM
CCC(N=NC1=NC(=O)C(=O)[N-]1)[C@@H]1CCCOC1	ZINC000872361406	584056097	/nfs/dbraw/zinc/05/60/97/584056097.db2.gz	ZZCMKZNVQUXOJH-SSDOTTSWSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)[C@H]1C[C@@H]2CC[C@H]1C2	ZINC000901060848	584844598	/nfs/dbraw/zinc/84/45/98/584844598.db2.gz	FVLNBODOPOTRSJ-VWYCJHECSA-N	-1	1	270.354	-0.156	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN[C@](C)(CC)C(=O)[O-]	ZINC000094228874	600563311	/nfs/dbraw/zinc/56/33/11/600563311.db2.gz	JYSQLYLDFCOTAD-LLVKDONJSA-N	-1	1	257.290	-0.159	20	30		CBEDMM
CN(C[C@@H]1CCN(CC(=O)NCCC#N)C1)C(=O)[O-]	ZINC000739661194	602534816	/nfs/dbraw/zinc/53/48/16/602534816.db2.gz	NBTVFSYBXXFTOA-JTQLQIEISA-N	-1	1	268.317	-0.052	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CC[C@H](CN(C)C(=O)[O-])C1	ZINC000738494986	602538409	/nfs/dbraw/zinc/53/84/09/602538409.db2.gz	HHFCLTDNTMSWIU-SNVBAGLBSA-N	-1	1	298.343	-0.070	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)NC1CN(C(=O)[O-])C1	ZINC000738461453	604777702	/nfs/dbraw/zinc/77/77/02/604777702.db2.gz	SHTFMINQAUWRQI-JTQLQIEISA-N	-1	1	251.286	-0.438	20	30		CBEDMM
C#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1[nH]nc(C)c1[O-]	ZINC000958584475	613321943	/nfs/dbraw/zinc/32/19/43/613321943.db2.gz	SFMNUTIIRYQHNG-MYJAWHEDSA-N	-1	1	260.297	-0.283	20	30		CBEDMM
C=C(Cl)CN[C@@H]1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000969211606	613385956	/nfs/dbraw/zinc/38/59/56/613385956.db2.gz	IQCHRWOEMQASER-SSDOTTSWSA-N	-1	1	299.718	-0.161	20	30		CBEDMM
C=CCN1CC[C@H](C)[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000967265013	613775325	/nfs/dbraw/zinc/77/53/25/613775325.db2.gz	RZAHQMVQZACTRU-DTWKUNHWSA-N	-1	1	293.327	-0.091	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC[C@@H](NCC#N)C1	ZINC000970471695	617148995	/nfs/dbraw/zinc/14/89/95/617148995.db2.gz	CZCQUJNJNVIHGL-SSDOTTSWSA-N	-1	1	293.283	-0.776	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@@]1(C(=O)OC)CCSC1	ZINC000289265489	656136993	/nfs/dbraw/zinc/13/69/93/656136993.db2.gz	VQDGVPOQMXSRML-JTQLQIEISA-N	-1	1	277.367	-0.022	20	30		CBEDMM
C#CCCS(=O)(=O)N1CCC[C@@H](c2nc(=O)[n-][nH]2)C1	ZINC000293243635	656137816	/nfs/dbraw/zinc/13/78/16/656137816.db2.gz	WOSBBBVLZVFFFL-SECBINFHSA-N	-1	1	284.341	-0.370	20	30		CBEDMM
C#CCO[N-]C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	ZINC000700600045	656176764	/nfs/dbraw/zinc/17/67/64/656176764.db2.gz	MGMLRGNVJQEMDC-VIFPVBQESA-N	-1	1	260.315	-0.661	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000717815223	656231079	/nfs/dbraw/zinc/23/10/79/656231079.db2.gz	YRYVAELHPNHKQQ-SSDOTTSWSA-N	-1	1	265.225	-0.191	20	30		CBEDMM
CCO[C@H]1CCCC(N=NC2=NC(=O)C(=O)[N-]2)C1	ZINC000905456518	656358139	/nfs/dbraw/zinc/35/81/39/656358139.db2.gz	IGVLSUPGIWAIRY-QMMMGPOBSA-N	-1	1	252.274	-0.077	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907480973	656511716	/nfs/dbraw/zinc/51/17/16/656511716.db2.gz	RGIVKARZJQZSLL-RNFRBKRXSA-N	-1	1	255.303	-0.637	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907480974	656511843	/nfs/dbraw/zinc/51/18/43/656511843.db2.gz	RGIVKARZJQZSLL-RQJHMYQMSA-N	-1	1	255.303	-0.637	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907480971	656512886	/nfs/dbraw/zinc/51/28/86/656512886.db2.gz	RGIVKARZJQZSLL-BQBZGAKWSA-N	-1	1	255.303	-0.637	20	30		CBEDMM
C#CCCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC000912549088	657285763	/nfs/dbraw/zinc/28/57/63/657285763.db2.gz	CQUUSDCAYSWBBI-UHFFFAOYSA-N	-1	1	271.298	-0.112	20	30		CBEDMM
CC#CCN1CC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001015117777	657408897	/nfs/dbraw/zinc/40/88/97/657408897.db2.gz	GJRJOLFNXXFFNN-QMMMGPOBSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C#CCN1CCC[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)[C@H]1C	ZINC000993550202	659869542	/nfs/dbraw/zinc/86/95/42/659869542.db2.gz	PFOBYPLIKLRYBB-RKDXNWHRSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@@](C)(COC)C(=O)OC	ZINC000288219903	790465676	/nfs/dbraw/zinc/46/56/76/790465676.db2.gz	DRYSXWZINVJUAN-JTQLQIEISA-N	-1	1	263.315	-0.493	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1cc(OC)ns1	ZINC000717704999	790756409	/nfs/dbraw/zinc/75/64/09/790756409.db2.gz	IEGTUVGFMCRGMN-ZCFIWIBFSA-N	-1	1	262.312	-0.576	20	30		CBEDMM
C=C(C)CN1C[C@@H](O)[C@H](NC(=O)c2[nH]nc(C)c2[O-])C1	ZINC001076882750	805645218	/nfs/dbraw/zinc/64/52/18/805645218.db2.gz	MEMQDVYBRNRAQO-NXEZZACHSA-N	-1	1	280.328	-0.225	20	30		CBEDMM
C=CCN1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1	ZINC001076916469	805653315	/nfs/dbraw/zinc/65/33/15/805653315.db2.gz	MFUJTYBXFVUQNX-MWLCHTKSSA-N	-1	1	263.297	-0.252	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1C[C@@H](C)[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001082451414	806178764	/nfs/dbraw/zinc/17/87/64/806178764.db2.gz	ZDGWLIJBKXQOLL-DJLDLDEBSA-N	-1	1	278.316	-0.394	20	30		CBEDMM
C#CCN1CCCC[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001024532546	798941041	/nfs/dbraw/zinc/94/10/41/798941041.db2.gz	JJSRWONJQDEGIY-SECBINFHSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
C=CCN1CC(CNC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001031895159	799556795	/nfs/dbraw/zinc/55/67/95/799556795.db2.gz	PIJKYWHVLQBEEB-UHFFFAOYSA-N	-1	1	278.312	-0.667	20	30		CBEDMM
N#CCN1CCO[C@@H](CNC(=O)c2ncccc2[O-])C1	ZINC001035344671	799900988	/nfs/dbraw/zinc/90/09/88/799900988.db2.gz	SQBUAUGZKYEZMI-JTQLQIEISA-N	-1	1	276.296	-0.259	20	30		CBEDMM
C=C(C)CN1CC[C@@H]1CNC(=O)c1cnc([O-])n(C)c1=O	ZINC001038584313	801217220	/nfs/dbraw/zinc/21/72/20/801217220.db2.gz	UXNBZDHVRUZGKB-SNVBAGLBSA-N	-1	1	292.339	-0.134	20	30		CBEDMM
C=C(C)CN1CC[C@H]1CNC(=O)c1cnc([O-])n(C)c1=O	ZINC001038584312	801218295	/nfs/dbraw/zinc/21/82/95/801218295.db2.gz	UXNBZDHVRUZGKB-JTQLQIEISA-N	-1	1	292.339	-0.134	20	30		CBEDMM
C=CCN1CC[C@@H]1CNC(=O)c1cc(=O)n2[n-]cnc2n1	ZINC001038919154	801266803	/nfs/dbraw/zinc/26/68/03/801266803.db2.gz	BBVMDHYCHRSBMI-SECBINFHSA-N	-1	1	288.311	-0.592	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCC[C@H]1CNCc1n[nH]c(=O)[n-]1	ZINC001044962165	801678113	/nfs/dbraw/zinc/67/81/13/801678113.db2.gz	GEJUFMJWAZMUCB-IUCAKERBSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
C=CCCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001322550212	803908315	/nfs/dbraw/zinc/90/83/15/803908315.db2.gz	HDVDHRYTXCUKEP-UHFFFAOYSA-N	-1	1	251.290	-0.024	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cccc2ncnn21	ZINC001152879833	815139746	/nfs/dbraw/zinc/13/97/46/815139746.db2.gz	DFMNHEWSHUIHHS-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
C=CC[C@@H](CO)CNC(=O)CCCc1nn[n-]n1	ZINC001152929080	815142441	/nfs/dbraw/zinc/14/24/41/815142441.db2.gz	BNECSTXUAGGBPK-SECBINFHSA-N	-1	1	253.306	-0.177	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnn2c1OCC2	ZINC001156177968	815342447	/nfs/dbraw/zinc/34/24/47/815342447.db2.gz	LDDBOAJCVSVZLD-UHFFFAOYSA-N	-1	1	279.216	-0.902	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1nccc2c[nH]nc21	ZINC001156479448	815361232	/nfs/dbraw/zinc/36/12/32/815361232.db2.gz	WSHVFBMOLYVSLP-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
CC#CCN1CC[C@H](NC(=O)c2[nH]nc(C)c2[O-])[C@@H](O)C1	ZINC001090199792	810440478	/nfs/dbraw/zinc/44/04/78/810440478.db2.gz	JRTSHXUVIQUTMG-QWRGUYRKSA-N	-1	1	292.339	-0.388	20	30		CBEDMM
C=CCN1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1n[nH]c(=O)[n-]c1=O)C2	ZINC001095695293	810756897	/nfs/dbraw/zinc/75/68/97/810756897.db2.gz	RCKMLFOYHSPHSH-VGMNWLOBSA-N	-1	1	291.311	-0.196	20	30		CBEDMM
CC(C)(CN=Nc1nc2[nH][n-]cc-2c(=O)n1)S(C)(=O)=O	ZINC001116380630	812251409	/nfs/dbraw/zinc/25/14/09/812251409.db2.gz	QYAPDDPVTQTUAR-UHFFFAOYSA-N	-1	1	298.328	-0.347	20	30		CBEDMM
CCOC(=O)c1cc(C=Nn2c(=O)cn[n-]c2=S)on1	ZINC001117717452	812437244	/nfs/dbraw/zinc/43/72/44/812437244.db2.gz	LBKMJYSJAKJJNJ-UHFFFAOYSA-N	-1	1	295.280	-0.026	20	30		CBEDMM
C#CC1CCN(c2nnc(-c3nnn[n-]3)n2C)CC1	ZINC001121267877	813058239	/nfs/dbraw/zinc/05/82/39/813058239.db2.gz	FSITZWVWEYTABL-UHFFFAOYSA-N	-1	1	258.289	-0.155	20	30		CBEDMM
C#CC1CCN(c2nnc(-c3nn[n-]n3)n2C)CC1	ZINC001121267877	813058246	/nfs/dbraw/zinc/05/82/46/813058246.db2.gz	FSITZWVWEYTABL-UHFFFAOYSA-N	-1	1	258.289	-0.155	20	30		CBEDMM
CC(C)C#CC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001126815883	813686885	/nfs/dbraw/zinc/68/68/85/813686885.db2.gz	OQZJEMZFUDGYAF-UHFFFAOYSA-N	-1	1	251.290	-0.625	20	30		CBEDMM
CC[C@@H](C#N)N(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001130232854	813920898	/nfs/dbraw/zinc/92/08/98/813920898.db2.gz	LQIOAJUBVSKNQR-YFKPBYRVSA-N	-1	1	251.246	-0.156	20	30		CBEDMM
C#CC[C@H](NC(=O)CCCc1nn[n-]n1)C(=O)OC	ZINC001141998336	814679415	/nfs/dbraw/zinc/67/94/15/814679415.db2.gz	MSHSYMRODWRCSC-QMMMGPOBSA-N	-1	1	265.273	-0.797	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)CN1CC(=O)NC1=O	ZINC001142091718	814685501	/nfs/dbraw/zinc/68/55/01/814685501.db2.gz	XJSMVLNHTVFMIP-UHFFFAOYSA-N	-1	1	291.267	-0.636	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ccncc1	ZINC001142178959	814699740	/nfs/dbraw/zinc/69/97/40/814699740.db2.gz	XOXQMFKDMOTKDV-UHFFFAOYSA-N	-1	1	262.229	-0.167	20	30		CBEDMM
CN(C)C(=O)CCC(=O)N([O-])C(=N)c1nonc1N	ZINC001143042077	814752158	/nfs/dbraw/zinc/75/21/58/814752158.db2.gz	QTOVGZUOIYVRTB-UHFFFAOYSA-N	-1	1	270.249	-0.937	20	30		CBEDMM
CCC1(C(=O)N([O-])C(=N)c2nonc2N)COC1	ZINC001143446859	814770382	/nfs/dbraw/zinc/77/03/82/814770382.db2.gz	NHIQDWGBJBEFDZ-UHFFFAOYSA-N	-1	1	255.234	-0.378	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(=O)[nH]c1	ZINC001147144079	814878025	/nfs/dbraw/zinc/87/80/25/814878025.db2.gz	VMGFCRQKOVJZKG-UHFFFAOYSA-N	-1	1	264.201	-0.391	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001296952906	816623047	/nfs/dbraw/zinc/62/30/47/816623047.db2.gz	DWHDKVAOYHTWRH-ZETCQYMHSA-N	-1	1	250.262	-0.831	20	30		CBEDMM
C#C[C@H](C)N(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001297186796	816635665	/nfs/dbraw/zinc/63/56/65/816635665.db2.gz	PTOASDMPIAJQGK-LURJTMIESA-N	-1	1	251.242	-0.010	20	30		CBEDMM
COc1cc(S(=O)(=O)[N-]CC(=O)NCC#N)sn1	ZINC001309475590	816830217	/nfs/dbraw/zinc/83/02/17/816830217.db2.gz	HGHZAJYJMATDBG-UHFFFAOYSA-N	-1	1	290.326	-0.930	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C1(COC)CC1)C(=O)OC	ZINC001309573328	816833439	/nfs/dbraw/zinc/83/34/39/816833439.db2.gz	NBYIRVWJSJEWTM-VIFPVBQESA-N	-1	1	275.326	-0.350	20	30		CBEDMM
C=CCOCC(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001316975459	816912348	/nfs/dbraw/zinc/91/23/48/816912348.db2.gz	ZCWPDWWBKXGCNE-JTQLQIEISA-N	-1	1	295.343	-0.999	20	30		CBEDMM
CN(CCNCc1n[nH]c(=O)[n-]1)C(=O)C#CC1CC1	ZINC001317585341	817023192	/nfs/dbraw/zinc/02/31/92/817023192.db2.gz	PVXBEMBYRLVZDA-UHFFFAOYSA-N	-1	1	263.301	-0.528	20	30		CBEDMM
N#CCn1cc(NC(=O)CCn2cc[n-]c(=O)c2=O)cn1	ZINC001318443873	817109926	/nfs/dbraw/zinc/10/99/26/817109926.db2.gz	LVVNSIZQPABULA-UHFFFAOYSA-N	-1	1	288.267	-0.715	20	30		CBEDMM
CN(C)CCN(CC(=O)[O-])S(=O)(=O)CCCCC#N	ZINC001319637498	817228065	/nfs/dbraw/zinc/22/80/65/817228065.db2.gz	LGOPUBHNBNGIBP-UHFFFAOYSA-N	-1	1	291.373	-0.042	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)C1CCOCC1	ZINC001259919227	826106618	/nfs/dbraw/zinc/10/66/18/826106618.db2.gz	MMOOGJYYSULJBX-SECBINFHSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
N#Cc1cncnc1Nc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001170214152	820282147	/nfs/dbraw/zinc/28/21/47/820282147.db2.gz	YHAWCPQJEGHXHJ-UHFFFAOYSA-N	-1	1	270.212	-0.457	20	30		CBEDMM
COc1ccc(CC(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001177874332	820547155	/nfs/dbraw/zinc/54/71/55/820547155.db2.gz	VXSDAEQFHDEWAE-UHFFFAOYSA-N	-1	1	292.255	-0.159	20	30		CBEDMM
Cc1cc(CC(=O)N([O-])C(=N)c2nonc2N)nn1C	ZINC001177885168	820547799	/nfs/dbraw/zinc/54/77/99/820547799.db2.gz	PZRUMTDXWNHGFI-UHFFFAOYSA-N	-1	1	279.260	-0.520	20	30		CBEDMM
N#Cc1ccc(NC(=O)CN2C(=O)CNC2=O)c([O-])c1	ZINC001180382537	820674040	/nfs/dbraw/zinc/67/40/40/820674040.db2.gz	PDPBCJJPZSSTBC-UHFFFAOYSA-N	-1	1	274.236	-0.246	20	30		CBEDMM
CC1(C)OC[C@H](C(=O)N([O-])C(=N)c2nonc2N)O1	ZINC001181738011	820818913	/nfs/dbraw/zinc/81/89/13/820818913.db2.gz	WVBBJTWVINPIMI-SCSAIBSYSA-N	-1	1	271.233	-0.654	20	30		CBEDMM
COCC(C)(C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001181939367	820841413	/nfs/dbraw/zinc/84/14/13/820841413.db2.gz	JWHKGAYEKGDEJY-UHFFFAOYSA-N	-1	1	257.250	-0.132	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@H]1C[C@@H]1C(N)=O	ZINC001182375937	820902601	/nfs/dbraw/zinc/90/26/01/820902601.db2.gz	FJQLWHGQTPWUNA-YUMQZZPRSA-N	-1	1	262.269	-0.067	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)C1CS(=O)(=O)C1	ZINC001182815152	820948123	/nfs/dbraw/zinc/94/81/23/820948123.db2.gz	VXMQCPOMJCPSSI-UHFFFAOYSA-N	-1	1	283.309	-0.143	20	30		CBEDMM
CCCC[C@H](NC=O)C(=O)N([O-])C(=N)c1nonc1N	ZINC001184579643	821079293	/nfs/dbraw/zinc/07/92/93/821079293.db2.gz	AWSNYNBEHAWXKU-LURJTMIESA-N	-1	1	284.276	-0.500	20	30		CBEDMM
COC(=O)[C@H](CS)[N-]S(=O)(=O)c1nccs1	ZINC001187909265	822308493	/nfs/dbraw/zinc/30/84/93/822308493.db2.gz	ZOVHUGHFYZVCOR-YFKPBYRVSA-N	-1	1	282.368	-0.107	20	30		CBEDMM
N#CCN[C@@H](CO)CNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001283811906	828551186	/nfs/dbraw/zinc/55/11/86/828551186.db2.gz	AELTXYMUICHPBO-SECBINFHSA-N	-1	1	291.311	-0.737	20	30		CBEDMM
CN(C)c1ccc(C(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001191050719	823871039	/nfs/dbraw/zinc/87/10/39/823871039.db2.gz	BHXREIVVNSCNSP-UHFFFAOYSA-N	-1	1	291.271	-0.030	20	30		CBEDMM
Cc1[nH]nc(C(=O)N([O-])C(=N)c2nonc2N)c1C	ZINC001191109696	823875345	/nfs/dbraw/zinc/87/53/45/823875345.db2.gz	FGSRBTUPYZCOKL-UHFFFAOYSA-N	-1	1	265.233	-0.151	20	30		CBEDMM
CSc1ncc(C(=O)N[C@H](C#N)C(N)=O)c(=O)[n-]1	ZINC001191438214	823893272	/nfs/dbraw/zinc/89/32/72/823893272.db2.gz	UWFGNFDENIMVDK-RXMQYKEDSA-N	-1	1	267.270	-0.989	20	30		CBEDMM
N#Cc1cc(C(=O)Nc2c(N)[nH]c(=O)[n-]c2=O)ccn1	ZINC001191540345	823902819	/nfs/dbraw/zinc/90/28/19/823902819.db2.gz	PRYIKNSIBKWPLR-UHFFFAOYSA-N	-1	1	272.224	-0.011	20	30		CBEDMM
CCc1cc(C(=O)N([O-])C(=N)c2nonc2N)nn1C	ZINC001191634485	823910523	/nfs/dbraw/zinc/91/05/23/823910523.db2.gz	JGCVFLZMEIRWCM-UHFFFAOYSA-N	-1	1	279.260	-0.195	20	30		CBEDMM
Cn1ncc(C(=O)N([O-])C(=N)c2nonc2N)c1Cl	ZINC001191934146	823932556	/nfs/dbraw/zinc/93/25/56/823932556.db2.gz	KQKAVJZYURKWGZ-UHFFFAOYSA-N	-1	1	285.651	-0.104	20	30		CBEDMM
CCOC(=O)c1nnc(C[N-]S(=O)(=O)[C@@H](C)C#N)o1	ZINC001193168981	824011711	/nfs/dbraw/zinc/01/17/11/824011711.db2.gz	PBOIALSMTMSULE-LURJTMIESA-N	-1	1	288.285	-0.422	20	30		CBEDMM
COC(=O)[C@@H](Cc1cccnc1)[N-]S(=O)(=O)[C@H](C)C#N	ZINC001193194233	824013916	/nfs/dbraw/zinc/01/39/16/824013916.db2.gz	PSQLBFQYEXPNQO-MWLCHTKSSA-N	-1	1	297.336	-0.003	20	30		CBEDMM
CCOC(=O)[C@H](CS)[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC001193277908	824018696	/nfs/dbraw/zinc/01/86/96/824018696.db2.gz	DIKWAKLZMCEIKI-BDAKNGLRSA-N	-1	1	297.398	-0.054	20	30		CBEDMM
Cc1c(C(=O)N([O-])C(=N)c2nonc2N)ncn1C	ZINC001194849554	824092912	/nfs/dbraw/zinc/09/29/12/824092912.db2.gz	MRGZRXGMTFKOMU-UHFFFAOYSA-N	-1	1	265.233	-0.449	20	30		CBEDMM
Cc1cnn(C)c1C(=O)N([O-])C(=N)c1nonc1N	ZINC001195503877	824119647	/nfs/dbraw/zinc/11/96/47/824119647.db2.gz	QSVFJOLPZCVAPN-UHFFFAOYSA-N	-1	1	265.233	-0.449	20	30		CBEDMM
N#C[C@@H]1CN(C(=O)c2c[nH]c(=S)[n-]c2=O)CCO1	ZINC001196015733	824144468	/nfs/dbraw/zinc/14/44/68/824144468.db2.gz	HMXSSQCMZFAEFJ-ZCFIWIBFSA-N	-1	1	266.282	-0.165	20	30		CBEDMM
COC(=O)[C@@H](N)C=C([O-])NC(=NC#N)c1ccncc1	ZINC001219971839	824926554	/nfs/dbraw/zinc/92/65/54/824926554.db2.gz	CHYCMXPNPHKTFO-VIFPVBQESA-N	-1	1	275.268	-0.684	20	30		CBEDMM
C=CCOC[C@@H](CS(=O)(=O)[O-])OCc1nn[nH]n1	ZINC001223027790	825225586	/nfs/dbraw/zinc/22/55/86/825225586.db2.gz	SPOJDGVHODWGAU-ZETCQYMHSA-N	-1	1	278.290	-0.825	20	30		CBEDMM
C#C[C@@H](Oc1c(=O)[n-]cnc1C(=O)OC)C(=O)OCC	ZINC001233758005	825433861	/nfs/dbraw/zinc/43/38/61/825433861.db2.gz	IQFAPEJKFPTWIS-SSDOTTSWSA-N	-1	1	280.236	-0.088	20	30		CBEDMM
CCOC(=O)[C@@H](C#N)[N-]S(=O)(=O)C(F)(F)F	ZINC001252385869	825837141	/nfs/dbraw/zinc/83/71/41/825837141.db2.gz	FDXSRBBXAYSIHH-SCSAIBSYSA-N	-1	1	260.193	-0.119	20	30		CBEDMM
C=CCS(=O)(=O)[N-][C@@H](C(=O)OCC)[C@@H](C)O	ZINC001259934030	826108911	/nfs/dbraw/zinc/10/89/11/826108911.db2.gz	CLVFKILVWWWVSV-HTQZYQBOSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
C=CCN1CC(CNC(=O)CCc2n[nH]c(=O)[n-]c2=O)C1	ZINC001267688207	827199981	/nfs/dbraw/zinc/19/99/81/827199981.db2.gz	FNYKTODQYMLZDR-UHFFFAOYSA-N	-1	1	293.327	-0.551	20	30		CBEDMM
C=CCOCC(=O)N(C)[C@@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001268053012	827248202	/nfs/dbraw/zinc/24/82/02/827248202.db2.gz	BUURWKSHDCIXOG-VIFPVBQESA-N	-1	1	283.332	-0.351	20	30		CBEDMM
O=C(C#CC1CC1)N[C@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001276583457	828152056	/nfs/dbraw/zinc/15/20/56/828152056.db2.gz	ARZMKVMGNXRMQA-LLVKDONJSA-N	-1	1	289.339	-0.092	20	30		CBEDMM
Cc1c(C(=O)N(C)c2nn[n-]n2)cnn1CCC#N	ZINC001279182215	828317862	/nfs/dbraw/zinc/31/78/62/828317862.db2.gz	ZLZDNELLPKTWEB-UHFFFAOYSA-N	-1	1	260.261	-0.105	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N1CC[C@@H](c2nn[n-]n2)C1	ZINC001350236421	890951571	/nfs/dbraw/zinc/95/15/71/890951571.db2.gz	WYLUKXMNSUZFSP-LDYMZIIASA-N	-1	1	251.290	-0.157	20	30		CBEDMM
Cc1cc(C)nc([N-]N=C2C(=O)NC(=O)NC2=O)n1	ZINC001330266891	886405365	/nfs/dbraw/zinc/40/53/65/886405365.db2.gz	JSKGTZOUVZCJKQ-UHFFFAOYSA-N	-1	1	262.229	-0.773	20	30		CBEDMM
CO[C@@H]1COC[C@@H]1[N-]S(=O)(=O)CC1(C#N)CC1	ZINC001463903917	914937995	/nfs/dbraw/zinc/93/79/95/914937995.db2.gz	SXRYFMZXZQPJDB-DTWKUNHWSA-N	-1	1	260.315	-0.377	20	30		CBEDMM
COC(=O)[C@@](C)(CO)[N-]S(=O)(=O)CCCC#N	ZINC001191190492	884729331	/nfs/dbraw/zinc/72/93/31/884729331.db2.gz	GIWHGRFWXFBEIV-SECBINFHSA-N	-1	1	264.303	-0.866	20	30		CBEDMM
O=c1nc(N=NC2CCS(=O)(=O)C2)nc2[nH][n-]cc1-2	ZINC001326995282	885219930	/nfs/dbraw/zinc/21/99/30/885219930.db2.gz	JNNXKBOZPKRGIZ-UHFFFAOYSA-N	-1	1	282.285	-0.982	20	30		CBEDMM
C#CCN(C)[C@@H](C)CNC(=O)CCc1n[nH]c(=O)[n-]c1=O	ZINC001329485716	886090397	/nfs/dbraw/zinc/09/03/97/886090397.db2.gz	CFTYSRGINQVNLB-VIFPVBQESA-N	-1	1	293.327	-0.715	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCN([C@@H](C)CC(=O)[O-])CC1	ZINC001332174784	887142857	/nfs/dbraw/zinc/14/28/57/887142857.db2.gz	HPQXZCIAMNVEDZ-GWCFXTLKSA-N	-1	1	270.329	-0.069	20	30		CBEDMM
CC[C@H](C#N)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001332589067	887367264	/nfs/dbraw/zinc/36/72/64/887367264.db2.gz	QJDDRVWZZQFNHH-HTQZYQBOSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
CC[C@H](C#N)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001332589070	887367490	/nfs/dbraw/zinc/36/74/90/887367490.db2.gz	QJDDRVWZZQFNHH-SFYZADRCSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
C#C[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)[C@H]1CCCO1	ZINC001448016891	913193462	/nfs/dbraw/zinc/19/34/62/913193462.db2.gz	AVGNUGTZZCMDAB-HTQZYQBOSA-N	-1	1	293.279	-0.193	20	30		CBEDMM
C=CCN(CC=C)C(=O)[C@]1(C(=O)[O-])CNCCO1	ZINC001336690834	888847106	/nfs/dbraw/zinc/84/71/06/888847106.db2.gz	AANNEOYROCBMHG-LBPRGKRZSA-N	-1	1	254.286	-0.370	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(-c2noc(=O)[n-]2)n1C	ZINC001341867267	889676624	/nfs/dbraw/zinc/67/66/24/889676624.db2.gz	PYTSXLMTMOFGKR-UHFFFAOYSA-N	-1	1	272.268	-0.379	20	30		CBEDMM
Cn1[n-]c(COC(=O)c2ccc(C#N)cn2)nc1=O	ZINC001342638935	889807603	/nfs/dbraw/zinc/80/76/03/889807603.db2.gz	XEUGSRWZEXALFA-UHFFFAOYSA-N	-1	1	259.225	-0.268	20	30		CBEDMM
C=C[C@H](C)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001346505426	890308461	/nfs/dbraw/zinc/30/84/61/890308461.db2.gz	QCRSPCOWQFNSMP-QMMMGPOBSA-N	-1	1	273.296	-0.029	20	30		CBEDMM
C#CCOCCN(C)C(=O)CCCc1nn[n-]n1	ZINC001348890667	890721520	/nfs/dbraw/zinc/72/15/20/890721520.db2.gz	HARSFDRHADNHEP-UHFFFAOYSA-N	-1	1	251.290	-0.369	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nnn[n-]2)n1C[C@@H]1CCOC1	ZINC001349312445	890794439	/nfs/dbraw/zinc/79/44/39/890794439.db2.gz	JPTHTNKHGYHXHW-VIFPVBQESA-N	-1	1	288.315	-0.436	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nn[n-]n2)n1C[C@@H]1CCOC1	ZINC001349312445	890794452	/nfs/dbraw/zinc/79/44/52/890794452.db2.gz	JPTHTNKHGYHXHW-VIFPVBQESA-N	-1	1	288.315	-0.436	20	30		CBEDMM
C=CCOC[C@H](NC(=O)[C@H]1CCCN1C)C(=O)[O-]	ZINC001350770124	891038553	/nfs/dbraw/zinc/03/85/53/891038553.db2.gz	YQTNMZDIYIYTOK-VHSXEESVSA-N	-1	1	256.302	-0.147	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CCCOCC1	ZINC001351669377	891169770	/nfs/dbraw/zinc/16/97/70/891169770.db2.gz	QTTDAVLWPREYQX-UHFFFAOYSA-N	-1	1	290.331	-0.205	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CCCOCC1	ZINC001351669377	891169781	/nfs/dbraw/zinc/16/97/81/891169781.db2.gz	QTTDAVLWPREYQX-UHFFFAOYSA-N	-1	1	290.331	-0.205	20	30		CBEDMM
Cc1cc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)ncc1C#N	ZINC001362087886	892423381	/nfs/dbraw/zinc/42/33/81/892423381.db2.gz	HFRVSPJUCFIQRB-LLVKDONJSA-N	-1	1	299.294	-0.012	20	30		CBEDMM
N#CC1(CC(=O)N2CCC(O)(c3nn[n-]n3)CC2)CC1	ZINC001362564006	892790318	/nfs/dbraw/zinc/79/03/18/892790318.db2.gz	XFVIVGRGGCXJCA-UHFFFAOYSA-N	-1	1	276.300	-0.296	20	30		CBEDMM
C[C@H]1CN2CCN1C[C@@H]2C(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC001362612077	892840528	/nfs/dbraw/zinc/84/05/28/892840528.db2.gz	KCOMZECJNDXIGY-GZMMTYOYSA-N	-1	1	285.311	-0.520	20	30		CBEDMM
N#Cc1cccc(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)n1	ZINC001362727404	892969051	/nfs/dbraw/zinc/96/90/51/892969051.db2.gz	RFYJZQFLTKSDLC-UHFFFAOYSA-N	-1	1	299.294	-0.410	20	30		CBEDMM
Cc1[nH]c(C#N)cc1C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001362762835	893005061	/nfs/dbraw/zinc/00/50/61/893005061.db2.gz	WTAHWYVOIRFEEG-JTQLQIEISA-N	-1	1	287.283	-0.078	20	30		CBEDMM
N#Cc1ccccc1C(F)(F)C(=O)[N-][C@@H](CO)C(N)=O	ZINC001362801558	893045406	/nfs/dbraw/zinc/04/54/06/893045406.db2.gz	HPVJPNACQTZIQI-VIFPVBQESA-N	-1	1	283.234	-0.388	20	30		CBEDMM
COC(=O)[C@](C)(CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC001363435290	893675315	/nfs/dbraw/zinc/67/53/15/893675315.db2.gz	YQEOBYROMUUINS-ZDUSSCGKSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
CC(C)CN(Cc1nn[n-]n1)C(=O)Cn1cnc(C#N)n1	ZINC001363546465	893783923	/nfs/dbraw/zinc/78/39/23/893783923.db2.gz	QVIPCYYMNOSYDP-UHFFFAOYSA-N	-1	1	289.303	-0.652	20	30		CBEDMM
COC[C@@H](NC(=O)c1ncc(C#N)cc1C)c1nn[n-]n1	ZINC001363584292	893818879	/nfs/dbraw/zinc/81/88/79/893818879.db2.gz	DNVIGVONPAJYSL-SECBINFHSA-N	-1	1	287.283	-0.108	20	30		CBEDMM
CNC(=O)C[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001364011835	894147319	/nfs/dbraw/zinc/14/73/19/894147319.db2.gz	RGTQBJMCNGGWSH-SSDOTTSWSA-N	-1	1	271.298	-0.046	20	30		CBEDMM
Cn1c(=O)[n-]c(N2CC[C@H](c3nc[nH]n3)C2)c(C#N)c1=O	ZINC001364212739	894260138	/nfs/dbraw/zinc/26/01/38/894260138.db2.gz	PAPQVQLRPXKODX-ZETCQYMHSA-N	-1	1	287.283	-0.943	20	30		CBEDMM
C[C@H](C#N)C(=O)N(C)[C@@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001369206348	896167149	/nfs/dbraw/zinc/16/71/49/896167149.db2.gz	KNFXYIMNTTUIPP-SCZZXKLOSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
C#Cc1cncc(C(=O)N[C@@H](COC)c2nn[n-]n2)c1	ZINC001455728613	914399674	/nfs/dbraw/zinc/39/96/74/914399674.db2.gz	JLRODGHDJBPTSI-JTQLQIEISA-N	-1	1	272.268	-0.307	20	30		CBEDMM
C[C@H](C#N)C(=O)NCC[C@H]1CCN(Cc2n[nH]c(=O)[n-]2)C1	ZINC001391304286	900351141	/nfs/dbraw/zinc/35/11/41/900351141.db2.gz	XHYSIOKTYGBKMB-ZJUUUORDSA-N	-1	1	292.343	-0.002	20	30		CBEDMM
C[C@@H](C#N)C(=O)NCC[C@H]1CCN(Cc2n[nH]c(=O)[n-]2)C1	ZINC001391304279	900351261	/nfs/dbraw/zinc/35/12/61/900351261.db2.gz	XHYSIOKTYGBKMB-UWVGGRQHSA-N	-1	1	292.343	-0.002	20	30		CBEDMM
CCN(CCNC(=O)[C@H](C)C#N)Cc1nc(=O)n(C)[n-]1	ZINC001403820258	902862634	/nfs/dbraw/zinc/86/26/34/902862634.db2.gz	DYWKUJZUNXJKPH-SECBINFHSA-N	-1	1	280.332	-0.794	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCOC[C@@H]1C#N	ZINC001412534123	904611727	/nfs/dbraw/zinc/61/17/27/904611727.db2.gz	NKUUVNYGPVOPHV-LURJTMIESA-N	-1	1	280.240	-0.739	20	30		CBEDMM
COc1cnc([C@H]2CCCN2CC(=O)NCC#N)[n-]c1=O	ZINC001460908039	914837395	/nfs/dbraw/zinc/83/73/95/914837395.db2.gz	IBSBUBRSBLKPQJ-SECBINFHSA-N	-1	1	291.311	-0.033	20	30		CBEDMM
CCOC(=O)c1c[n-]c(NC(=O)Cn2cnc(C#N)n2)n1	ZINC001417893541	906099009	/nfs/dbraw/zinc/09/90/09/906099009.db2.gz	ZGROPDVJPSPXIB-UHFFFAOYSA-N	-1	1	289.255	-0.312	20	30		CBEDMM
N#C[C@H]1CN(C(=O)CCc2nn[n-]n2)CCN1C1CC1	ZINC001418949071	906524119	/nfs/dbraw/zinc/52/41/19/906524119.db2.gz	VLKQNOZSEIRCBM-JTQLQIEISA-N	-1	1	275.316	-0.669	20	30		CBEDMM
C[C@H](C#N)C(=O)NCCN(Cc1nc(=O)n(C)[n-]1)C1CC1	ZINC001437777310	910739303	/nfs/dbraw/zinc/73/93/03/910739303.db2.gz	GAYHSXHRCUCMEE-SECBINFHSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C[C@@H](C#N)C(=O)NCCN(Cc1nc(=O)n(C)[n-]1)C1CC1	ZINC001437777326	910740131	/nfs/dbraw/zinc/74/01/31/910740131.db2.gz	GAYHSXHRCUCMEE-VIFPVBQESA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C=CCOCC(=O)N(C)C[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001507062079	921665323	/nfs/dbraw/zinc/66/53/23/921665323.db2.gz	KQHPEVICXYOSBP-SECBINFHSA-N	-1	1	283.332	-0.351	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@H](NCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001441181011	911621762	/nfs/dbraw/zinc/62/17/62/911621762.db2.gz	YNBFREHIYFGNTR-APPZFPTMSA-N	-1	1	278.316	-0.346	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@@H](NCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001441181061	911622052	/nfs/dbraw/zinc/62/20/52/911622052.db2.gz	YNBFREHIYFGNTR-IONNQARKSA-N	-1	1	278.316	-0.346	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC[C@H]2CNC(=O)C2)o1	ZINC001464478775	914985382	/nfs/dbraw/zinc/98/53/82/914985382.db2.gz	UYTIAFULGGFKBD-MRVPVSSYSA-N	-1	1	283.309	-0.044	20	30		CBEDMM
C[C@@H]([N-]S(=O)(=O)c1cccnc1C#N)c1nnnn1C	ZINC001464745647	915008430	/nfs/dbraw/zinc/00/84/30/915008430.db2.gz	XXIOOMZRBBUMTR-SSDOTTSWSA-N	-1	1	293.312	-0.484	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC1(C#N)CC1	ZINC001465136281	915039831	/nfs/dbraw/zinc/03/98/31/915039831.db2.gz	GJSAKPKGAXKMHQ-UHFFFAOYSA-N	-1	1	250.214	-0.318	20	30		CBEDMM
Cn1c(=O)[n-]c(NCCc2ccn[nH]2)c(C#N)c1=O	ZINC001472867554	915775602	/nfs/dbraw/zinc/77/56/02/915775602.db2.gz	HOFJIPJLRMJHOZ-UHFFFAOYSA-N	-1	1	260.257	-0.677	20	30		CBEDMM
CO[C@@H]1COC[C@@H]1NCc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001473536028	915827192	/nfs/dbraw/zinc/82/71/92/915827192.db2.gz	VYBQKURQPCIZHF-WDEREUQCSA-N	-1	1	289.295	-0.190	20	30		CBEDMM
C=C[C@H](CO)NCc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001473667068	915851591	/nfs/dbraw/zinc/85/15/91/915851591.db2.gz	CLOURRUYNCLXGL-SECBINFHSA-N	-1	1	259.269	-0.057	20	30		CBEDMM
C=CC[C@@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001474973024	915909306	/nfs/dbraw/zinc/90/93/06/915909306.db2.gz	VKUUZCOORMNNQY-SSDOTTSWSA-N	-1	1	273.314	-0.271	20	30		CBEDMM
CC(C)[C@@H](CNC(=O)[C@@H](C)C#N)NCc1n[nH]c(=O)[n-]1	ZINC001482520679	917153459	/nfs/dbraw/zinc/15/34/59/917153459.db2.gz	BLVKRYZBQIIYAW-DTWKUNHWSA-N	-1	1	280.332	-0.100	20	30		CBEDMM
C=CCOCC(=O)N1C[C@H](NCc2n[nH]c(=O)[n-]2)C[C@@H]1C	ZINC001486105270	918368098	/nfs/dbraw/zinc/36/80/98/918368098.db2.gz	OZULLGSEDUMHJP-VHSXEESVSA-N	-1	1	295.343	-0.208	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N(C)CCNCc1n[nH]c(=O)[n-]1	ZINC001493534787	919572459	/nfs/dbraw/zinc/57/24/59/919572459.db2.gz	SMJXRKXEUNAGSZ-LBPRGKRZSA-N	-1	1	283.332	-0.615	20	30		CBEDMM
C#CCO[C@H](C)C(=O)NC[C@@H](CC)NCc1n[nH]c(=O)[n-]1	ZINC001494984694	919835867	/nfs/dbraw/zinc/83/58/67/919835867.db2.gz	KCDXFUUGBPCIOG-NXEZZACHSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
C=C(C)C(C)(C)C(=O)NC[C@@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001497032520	920214370	/nfs/dbraw/zinc/21/43/70/920214370.db2.gz	KJWNBPKKSLWXPF-VIFPVBQESA-N	-1	1	297.359	-0.321	20	30		CBEDMM
C#CCCCC(=O)N[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001497813411	920400709	/nfs/dbraw/zinc/40/07/09/920400709.db2.gz	VHBWRKLHYVJIFC-SECBINFHSA-N	-1	1	265.317	-0.092	20	30		CBEDMM
C=C(Cl)CNC1(CNC(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC001499279134	920729750	/nfs/dbraw/zinc/72/97/50/920729750.db2.gz	TWQSMAMURGDRGH-UHFFFAOYSA-N	-1	1	299.718	-0.113	20	30		CBEDMM
C[C@@H](C#N)CN(C)c1nnc(-c2noc(=O)[n-]2)n1C	ZINC001526019932	922686303	/nfs/dbraw/zinc/68/63/03/922686303.db2.gz	ZBMIBCXEKOYFGP-LURJTMIESA-N	-1	1	263.261	-0.246	20	30		CBEDMM
C=C(C)C[C@H](NC(C)=O)C(=O)N(C)c1nn[n-]n1	ZINC001532085823	923021931	/nfs/dbraw/zinc/02/19/31/923021931.db2.gz	VIPNWJJGWGSZRA-QMMMGPOBSA-N	-1	1	252.278	-0.367	20	30		CBEDMM
C=CCN(C(=O)CCc1nn[n-]n1)[C@@H]1CCS(=O)(=O)C1	ZINC001542217169	923268873	/nfs/dbraw/zinc/26/88/73/923268873.db2.gz	RTMGEHFQFRVJHX-SECBINFHSA-N	-1	1	299.356	-0.666	20	30		CBEDMM
O=C(C#CC1CCOCC1)N1CC[C@@H](c2nn[n-]n2)C1	ZINC001548761897	923497472	/nfs/dbraw/zinc/49/74/72/923497472.db2.gz	JKSXDMZWECDDPP-LLVKDONJSA-N	-1	1	275.312	-0.054	20	30		CBEDMM
O=C(N[C@H]1CCN(O)C1=O)C(=O)c1ccc([O-])cc1	ZINC001556750182	924082564	/nfs/dbraw/zinc/08/25/64/924082564.db2.gz	BPOYODILGOLJLG-VIFPVBQESA-N	-1	1	264.237	-0.319	20	30		CBEDMM
CSc1nc(=O)[n-]c(C)c1C(=O)N[C@@H]1CCN(O)C1=O	ZINC001556750744	924083171	/nfs/dbraw/zinc/08/31/71/924083171.db2.gz	UMPYVIFIBBLDAR-ZCFIWIBFSA-N	-1	1	298.324	-0.068	20	30		CBEDMM
N#Cc1ncccc1S(=O)(=O)[N-]CC(F)(F)CO	ZINC000236478850	352289458	/nfs/dbraw/zinc/28/94/58/352289458.db2.gz	FIINETHGXWEAPC-UHFFFAOYSA-N	-1	1	277.252	-0.141	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@H](CC(=O)OC)C(=O)OC	ZINC000268872745	352460155	/nfs/dbraw/zinc/46/01/55/352460155.db2.gz	PLIHTXMLCACOFO-MRVPVSSYSA-N	-1	1	279.314	-0.413	20	30		CBEDMM
CCCNC(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286443165	352644333	/nfs/dbraw/zinc/64/43/33/352644333.db2.gz	ICBOGHWFDILPDT-UHFFFAOYSA-N	-1	1	271.298	-0.044	20	30		CBEDMM
C[C@@H]1OCC[C@@]1(O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286505056	352646192	/nfs/dbraw/zinc/64/61/92/352646192.db2.gz	ABSQPEUSCVRCSP-GZMMTYOYSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@]2(O)CCOC2)o1	ZINC000286814676	352649338	/nfs/dbraw/zinc/64/93/38/352649338.db2.gz	ADYOCGBTRNXHQD-JTQLQIEISA-N	-1	1	272.282	-0.419	20	30		CBEDMM
COCC[C@@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287398617	352655301	/nfs/dbraw/zinc/65/53/01/352655301.db2.gz	OIJPAUSASNWVLE-QMMMGPOBSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CN3CCN2CC3)o1	ZINC000287686852	352659600	/nfs/dbraw/zinc/65/96/00/352659600.db2.gz	FAGJKGRSPRRNCW-JTQLQIEISA-N	-1	1	296.352	-0.571	20	30		CBEDMM
Cc1onc(N)c1S(=O)(=O)[N-]CCn1cnc(C#N)n1	ZINC000289975907	352670442	/nfs/dbraw/zinc/67/04/42/352670442.db2.gz	USDGNCAUXYUZOG-UHFFFAOYSA-N	-1	1	297.300	-0.993	20	30		CBEDMM
CC[C@@H](C#N)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000352361378	353481796	/nfs/dbraw/zinc/48/17/96/353481796.db2.gz	JZCWQJOWFWZBEH-QMMMGPOBSA-N	-1	1	262.269	-0.065	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)NC(C)C)C(=O)OC	ZINC000360621974	353658378	/nfs/dbraw/zinc/65/83/78/353658378.db2.gz	VYMQWQYHTDOGQA-SECBINFHSA-N	-1	1	280.346	-0.437	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000360617772	353658744	/nfs/dbraw/zinc/65/87/44/353658744.db2.gz	GFBPRSYDQKFNSJ-SNVBAGLBSA-N	-1	1	290.341	-0.046	20	30		CBEDMM
CC1(C#N)CN(C(=O)CNC(=O)c2ncccc2[O-])C1	ZINC000361209743	353661080	/nfs/dbraw/zinc/66/10/80/353661080.db2.gz	VLKJBLDQTJKQJO-UHFFFAOYSA-N	-1	1	274.280	-0.111	20	30		CBEDMM
CN(C)c1nc(C(=O)N[C@]2(C#N)CCOC2)cc(=O)[n-]1	ZINC000434257973	354254048	/nfs/dbraw/zinc/25/40/48/354254048.db2.gz	BPSUDGGYRRKYKZ-LBPRGKRZSA-N	-1	1	277.284	-0.339	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000445133079	354280472	/nfs/dbraw/zinc/28/04/72/354280472.db2.gz	KGJJHCYNOVTFTE-UHFFFAOYSA-N	-1	1	280.240	-0.273	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@]2(C(N)=O)CCOC2)o1	ZINC000579732895	354978854	/nfs/dbraw/zinc/97/88/54/354978854.db2.gz	BCDGOBCCIORXEX-JTQLQIEISA-N	-1	1	285.281	-0.926	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCCOCC(N)=O)c1	ZINC000589189562	355065577	/nfs/dbraw/zinc/06/55/77/355065577.db2.gz	BXFFAWSZSVKMPR-UHFFFAOYSA-N	-1	1	263.253	-0.504	20	30		CBEDMM
CNS(=O)(=O)CCCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000600666353	355559993	/nfs/dbraw/zinc/55/99/93/355559993.db2.gz	QQQVYFSXWWZEKS-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@](C)(CO)C(=O)OC	ZINC000601437979	355598114	/nfs/dbraw/zinc/59/81/14/355598114.db2.gz	XJCLWOJEWXUZDQ-SECBINFHSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
CS(=O)(=O)NCCCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000614295579	355949891	/nfs/dbraw/zinc/94/98/91/355949891.db2.gz	RWICNGDRYYPADS-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CCN(CC(N)=O)CC2)c1	ZINC000614300608	355950804	/nfs/dbraw/zinc/95/08/04/355950804.db2.gz	MBLZHLDHXQFVLS-UHFFFAOYSA-N	-1	1	288.307	-0.493	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@H](O)C[C@H](O)C2)cc1[O-]	ZINC000615430373	356028173	/nfs/dbraw/zinc/02/81/73/356028173.db2.gz	YAHREYPHDOOJJG-PHIMTYICSA-N	-1	1	262.265	-0.168	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@H](C(=O)OC)[C@H](C)O	ZINC000275760110	193121928	/nfs/dbraw/zinc/12/19/28/193121928.db2.gz	KIWNUGOWUMJSAE-YUMQZZPRSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
CC(=O)NCCC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344233804	217111249	/nfs/dbraw/zinc/11/12/49/217111249.db2.gz	OGROFPWJOODMNJ-UHFFFAOYSA-N	-1	1	271.298	-0.044	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)[C@H]2CCOC2)o1	ZINC000344527111	217222267	/nfs/dbraw/zinc/22/22/67/217222267.db2.gz	ACBCNBWKSMJDHG-WCBMZHEXSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)OC	ZINC000344703229	217282145	/nfs/dbraw/zinc/28/21/45/217282145.db2.gz	MYSRNCGKJQFOAG-QMMMGPOBSA-N	-1	1	288.281	-0.382	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCn2cnc(C#N)n2)o1	ZINC000344811715	217319855	/nfs/dbraw/zinc/31/98/55/217319855.db2.gz	MPTSANVNIWIBFI-UHFFFAOYSA-N	-1	1	292.280	-0.407	20	30		CBEDMM
C#CCN(CC#C)C(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000154472146	220213406	/nfs/dbraw/zinc/21/34/06/220213406.db2.gz	KOWRBQNBRKICEO-UHFFFAOYSA-N	-1	1	280.305	-0.104	20	30		CBEDMM
CCS(=O)(=O)[N-]c1[nH]nc(N2CCOCC2)c1C#N	ZINC000548370095	374196090	/nfs/dbraw/zinc/19/60/90/374196090.db2.gz	IGDCGBMRJMDMJC-UHFFFAOYSA-N	-1	1	285.329	-0.120	20	30		CBEDMM
N#Cc1cc(C(=O)NC2(c3nn[n-]n3)CC2)ccn1	ZINC000356933017	248301515	/nfs/dbraw/zinc/30/15/15/248301515.db2.gz	MCAKEXRTIROWHI-UHFFFAOYSA-N	-1	1	255.241	-0.115	20	30		CBEDMM
COCCNC(=O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442624337	208357303	/nfs/dbraw/zinc/35/73/03/208357303.db2.gz	GLPNRNKBCDOFPM-UHFFFAOYSA-N	-1	1	277.280	-0.244	20	30		CBEDMM
C#C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)C(C)C	ZINC000281578681	220286996	/nfs/dbraw/zinc/28/69/96/220286996.db2.gz	QBRKZAXACDQLPR-VIFPVBQESA-N	-1	1	299.352	-0.980	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000290269309	220306143	/nfs/dbraw/zinc/30/61/43/220306143.db2.gz	UEQFAISMLRMQEU-SSDOTTSWSA-N	-1	1	289.313	-0.588	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)N(C)C[C@@H](C)C#N)C(=O)OC	ZINC000336910835	220388865	/nfs/dbraw/zinc/38/88/65/220388865.db2.gz	XMXBQNQTNOOZKJ-IUCAKERBSA-N	-1	1	293.345	-0.900	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN[C@H](C(=O)[O-])C(C)C	ZINC000035406749	172178165	/nfs/dbraw/zinc/17/81/65/172178165.db2.gz	NVLUXFPOALRRQQ-VIFPVBQESA-N	-1	1	257.290	-0.303	20	30		CBEDMM
CCOC(=O)Cn1cnc([N-]C(=O)c2ccc(C#N)o2)n1	ZINC000425100221	420262716	/nfs/dbraw/zinc/26/27/16/420262716.db2.gz	SVBUUXRJWQDEKW-UHFFFAOYSA-N	-1	1	289.251	0.558	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCc2nnc(N)o2)c1	ZINC000586808913	420476708	/nfs/dbraw/zinc/47/67/08/420476708.db2.gz	IODGGPCSWXNCHN-UHFFFAOYSA-N	-1	1	259.225	0.159	20	30		CBEDMM
C#CCn1ccc(CN(CC)Cc2nc(=O)[n-][nH]2)n1	ZINC000279730682	277699066	/nfs/dbraw/zinc/69/90/66/277699066.db2.gz	NGCGWMWZLDJCBY-UHFFFAOYSA-N	-1	1	260.301	-0.050	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)NC2(C#N)CC2)co1	ZINC000534395939	328050806	/nfs/dbraw/zinc/05/08/06/328050806.db2.gz	HBBVOXFFGSXKNU-UHFFFAOYSA-N	-1	1	269.282	-0.026	20	30		CBEDMM
CS(=O)(=O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000804954369	582431034	/nfs/dbraw/zinc/43/10/34/582431034.db2.gz	DDGBZGYYTZNQQJ-UHFFFAOYSA-N	-1	1	278.311	-0.526	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)CCCOC(C)=O)C(=O)OC	ZINC000841541773	583172178	/nfs/dbraw/zinc/17/21/78/583172178.db2.gz	VSICUNVEQZVDHP-SNVBAGLBSA-N	-1	1	291.325	-0.576	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)n2ncc(C#N)c2N)co1	ZINC000130828721	582123530	/nfs/dbraw/zinc/12/35/30/582123530.db2.gz	HZIOPRBJOUTEFH-UHFFFAOYSA-N	-1	1	295.280	-0.473	20	30		CBEDMM
O=c1nc(NN=Cc2csnn2)nc2[nH][n-]cc1-2	ZINC000731157958	582152182	/nfs/dbraw/zinc/15/21/82/582152182.db2.gz	VLMWCZYXQFOQMP-UHFFFAOYSA-N	-1	1	262.258	-0.271	20	30		CBEDMM
CC(C)C[C@@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733143952	582161693	/nfs/dbraw/zinc/16/16/93/582161693.db2.gz	KBJBUTARTIYRPG-JTQLQIEISA-N	-1	1	278.312	-0.019	20	30		CBEDMM
C#Cc1ccc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)nc1	ZINC000735389688	582181434	/nfs/dbraw/zinc/18/14/34/582181434.db2.gz	GNFNNLDNTJOLRT-LLVKDONJSA-N	-1	1	284.279	-0.210	20	30		CBEDMM
CC(=CS(C)(=O)=O)NNc1oc(C)nc1-c1nn[n-]n1	ZINC000736039768	582194579	/nfs/dbraw/zinc/19/45/79/582194579.db2.gz	LLIRHZBCNYSSIH-UHFFFAOYSA-N	-1	1	299.316	-0.004	20	30		CBEDMM
C#CCN1CCC(C(=O)N(CC#N)CC(=O)[O-])CC1	ZINC000736079134	582195553	/nfs/dbraw/zinc/19/55/53/582195553.db2.gz	HZDNNDGLQRORHD-UHFFFAOYSA-N	-1	1	263.297	-0.232	20	30		CBEDMM
CC1(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)COC1	ZINC000736216051	582200508	/nfs/dbraw/zinc/20/05/08/582200508.db2.gz	DBLIGVMCYGFLAB-UHFFFAOYSA-N	-1	1	260.261	-0.446	20	30		CBEDMM
COCCC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000736975736	582230550	/nfs/dbraw/zinc/23/05/50/582230550.db2.gz	CWJWAMFVVMLHSZ-UHFFFAOYSA-N	-1	1	262.233	-0.564	20	30		CBEDMM
Cn1cc(CCn2c(N)nc(-c3nn[n-]n3)c2C#N)cn1	ZINC000737601371	582244226	/nfs/dbraw/zinc/24/42/26/582244226.db2.gz	IGIBVPOQWGPMGY-UHFFFAOYSA-N	-1	1	284.287	-0.507	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)C[C@H]2CCOC2)nc1-c1nn[nH]n1	ZINC000737705987	582247863	/nfs/dbraw/zinc/24/78/63/582247863.db2.gz	SDIJOFHCAKGKCL-ZCFIWIBFSA-N	-1	1	288.271	-0.173	20	30		CBEDMM
O=c1nc(NN=Cc2cnc3cnccn23)nc2[nH][n-]cc1-2	ZINC000746371398	582284604	/nfs/dbraw/zinc/28/46/04/582284604.db2.gz	AVVGCBVYEZACJN-UHFFFAOYSA-N	-1	1	295.266	-0.079	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C#N)COC)co1	ZINC000751470602	582293058	/nfs/dbraw/zinc/29/30/58/582293058.db2.gz	RGLKJQLUUTYVSN-MRVPVSSYSA-N	-1	1	288.281	-0.117	20	30		CBEDMM
COC(=O)C1CCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000754960188	582300420	/nfs/dbraw/zinc/30/04/20/582300420.db2.gz	CAUDZAJZKGUVOI-UHFFFAOYSA-N	-1	1	266.257	-0.692	20	30		CBEDMM
NC(=O)CNC(=S)NN=Cc1cccc(F)c1[O-]	ZINC000755719048	582302285	/nfs/dbraw/zinc/30/22/85/582302285.db2.gz	AWCBOYYAYKIVQO-UHFFFAOYSA-N	-1	1	270.289	-0.185	20	30		CBEDMM
C=CCCOCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000757257123	582305356	/nfs/dbraw/zinc/30/53/56/582305356.db2.gz	DRGRKNOOIYIWRR-UHFFFAOYSA-N	-1	1	281.312	-0.364	20	30		CBEDMM
N#CCOc1cccc(CC(=O)NCc2nn[n-]n2)c1	ZINC000761156025	582314768	/nfs/dbraw/zinc/31/47/68/582314768.db2.gz	AUFVHXXEMQIGDB-UHFFFAOYSA-N	-1	1	272.268	-0.039	20	30		CBEDMM
COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]CC#N	ZINC000764536617	582323808	/nfs/dbraw/zinc/32/38/08/582323808.db2.gz	VZOHMBYIXOTORR-UHFFFAOYSA-N	-1	1	258.259	-0.693	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)C1(C)C	ZINC000765593042	582328253	/nfs/dbraw/zinc/32/82/53/582328253.db2.gz	AXBBFEISAHRHDJ-SSDOTTSWSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
CCO[C@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)C12CCC2	ZINC000765593979	582328387	/nfs/dbraw/zinc/32/83/87/582328387.db2.gz	MCRSIJKHIIUKJZ-QMMMGPOBSA-N	-1	1	264.285	-0.077	20	30		CBEDMM
C#C[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)[C@@H]1CCCO1	ZINC000772887924	582345786	/nfs/dbraw/zinc/34/57/86/582345786.db2.gz	XMYVCISWUVLRBJ-MNOVXSKESA-N	-1	1	291.307	-0.776	20	30		CBEDMM
CC[C@H]1C[C@H](CN=NC2=NC(=O)C(=O)[N-]2)CCO1	ZINC000779784381	582362883	/nfs/dbraw/zinc/36/28/83/582362883.db2.gz	PTDCPKVWRWZDSQ-SFYZADRCSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
C=CCOC(=O)c1ccc(S(=O)(=O)[N-]CC(N)=O)o1	ZINC000786195445	582378254	/nfs/dbraw/zinc/37/82/54/582378254.db2.gz	XDQGISCXEPYEQP-UHFFFAOYSA-N	-1	1	288.281	-0.614	20	30		CBEDMM
C=CCNC(=O)CNC(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000791092027	582392484	/nfs/dbraw/zinc/39/24/84/582392484.db2.gz	ZMINXXDKXQMOGH-UHFFFAOYSA-N	-1	1	288.311	-0.235	20	30		CBEDMM
Cc1noc(C2CCC(N=NC3=NC(=O)C(=O)[N-]3)CC2)n1	ZINC000797401687	582413546	/nfs/dbraw/zinc/41/35/46/582413546.db2.gz	MOJGKDOHPODSHZ-UHFFFAOYSA-N	-1	1	290.283	-0.006	20	30		CBEDMM
COC(=O)CCS(=O)(=O)[N-]c1cnn(CC#N)c1	ZINC000811684042	582451186	/nfs/dbraw/zinc/45/11/86/582451186.db2.gz	SHZASDOSCHDEQX-UHFFFAOYSA-N	-1	1	272.286	-0.289	20	30		CBEDMM
C#CCO[N-]C(=O)c1ccc(=O)n(-c2cnn(C)c2)c1	ZINC000812783776	582452860	/nfs/dbraw/zinc/45/28/60/582452860.db2.gz	FUFPYFLUURFKHM-UHFFFAOYSA-N	-1	1	272.264	-0.134	20	30		CBEDMM
CN(C)c1cc(C#N)cc(C(=O)NN2CC(=O)[N-]C2=O)c1	ZINC000814518108	582456787	/nfs/dbraw/zinc/45/67/87/582456787.db2.gz	INQJHPBBEXXDQB-UHFFFAOYSA-N	-1	1	287.279	-0.179	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000816670908	582478643	/nfs/dbraw/zinc/47/86/43/582478643.db2.gz	ISKKXIDMAQRFPL-MRVPVSSYSA-N	-1	1	286.309	-0.698	20	30		CBEDMM
CN(CC(C)(C)C#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000817611419	582491629	/nfs/dbraw/zinc/49/16/29/582491629.db2.gz	JPUQSCHEFJCNFL-UHFFFAOYSA-N	-1	1	278.312	-0.065	20	30		CBEDMM
C#CCN1CCN(C(=O)CN(C)CCC(=O)[O-])CC1	ZINC000817668655	582492159	/nfs/dbraw/zinc/49/21/59/582492159.db2.gz	QQCHPVNVUXFZLE-UHFFFAOYSA-N	-1	1	267.329	-0.830	20	30		CBEDMM
C#CCCn1c(=O)c(-c2nn[n-]n2)cn(CC)c1=O	ZINC000819698360	582538290	/nfs/dbraw/zinc/53/82/90/582538290.db2.gz	XSGHXMWOMJMZLD-UHFFFAOYSA-N	-1	1	260.257	-0.767	20	30		CBEDMM
CCC1(CC)C(=O)NCCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000819813347	582542850	/nfs/dbraw/zinc/54/28/50/582542850.db2.gz	VYHLYYFEHKDVFG-UHFFFAOYSA-N	-1	1	279.300	-0.729	20	30		CBEDMM
C[C@@H](CNC(=O)[C@@](C)(C#N)CC(=O)[O-])N1CCN(C)CC1	ZINC000820095660	582551983	/nfs/dbraw/zinc/55/19/83/582551983.db2.gz	LECNOJRPNICLPO-SMDDNHRTSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
CN1CCN(C)[C@@H](CNC(=O)[C@@](C)(C#N)CC(=O)[O-])C1	ZINC000820626600	582577202	/nfs/dbraw/zinc/57/72/02/582577202.db2.gz	SAMLXYVVNXGIBF-GXFFZTMASA-N	-1	1	282.344	-0.647	20	30		CBEDMM
C[C@H]1CC[C@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)O1	ZINC000820674007	582579788	/nfs/dbraw/zinc/57/97/88/582579788.db2.gz	AMHPNTWKVMNFKB-CAHLUQPWSA-N	-1	1	288.271	-0.033	20	30		CBEDMM
C=CCCn1cc(C(=O)OCc2nc(=O)n(C)[n-]2)nn1	ZINC000820971649	582588433	/nfs/dbraw/zinc/58/84/33/582588433.db2.gz	XZFXIZSOBUARMQ-UHFFFAOYSA-N	-1	1	278.272	-0.367	20	30		CBEDMM
COc1ccc(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)cn1	ZINC000821828300	582621547	/nfs/dbraw/zinc/62/15/47/582621547.db2.gz	SAHXWDCCEWTMLS-UHFFFAOYSA-N	-1	1	297.282	-0.031	20	30		CBEDMM
C#C[C@@H](NC(=O)CCCc1nn[n-]n1)[C@H]1CCCO1	ZINC000822072137	582626408	/nfs/dbraw/zinc/62/64/08/582626408.db2.gz	DTEIIHFZPXVHMM-NXEZZACHSA-N	-1	1	263.301	-0.181	20	30		CBEDMM
C[C@](C#N)(NC(=O)Cn1ccnc1-c1nnn[n-]1)C1CC1	ZINC000824034467	582685930	/nfs/dbraw/zinc/68/59/30/582685930.db2.gz	KGWMLBFWYWDSTM-GFCCVEGCSA-N	-1	1	286.299	-0.128	20	30		CBEDMM
C[C@](C#N)(NC(=O)Cn1ccnc1-c1nn[n-]n1)C1CC1	ZINC000824034467	582685932	/nfs/dbraw/zinc/68/59/32/582685932.db2.gz	KGWMLBFWYWDSTM-GFCCVEGCSA-N	-1	1	286.299	-0.128	20	30		CBEDMM
CC(C)(C)NC(=O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000824093278	582687137	/nfs/dbraw/zinc/68/71/37/582687137.db2.gz	FLNUQCJZKRQKIL-UHFFFAOYSA-N	-1	1	274.288	-0.150	20	30		CBEDMM
CC[C@H](C#N)NS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000825039285	582721289	/nfs/dbraw/zinc/72/12/89/582721289.db2.gz	PFNOAELVRSEVJN-SSDOTTSWSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
CC[C@H](C#N)NS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000825039285	582721292	/nfs/dbraw/zinc/72/12/92/582721292.db2.gz	PFNOAELVRSEVJN-SSDOTTSWSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
C=CCn1c(S[C@@H](C)C(=O)NCC(=O)[O-])n[nH]c1=O	ZINC000825711108	582744858	/nfs/dbraw/zinc/74/48/58/582744858.db2.gz	PBUNIQPZDGQSNX-LURJTMIESA-N	-1	1	286.313	-0.149	20	30		CBEDMM
Cc1nc(-c2nn[n-]n2)c(N=NCc2cnc(N)nc2)o1	ZINC000826323092	582766530	/nfs/dbraw/zinc/76/65/30/582766530.db2.gz	PNFFJZZXPSEXIO-UHFFFAOYSA-N	-1	1	286.259	-0.019	20	30		CBEDMM
Cn1cc(-c2nn[n-]n2)c(=O)n(CCCC#N)c1=O	ZINC000826356168	582768036	/nfs/dbraw/zinc/76/80/36/582768036.db2.gz	DWYDFBXTXUSYIQ-UHFFFAOYSA-N	-1	1	261.245	-0.969	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC000826833836	582790079	/nfs/dbraw/zinc/79/00/79/582790079.db2.gz	JBHPBVARDJKRHO-XCBNKYQSSA-N	-1	1	253.262	-0.963	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)[C@H]2CN(C(=O)[O-])CCO2)CC1	ZINC000828459031	582857365	/nfs/dbraw/zinc/85/73/65/582857365.db2.gz	HJOJUTVNVLSKCY-SNVBAGLBSA-N	-1	1	296.327	-0.531	20	30		CBEDMM
CN1CCC[C@@H]1C(=O)N1CCN(C(=O)[O-])C[C@@H]1C#N	ZINC000828480950	582859214	/nfs/dbraw/zinc/85/92/14/582859214.db2.gz	KWAHAAYRNJMBLR-VHSXEESVSA-N	-1	1	266.301	-0.205	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CCC(O)(C(=O)[O-])CC1	ZINC000833364476	583063812	/nfs/dbraw/zinc/06/38/12/583063812.db2.gz	NSSQZCUQLYJNSX-NSHDSACASA-N	-1	1	280.324	-0.478	20	30		CBEDMM
C#CCNC(=S)N1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833365285	583064258	/nfs/dbraw/zinc/06/42/58/583064258.db2.gz	GAVGRDAXYGNBMJ-JTQLQIEISA-N	-1	1	269.370	-0.025	20	30		CBEDMM
C#CCOCCNC(=O)N1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833366470	583064351	/nfs/dbraw/zinc/06/43/51/583064351.db2.gz	YKICLYBJWIZPTF-GFCCVEGCSA-N	-1	1	297.355	-0.173	20	30		CBEDMM
C[C@H](C(=O)N(C)CCC#N)N1CCC([C@@H](O)C(=O)[O-])CC1	ZINC000833402774	583066904	/nfs/dbraw/zinc/06/69/04/583066904.db2.gz	VRHRITHHOWMEQU-ZYHUDNBSSA-N	-1	1	297.355	-0.096	20	30		CBEDMM
N#CCNC(=O)CN1C[C@@H]2CCC[C@@H](NC(=O)[O-])[C@H]2C1	ZINC000833966390	583097426	/nfs/dbraw/zinc/09/74/26/583097426.db2.gz	FMCHEOAZIBQVHO-GARJFASQSA-N	-1	1	280.328	-0.006	20	30		CBEDMM
C=CCO[N-]C(=O)C1=CC=CN2CCS(=O)(=O)N=C12	ZINC000837043251	583144079	/nfs/dbraw/zinc/14/40/79/583144079.db2.gz	MUBWJWITDIKXOI-UHFFFAOYSA-N	-1	1	283.309	-0.282	20	30		CBEDMM
CON(C)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000849409208	583481950	/nfs/dbraw/zinc/48/19/50/583481950.db2.gz	UTVMKAVMANDXQZ-UHFFFAOYSA-N	-1	1	259.287	-0.077	20	30		CBEDMM
C#C[C@](C)(CC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000854697099	583616815	/nfs/dbraw/zinc/61/68/15/583616815.db2.gz	UNQMLTAIIDFPCH-CYBMUJFWSA-N	-1	1	263.297	-0.155	20	30		CBEDMM
C=CCN(C(=O)CCn1cc[n-]c(=O)c1=O)[C@@H](C)COC	ZINC000855371984	583636747	/nfs/dbraw/zinc/63/67/47/583636747.db2.gz	NSLPPOJKBZXNOU-NSHDSACASA-N	-1	1	295.339	-0.024	20	30		CBEDMM
C=CCN(C(=O)CCn1cc[n-]c(=O)c1=O)[C@H](C)COC	ZINC000855371983	583636825	/nfs/dbraw/zinc/63/68/25/583636825.db2.gz	NSLPPOJKBZXNOU-LLVKDONJSA-N	-1	1	295.339	-0.024	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NCC(=O)[N-]2)[C@@H]1SC	ZINC000863177152	583833139	/nfs/dbraw/zinc/83/31/39/583833139.db2.gz	KEZJLABZRWCFOW-APPZFPTMSA-N	-1	1	256.331	-0.042	20	30		CBEDMM
CC(C[C@H]1CCCC(=O)N1)N=NC1=NCC(=O)[N-]1	ZINC000863177694	583833398	/nfs/dbraw/zinc/83/33/98/583833398.db2.gz	UXERULJZCFGLSV-MRVPVSSYSA-N	-1	1	251.290	-0.504	20	30		CBEDMM
C#CC[C@H](COC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000863799075	583857191	/nfs/dbraw/zinc/85/71/91/583857191.db2.gz	VRHRQOHXEHPDBC-SNVBAGLBSA-N	-1	1	279.296	-0.919	20	30		CBEDMM
O=S(=O)(O[C@H]1CNOC1)c1[n-]cnc1Br	ZINC000867255630	583945555	/nfs/dbraw/zinc/94/55/55/583945555.db2.gz	ATPFMNDQBOWHFR-BYPYZUCNSA-N	-1	1	298.118	-0.219	20	30		CBEDMM
Cn1ncc(S(=O)(=O)[N-]CC#CCO)c1C(F)(F)F	ZINC000867468156	583954825	/nfs/dbraw/zinc/95/48/25/583954825.db2.gz	WLCBNZNZHKEGBZ-UHFFFAOYSA-N	-1	1	297.258	-0.287	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)N=S1(=O)CCCC1	ZINC000867533583	583956849	/nfs/dbraw/zinc/95/68/49/583956849.db2.gz	NZEJEGCPHPXNSO-MRVPVSSYSA-N	-1	1	268.360	-0.371	20	30		CBEDMM
C#CCCS(=O)(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1	ZINC000867902333	583966291	/nfs/dbraw/zinc/96/62/91/583966291.db2.gz	HDQIIOWBSUCLOE-UHFFFAOYSA-N	-1	1	298.286	-0.050	20	30		CBEDMM
C#CCNC(=O)CN1CC[C@@](C)([N-]C(=O)C(F)(F)F)C1	ZINC000879762322	584250628	/nfs/dbraw/zinc/25/06/28/584250628.db2.gz	GFFPTEFUUBVRDA-LLVKDONJSA-N	-1	1	291.273	-0.121	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@H]1C[C@@H]2CC[C@H]1O2)C(=O)OC	ZINC000882252533	584311909	/nfs/dbraw/zinc/31/19/09/584311909.db2.gz	UDIDRZDFCATENI-MMWGEVLESA-N	-1	1	287.337	-0.209	20	30		CBEDMM
C#CC[C@@H](COC)[N-]S(=O)(=O)N=[S@](C)(=O)N(C)C	ZINC000882466244	584317715	/nfs/dbraw/zinc/31/77/15/584317715.db2.gz	NNBZNTUFNMSQIC-XYZCENFISA-N	-1	1	297.402	-0.567	20	30		CBEDMM
C#CCN1CCC[C@H](Nc2nc3[nH][n-]cc-3c(=O)n2)C1	ZINC000884612014	584390907	/nfs/dbraw/zinc/39/09/07/584390907.db2.gz	AXCKWZLPGMGFSN-VIFPVBQESA-N	-1	1	272.312	-0.059	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@@H](C)N(C)CCCNC(=O)[O-]	ZINC000738496225	603248879	/nfs/dbraw/zinc/24/88/79/603248879.db2.gz	UPMBYLFMADRXKS-SECBINFHSA-N	-1	1	286.332	-0.024	20	30		CBEDMM
N#CCCNC(=O)CN(CCC(=O)[O-])C[C@@H]1CCCO1	ZINC000739075827	600512364	/nfs/dbraw/zinc/51/23/64/600512364.db2.gz	NZIOONKPEFMFBA-NSHDSACASA-N	-1	1	283.328	-0.028	20	30		CBEDMM
CC(C)NC(=O)C(C#N)C(=O)COCCNC(=O)[O-]	ZINC000738852960	602675668	/nfs/dbraw/zinc/67/56/68/602675668.db2.gz	DJALRURQOQTRFC-QMMMGPOBSA-N	-1	1	271.273	-0.496	20	30		CBEDMM
CC(C)NC(=O)C(C#N)C(=O)COCCNC(=O)[O-]	ZINC000738852959	602675862	/nfs/dbraw/zinc/67/58/62/602675862.db2.gz	DJALRURQOQTRFC-MRVPVSSYSA-N	-1	1	271.273	-0.496	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)N(C)C(C)C)C(=O)OC	ZINC000360595437	656165772	/nfs/dbraw/zinc/16/57/72/656165772.db2.gz	DOVYXISUYSEMDS-SNVBAGLBSA-N	-1	1	294.373	-0.095	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000718212451	656232760	/nfs/dbraw/zinc/23/27/60/656232760.db2.gz	YEECWCTWZQQYDZ-ZCFIWIBFSA-N	-1	1	263.706	-0.654	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC000998751276	656579854	/nfs/dbraw/zinc/57/98/54/656579854.db2.gz	GNVDLDUDBMWREP-BDAKNGLRSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCN(C(C)(C)C(=O)[O-])CC1	ZINC000910182405	656846587	/nfs/dbraw/zinc/84/65/87/656846587.db2.gz	YDPMSPKDNGGIBU-ZDUSSCGKSA-N	-1	1	270.329	-0.069	20	30		CBEDMM
C#C[C@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC000912550901	657284682	/nfs/dbraw/zinc/28/46/82/657284682.db2.gz	VAKKGIGZHBQNSP-LURJTMIESA-N	-1	1	257.271	-0.504	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-]C1(C#N)CC1	ZINC000912558419	657286492	/nfs/dbraw/zinc/28/64/92/657286492.db2.gz	NNQSQSHNDVQOCW-UHFFFAOYSA-N	-1	1	270.270	-0.469	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@@H](C)C#N	ZINC000912557971	657286857	/nfs/dbraw/zinc/28/68/57/657286857.db2.gz	HTZFHGWDTGZCGA-YFKPBYRVSA-N	-1	1	258.259	-0.613	20	30		CBEDMM
C#CCSCC(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC000913493348	657468213	/nfs/dbraw/zinc/46/82/13/657468213.db2.gz	PGUJNAKANLCTEY-MRVPVSSYSA-N	-1	1	267.314	-0.534	20	30		CBEDMM
C#Cc1ccc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)nc1	ZINC000913494689	657474532	/nfs/dbraw/zinc/47/45/32/657474532.db2.gz	JEAZIIWZTIJWTL-NSHDSACASA-N	-1	1	284.279	-0.210	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC000913499633	657477161	/nfs/dbraw/zinc/47/71/61/657477161.db2.gz	XRBREFRPWRPJAJ-BDAKNGLRSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC000913499291	657478592	/nfs/dbraw/zinc/47/85/92/657478592.db2.gz	VBHSJVNBEFUZGY-BBBLOLIVSA-N	-1	1	279.300	-0.309	20	30		CBEDMM
C#CCN1CCC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)[C@@H]1C	ZINC000993550200	659869577	/nfs/dbraw/zinc/86/95/77/659869577.db2.gz	PFOBYPLIKLRYBB-IUCAKERBSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
N#CCS(=O)(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1	ZINC000096470065	790377703	/nfs/dbraw/zinc/37/77/03/790377703.db2.gz	JEDPRDPBQCPVHJ-UHFFFAOYSA-N	-1	1	297.292	-0.234	20	30		CBEDMM
C#CCN1C[C@@H](C)[C@H](NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001080250157	805966663	/nfs/dbraw/zinc/96/66/63/805966663.db2.gz	USRDRWKZWHYQJS-MWLCHTKSSA-N	-1	1	290.323	-0.831	20	30		CBEDMM
CC#CCN1CCC[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001028001605	799103459	/nfs/dbraw/zinc/10/34/59/799103459.db2.gz	XJZVCAYRAAWMCS-SECBINFHSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
C#CCN1CCC[C@@H]1CNC(=O)c1cnc([O-])n(C)c1=O	ZINC001028069084	799106506	/nfs/dbraw/zinc/10/65/06/799106506.db2.gz	BEYVZOIBVFYGFP-SNVBAGLBSA-N	-1	1	290.323	-0.687	20	30		CBEDMM
C=CCN1CC[C@@H](N(C)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033229477	799729846	/nfs/dbraw/zinc/72/98/46/799729846.db2.gz	BJARHIPCPPWGSX-MRVPVSSYSA-N	-1	1	279.300	-0.385	20	30		CBEDMM
C#CCN1CC[C@@H](N(C)C(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001033486460	799759443	/nfs/dbraw/zinc/75/94/43/799759443.db2.gz	WVILTVZMVGZQCN-LLVKDONJSA-N	-1	1	299.334	-0.198	20	30		CBEDMM
C=C(C)CCN1CC(N(C)C(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC001044236393	801630947	/nfs/dbraw/zinc/63/09/47/801630947.db2.gz	MIVLAQJZVIZTMC-UHFFFAOYSA-N	-1	1	295.343	-0.202	20	30		CBEDMM
CC#CCN1CC[C@](C)(NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001046454691	801763291	/nfs/dbraw/zinc/76/32/91/801763291.db2.gz	PXWMLFYQHQKQFB-ZDUSSCGKSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
N#CCN1CCOC[C@@H]1CNC(=O)c1ncccc1[O-]	ZINC001050892204	802091489	/nfs/dbraw/zinc/09/14/89/802091489.db2.gz	TWCNPWZOYDCYDV-JTQLQIEISA-N	-1	1	276.296	-0.259	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCC(=O)C1CC1	ZINC001144216019	814774107	/nfs/dbraw/zinc/77/41/07/814774107.db2.gz	MNCPHMMSNDBWJG-UHFFFAOYSA-N	-1	1	267.245	-0.046	20	30		CBEDMM
CC(C)C[C@@H](O)C(=O)N([O-])C(=N)c1nonc1N	ZINC001144165741	814774270	/nfs/dbraw/zinc/77/42/70/814774270.db2.gz	WRBSTRYGFWEWGL-RXMQYKEDSA-N	-1	1	257.250	-0.398	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001321499681	803776151	/nfs/dbraw/zinc/77/61/51/803776151.db2.gz	KMSMNMICSANYDK-PRHODGIISA-N	-1	1	283.332	-0.568	20	30		CBEDMM
O=C1N=C(N=NC2CCC(O)(C(F)(F)F)CC2)[N-]C1=O	ZINC001323198608	803988542	/nfs/dbraw/zinc/98/85/42/803988542.db2.gz	ZRNYEBZORNRGFB-UHFFFAOYSA-N	-1	1	292.217	-0.188	20	30		CBEDMM
N#CCCCC(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001324041866	804098465	/nfs/dbraw/zinc/09/84/65/804098465.db2.gz	IJQSTWFLTCETBK-MRVPVSSYSA-N	-1	1	250.262	-0.207	20	30		CBEDMM
Cc1cc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)ncn1	ZINC001324430683	804153689	/nfs/dbraw/zinc/15/36/89/804153689.db2.gz	VLEAMTJBIQPWQQ-UHFFFAOYSA-N	-1	1	270.256	-0.024	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1nnc2cc[nH]cc1-2	ZINC001152086910	815105067	/nfs/dbraw/zinc/10/50/67/815105067.db2.gz	HHEFYCBFFPPMAI-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
N#C[C@@H](NC(=O)c1cc(=O)c2cccc(O)c2[n-]1)C(N)=O	ZINC001152681041	815133232	/nfs/dbraw/zinc/13/32/32/815133232.db2.gz	CCSOBCBEKYNLPZ-MRVPVSSYSA-N	-1	1	286.247	-0.247	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1[nH]nc2cccnc21	ZINC001153143165	815151131	/nfs/dbraw/zinc/15/11/31/815151131.db2.gz	BFJHHNQDCGHJCZ-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc2c[nH]nc2cn1	ZINC001153250391	815155446	/nfs/dbraw/zinc/15/54/46/815155446.db2.gz	IPSRPNRXBDOXJA-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc2n(n1)CCO2	ZINC001153881691	815184840	/nfs/dbraw/zinc/18/48/40/815184840.db2.gz	USNGEJXPLPJPRT-UHFFFAOYSA-N	-1	1	279.216	-0.902	20	30		CBEDMM
N#CCSCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001155516400	815290158	/nfs/dbraw/zinc/29/01/58/815290158.db2.gz	TXFIHNNOTWCKBH-UHFFFAOYSA-N	-1	1	282.329	-0.734	20	30		CBEDMM
C#CCN1CC[C@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001090215568	810446145	/nfs/dbraw/zinc/44/61/45/810446145.db2.gz	HBVDGZNTDMMBSD-JQWIXIFHSA-N	-1	1	275.308	-0.415	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@@H]1CN(Cc2n[nH]c(=O)[n-]2)C[C@H]1C	ZINC001101823621	811129917	/nfs/dbraw/zinc/12/99/17/811129917.db2.gz	GOFKGETUYXBXSE-OPRDCNLKSA-N	-1	1	292.343	-0.146	20	30		CBEDMM
Cc1nc(C(C)C)[n-]c(=O)c1C(=O)NCC(=O)NCC#N	ZINC001117273581	812377525	/nfs/dbraw/zinc/37/75/25/812377525.db2.gz	GCKFRDZDIUUWSQ-UHFFFAOYSA-N	-1	1	291.311	-0.016	20	30		CBEDMM
Cn1[n-]c(C(=O)NC2(C#N)CCN(C)CC2)cc1=O	ZINC001118580945	812582724	/nfs/dbraw/zinc/58/27/24/812582724.db2.gz	GENRKQYUBHZRJQ-UHFFFAOYSA-N	-1	1	263.301	-0.157	20	30		CBEDMM
C#CCCN(CCOC)c1nnc(-c2nnn[n-]2)n1CC	ZINC001121678396	813074289	/nfs/dbraw/zinc/07/42/89/813074289.db2.gz	GLAXZAHMTQLUCX-UHFFFAOYSA-N	-1	1	290.331	-0.046	20	30		CBEDMM
C#CCCN(CCOC)c1nnc(-c2nn[n-]n2)n1CC	ZINC001121678396	813074295	/nfs/dbraw/zinc/07/42/95/813074295.db2.gz	GLAXZAHMTQLUCX-UHFFFAOYSA-N	-1	1	290.331	-0.046	20	30		CBEDMM
C=C(CC)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001123770791	813271237	/nfs/dbraw/zinc/27/12/37/813271237.db2.gz	LPWQRIJCZVRBOQ-UHFFFAOYSA-N	-1	1	251.290	-0.024	20	30		CBEDMM
N#Cc1c[nH]c(C(=O)NCCNCc2n[nH]c(=O)[n-]2)c1	ZINC001125390850	813547920	/nfs/dbraw/zinc/54/79/20/813547920.db2.gz	GIFUMAGVYROGSF-UHFFFAOYSA-N	-1	1	275.272	-0.770	20	30		CBEDMM
CC(C)(C)C#CC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001126912777	813693434	/nfs/dbraw/zinc/69/34/34/813693434.db2.gz	VKTAPPSEPGNLKX-UHFFFAOYSA-N	-1	1	265.317	-0.234	20	30		CBEDMM
C=C(Cl)CNCCNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001130863130	813988217	/nfs/dbraw/zinc/98/82/17/813988217.db2.gz	LMNYZUTWTYDHNR-UHFFFAOYSA-N	-1	1	273.680	-0.645	20	30		CBEDMM
C#CCC[C@@H](O)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001138991278	814616380	/nfs/dbraw/zinc/61/63/80/814616380.db2.gz	LEQIQNWGJJYCGI-SSDOTTSWSA-N	-1	1	281.268	-0.600	20	30		CBEDMM
C#Cc1cccc(NC(=O)CNC(=O)CCc2nn[n-]n2)c1	ZINC001141948966	814674017	/nfs/dbraw/zinc/67/40/17/814674017.db2.gz	GSAGPQVLHPAXJU-UHFFFAOYSA-N	-1	1	298.306	-0.132	20	30		CBEDMM
CC(=O)O[C@@H](C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001144149104	814773786	/nfs/dbraw/zinc/77/37/86/814773786.db2.gz	DTPCXBSENFMQEL-VKHMYHEASA-N	-1	1	257.206	-0.853	20	30		CBEDMM
C#Cc1cncc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)c1	ZINC001144254831	814774425	/nfs/dbraw/zinc/77/44/25/814774425.db2.gz	FSIXZNNOOWRICC-NSHDSACASA-N	-1	1	284.279	-0.210	20	30		CBEDMM
COc1cc(C(=O)N([O-])C(=N)c2nonc2N)on1	ZINC001146928663	814856331	/nfs/dbraw/zinc/85/63/31/814856331.db2.gz	LUUDEQQLOLMRAI-UHFFFAOYSA-N	-1	1	268.189	-0.495	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cscn1	ZINC001147360142	814891350	/nfs/dbraw/zinc/89/13/50/814891350.db2.gz	IJYCDBHCCVSRHP-UHFFFAOYSA-N	-1	1	254.231	-0.035	20	30		CBEDMM
COc1cc(C#N)nc(Nc2c(O)[nH]c(=O)[n-]c2=S)c1	ZINC001160849891	815680534	/nfs/dbraw/zinc/68/05/34/815680534.db2.gz	UVMGDELFBVNTDC-MRVPVSSYSA-N	-1	1	291.292	-0.091	20	30		CBEDMM
CC(C)(C#N)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001296953490	816623000	/nfs/dbraw/zinc/62/30/00/816623000.db2.gz	MIFHFEFUSPXYPC-UHFFFAOYSA-N	-1	1	264.289	-0.441	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)cc1[O-]	ZINC001298210795	816671965	/nfs/dbraw/zinc/67/19/65/816671965.db2.gz	YKQVVPOXEQIIHX-AOOOYVTPSA-N	-1	1	285.259	-0.392	20	30		CBEDMM
CC#CC[C@H](CO)NC(=O)CCCc1nn[n-]n1	ZINC001300301784	816739624	/nfs/dbraw/zinc/73/96/24/816739624.db2.gz	VNCCJKFMCVTEPT-SECBINFHSA-N	-1	1	251.290	-0.587	20	30		CBEDMM
CC#CCCNS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001309352938	816830391	/nfs/dbraw/zinc/83/03/91/816830391.db2.gz	LVZCUOZEDXPXHL-UHFFFAOYSA-N	-1	1	271.298	-0.112	20	30		CBEDMM
CC#CCCNS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001309352938	816830396	/nfs/dbraw/zinc/83/03/96/816830396.db2.gz	LVZCUOZEDXPXHL-UHFFFAOYSA-N	-1	1	271.298	-0.112	20	30		CBEDMM
C#CCN(CC)CCNC(=O)c1c[n-]n2c1nccc2=O	ZINC001317490198	816995032	/nfs/dbraw/zinc/99/50/32/816995032.db2.gz	XJRSKQXFHLUXFC-UHFFFAOYSA-N	-1	1	287.323	-0.293	20	30		CBEDMM
COCc1noc(Cn2ccc(C=N[O-])nc2=O)n1	ZINC001319858113	817248095	/nfs/dbraw/zinc/24/80/95/817248095.db2.gz	RCLDNLCUBIVTSS-UHFFFAOYSA-N	-1	1	265.229	-0.371	20	30		CBEDMM
COC(=O)c1cc(C=Nn2c(=O)cn[n-]c2=S)cn1C	ZINC001320926063	817412935	/nfs/dbraw/zinc/41/29/35/817412935.db2.gz	QYPKCCWAABRYNG-UHFFFAOYSA-N	-1	1	293.308	-0.066	20	30		CBEDMM
C=CCCO[C@@H](C)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001321175087	817454515	/nfs/dbraw/zinc/45/45/15/817454515.db2.gz	LUHACEJNAHHMLJ-JTQLQIEISA-N	-1	1	295.343	-0.009	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1cnc[nH]1	ZINC001176825893	820457358	/nfs/dbraw/zinc/45/73/58/820457358.db2.gz	DBCBYJLYKOZHNP-UHFFFAOYSA-N	-1	1	251.206	-0.839	20	30		CBEDMM
CNC(=O)c1cc(C#N)cc(C)c1NC(=O)Cc1nn[n-]n1	ZINC001176844689	820467376	/nfs/dbraw/zinc/46/73/76/820467376.db2.gz	GAMVPUPYYCXYLQ-UHFFFAOYSA-N	-1	1	299.294	-0.079	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CCCC[C@H]1O	ZINC001181082944	820754257	/nfs/dbraw/zinc/75/42/57/820754257.db2.gz	RRZYZTQIGISTBS-PHDIDXHHSA-N	-1	1	269.261	-0.254	20	30		CBEDMM
N#CCSCC(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001181107126	820755156	/nfs/dbraw/zinc/75/51/56/820755156.db2.gz	RFOGMZGHSDDWEN-MRVPVSSYSA-N	-1	1	296.356	-0.542	20	30		CBEDMM
C[C@H]1C(=O)OC[C@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001182079225	820862482	/nfs/dbraw/zinc/86/24/82/820862482.db2.gz	NVWQXLINZVSGRQ-QWWZWVQMSA-N	-1	1	269.217	-0.996	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CCCF	ZINC001189934192	823791652	/nfs/dbraw/zinc/79/16/52/823791652.db2.gz	XETVHNIFNYHEPJ-ZETCQYMHSA-N	-1	1	252.267	-0.279	20	30		CBEDMM
N#C[C@H](Cc1ccc(O)cc1)C(=O)NCc1nn[n-]n1	ZINC001183612727	821010057	/nfs/dbraw/zinc/01/00/57/821010057.db2.gz	IIRAJFSZMGMLSS-VIFPVBQESA-N	-1	1	272.268	-0.096	20	30		CBEDMM
CC[C@@H]1CCN(CC(=O)N([O-])C(=N)c2nonc2N)C1=O	ZINC001183665905	821018481	/nfs/dbraw/zinc/01/84/81/821018481.db2.gz	FJBFSGFLRYIDMT-ZCFIWIBFSA-N	-1	1	296.287	-0.547	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCCC[C@@H]1CO	ZINC001184154116	821056016	/nfs/dbraw/zinc/05/60/16/821056016.db2.gz	LMDBKFOBIVIVGA-RQJHMYQMSA-N	-1	1	283.288	-0.006	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)CN1CC[C@@H](O)C1	ZINC001186048581	821159633	/nfs/dbraw/zinc/15/96/33/821159633.db2.gz	OVGTYSKMGILFCD-SECBINFHSA-N	-1	1	278.312	-0.121	20	30		CBEDMM
COCC#CC(=O)Nc1[nH]c(=O)[n-]c(=O)c1N=O	ZINC001187123127	821213705	/nfs/dbraw/zinc/21/37/05/821213705.db2.gz	MKBIBPRSMDYDGE-UHFFFAOYSA-N	-1	1	252.186	-0.126	20	30		CBEDMM
CN(C)c1cncc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001190719395	823841429	/nfs/dbraw/zinc/84/14/29/823841429.db2.gz	WVSPEJGHPWPIQJ-UHFFFAOYSA-N	-1	1	292.259	-0.635	20	30		CBEDMM
Cc1cc[nH]c(=O)c1C(=O)N([O-])C(=N)c1nonc1N	ZINC001190963354	823863865	/nfs/dbraw/zinc/86/38/65/823863865.db2.gz	NRIIHWFIERWRGB-UHFFFAOYSA-N	-1	1	278.228	-0.082	20	30		CBEDMM
CSc1ncc(C(=O)N2CCNC[C@@H]2C#N)c(=O)[n-]1	ZINC001191428765	823891267	/nfs/dbraw/zinc/89/12/67/823891267.db2.gz	SVUYZTGQLBQAIT-ZETCQYMHSA-N	-1	1	279.325	-0.158	20	30		CBEDMM
CSc1ncc(C(=O)n2nc(N)c(C#N)c2N)c(=O)[n-]1	ZINC001191428182	823892319	/nfs/dbraw/zinc/89/23/19/823892319.db2.gz	DSEPWKSWISMNRV-UHFFFAOYSA-N	-1	1	291.296	-0.175	20	30		CBEDMM
N#Cc1cc(C(=O)N([O-])C(=N)c2nonc2N)ccn1	ZINC001191538306	823901726	/nfs/dbraw/zinc/90/17/26/823901726.db2.gz	ZWSVNNVZPYPGNN-UHFFFAOYSA-N	-1	1	273.212	-0.225	20	30		CBEDMM
N#C[C@@H](NC(=O)c1c(F)ccc([O-])c1F)C(N)=O	ZINC001192551939	823974682	/nfs/dbraw/zinc/97/46/82/823974682.db2.gz	JQWBLMMCXBBZGV-RXMQYKEDSA-N	-1	1	255.180	-0.222	20	30		CBEDMM
C=CCOCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC001192923055	823990748	/nfs/dbraw/zinc/99/07/48/823990748.db2.gz	NARAAVYZGMQKDN-UHFFFAOYSA-N	-1	1	289.313	-0.323	20	30		CBEDMM
N#CCS(=O)(=O)[N-]c1ccc(N2CC[C@H](O)C2)nc1	ZINC001192943082	823992927	/nfs/dbraw/zinc/99/29/27/823992927.db2.gz	JICJXXLQZIXQTE-JTQLQIEISA-N	-1	1	282.325	-0.082	20	30		CBEDMM
COC(=O)C1([N-]S(=O)(=O)CC#N)CCN(C)CC1	ZINC001192995728	823996773	/nfs/dbraw/zinc/99/67/73/823996773.db2.gz	KEXBDOAJJACVGQ-UHFFFAOYSA-N	-1	1	275.330	-0.933	20	30		CBEDMM
CCOC(=O)[C@H](CS)[N-]S(=O)(=O)[C@H](C)C#N	ZINC001193160037	824009498	/nfs/dbraw/zinc/00/94/98/824009498.db2.gz	XFKLKQOQVJYRKN-RQJHMYQMSA-N	-1	1	266.344	-0.321	20	30		CBEDMM
COC(=O)c1ncc(=O)[nH]c1[N-]S(=O)(=O)[C@@H](C)C#N	ZINC001193172644	824011580	/nfs/dbraw/zinc/01/15/80/824011580.db2.gz	FGOMMQAVXDQAOQ-YFKPBYRVSA-N	-1	1	286.269	-0.790	20	30		CBEDMM
COC(=O)[C@@H](Cc1cccnc1)[N-]S(=O)(=O)[C@@H](C)C#N	ZINC001193194229	824014593	/nfs/dbraw/zinc/01/45/93/824014593.db2.gz	PSQLBFQYEXPNQO-GXSJLCMTSA-N	-1	1	297.336	-0.003	20	30		CBEDMM
N#Cc1cccnc1C(=O)Nc1c(N)[nH]c(=O)[n-]c1=O	ZINC001196547610	824164807	/nfs/dbraw/zinc/16/48/07/824164807.db2.gz	RHKNWPQIYURGEF-UHFFFAOYSA-N	-1	1	272.224	-0.011	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ncc(F)cn1	ZINC001197197662	824182401	/nfs/dbraw/zinc/18/24/01/824182401.db2.gz	ALNLYBCRXPAOMA-UHFFFAOYSA-N	-1	1	267.180	-0.562	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CCCC(=O)OC	ZINC001201921144	824338430	/nfs/dbraw/zinc/33/84/30/824338430.db2.gz	OFMBGBRGMDJZAQ-QMMMGPOBSA-N	-1	1	292.313	-0.686	20	30		CBEDMM
C#C[C@](C)(N)C(=O)NC(=N)SCCS(=O)(=O)[O-]	ZINC001220127552	824961923	/nfs/dbraw/zinc/96/19/23/824961923.db2.gz	ZFIWWKIURRVFRG-QMMMGPOBSA-N	-1	1	279.343	-0.991	20	30		CBEDMM
CC[C@H](C#CC(=O)OC)Oc1nc(=O)[nH]c(=O)[n-]1	ZINC001227571212	825304461	/nfs/dbraw/zinc/30/44/61/825304461.db2.gz	QUOIUXTYHAQNOE-ZCFIWIBFSA-N	-1	1	253.214	-0.383	20	30		CBEDMM
Cc1nc(C(N)=O)c(OC2CN(CCC#N)C2)c(=O)[n-]1	ZINC001234477430	825469748	/nfs/dbraw/zinc/46/97/48/825469748.db2.gz	NEBWFCWZGUYWNT-UHFFFAOYSA-N	-1	1	277.284	-0.434	20	30		CBEDMM
C=C[C@H](Oc1c(C(N)=O)nc(C)[n-]c1=O)C(=O)OC	ZINC001234478214	825469999	/nfs/dbraw/zinc/46/99/99/825469999.db2.gz	QGECGBGCYSEXME-LURJTMIESA-N	-1	1	267.241	-0.304	20	30		CBEDMM
CCOC(=O)[C@H](C#N)[N-]S(=O)(=O)C(F)(F)F	ZINC001252385868	825836947	/nfs/dbraw/zinc/83/69/47/825836947.db2.gz	FDXSRBBXAYSIHH-BYPYZUCNSA-N	-1	1	260.193	-0.119	20	30		CBEDMM
N#Cc1ccc2c(c1)N(C(=O)C(=O)NCc1nn[n-]n1)CC2	ZINC001253679396	825923580	/nfs/dbraw/zinc/92/35/80/825923580.db2.gz	VESYUOKXERPDCE-UHFFFAOYSA-N	-1	1	297.278	-0.723	20	30		CBEDMM
COCCS(=O)(=O)[N-]c1cc(=O)[nH]c2c(C#N)cnn21	ZINC001259965765	826115217	/nfs/dbraw/zinc/11/52/17/826115217.db2.gz	MYONEPCAHVWWGU-UHFFFAOYSA-N	-1	1	297.296	-0.305	20	30		CBEDMM
C#C[C@H](C)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001260177016	826464690	/nfs/dbraw/zinc/46/46/90/826464690.db2.gz	MTVKHISRXYBKEU-QMMMGPOBSA-N	-1	1	271.280	-0.582	20	30		CBEDMM
C#C[C@@H](C)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001260177015	826464834	/nfs/dbraw/zinc/46/48/34/826464834.db2.gz	MTVKHISRXYBKEU-MRVPVSSYSA-N	-1	1	271.280	-0.582	20	30		CBEDMM
C=CCOCC(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001265895782	826935277	/nfs/dbraw/zinc/93/52/77/826935277.db2.gz	RDUUSPTZCSAFPC-VIFPVBQESA-N	-1	1	281.316	-0.597	20	30		CBEDMM
C=CCNC(=O)CN(C)CCNC(=O)c1ncccc1[O-]	ZINC001266270591	826969169	/nfs/dbraw/zinc/96/91/69/826969169.db2.gz	WXCJJJYIBLEUQK-UHFFFAOYSA-N	-1	1	292.339	-0.249	20	30		CBEDMM
C#CCCCC(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001266317566	826980064	/nfs/dbraw/zinc/98/00/64/826980064.db2.gz	RSUHFFSIYKVSHU-NSHDSACASA-N	-1	1	291.355	-0.398	20	30		CBEDMM
CC#CCCCC(=O)NCCN(C)Cc1nc(=O)n(C)[n-]1	ZINC001267210356	827129669	/nfs/dbraw/zinc/12/96/69/827129669.db2.gz	DFBSKMCTAFPFNT-UHFFFAOYSA-N	-1	1	293.371	-0.150	20	30		CBEDMM
C#CCCCCC(=O)NC1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001268282650	827276675	/nfs/dbraw/zinc/27/66/75/827276675.db2.gz	SEONXJIRJMUJHQ-UHFFFAOYSA-N	-1	1	291.355	-0.398	20	30		CBEDMM
C=CC(C)(C)C(=O)NC[C@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001268315689	827295977	/nfs/dbraw/zinc/29/59/77/827295977.db2.gz	CYAIPEJNWPHLHJ-MRVPVSSYSA-N	-1	1	283.332	-0.711	20	30		CBEDMM
CC[C@H](CNC(=O)C#CC1CC1)NCc1n[nH]c(=O)[n-]1	ZINC001269401402	827504579	/nfs/dbraw/zinc/50/45/79/827504579.db2.gz	CDEQDMFJGOEZIU-SNVBAGLBSA-N	-1	1	277.328	-0.092	20	30		CBEDMM
C=C(C)CCC(=O)NC[C@@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001272435278	827797485	/nfs/dbraw/zinc/79/74/85/827797485.db2.gz	QHLXXLQNYFLLCL-VIFPVBQESA-N	-1	1	283.332	-0.567	20	30		CBEDMM
N#CCNC[C@@H]1CN(C(=O)c2ncccc2[O-])CCO1	ZINC001273250859	827879156	/nfs/dbraw/zinc/87/91/56/827879156.db2.gz	DOURTMOHHNKLFL-SNVBAGLBSA-N	-1	1	276.296	-0.259	20	30		CBEDMM
C#CCN1CC2(CN(Cc3ncccc3[O-])C2)OCC1=O	ZINC001273325009	827888835	/nfs/dbraw/zinc/88/88/35/827888835.db2.gz	GJMMSKNGYUDMKR-UHFFFAOYSA-N	-1	1	287.319	-0.166	20	30		CBEDMM
C=C(C)CCC(=O)NC[C@@H](CO)NCc1nc(=O)n(C)[n-]1	ZINC001278092576	828243305	/nfs/dbraw/zinc/24/33/05/828243305.db2.gz	CAENDIDQVZSDHB-JTQLQIEISA-N	-1	1	297.359	-0.969	20	30		CBEDMM
COC(=O)[C@](C)(CO)[N-]S(=O)(=O)CCCC#N	ZINC001191190493	884728764	/nfs/dbraw/zinc/72/87/64/884728764.db2.gz	GIWHGRFWXFBEIV-VIFPVBQESA-N	-1	1	264.303	-0.866	20	30		CBEDMM
C=CCOC[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)[O-]	ZINC001339524566	889287267	/nfs/dbraw/zinc/28/72/67/889287267.db2.gz	YQTNMZDIYIYTOK-UWVGGRQHSA-N	-1	1	256.302	-0.147	20	30		CBEDMM
N#Cc1nc(NC(=O)C[C@H]2COCCN2)[n-]c1C#N	ZINC001326061245	884894196	/nfs/dbraw/zinc/89/41/96/884894196.db2.gz	ANRUUYSGIDUIEE-ZETCQYMHSA-N	-1	1	260.257	-0.530	20	30		CBEDMM
COC(=O)[C@@H](C)CC=Nn1c(=O)cn[n-]c1=S	ZINC001330286211	886412511	/nfs/dbraw/zinc/41/25/11/886412511.db2.gz	NGRODQWZGKVJMQ-LURJTMIESA-N	-1	1	256.287	-0.040	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N(C)C[C@@H](C)c1nn[n-]n1	ZINC001447359483	913061936	/nfs/dbraw/zinc/06/19/36/913061936.db2.gz	GXDYFAITHBZEOY-RKDXNWHRSA-N	-1	1	251.290	-0.200	20	30		CBEDMM
C=C[C@H](COC)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC001331934501	887051179	/nfs/dbraw/zinc/05/11/79/887051179.db2.gz	JHESYGGBGASNHI-SSDOTTSWSA-N	-1	1	256.349	-0.251	20	30		CBEDMM
C=CCN(CCNC(=O)c1n[nH]c(=O)[n-]c1=O)CCOC	ZINC001332922978	887477501	/nfs/dbraw/zinc/47/75/01/887477501.db2.gz	ONEFLGFDYKQDAW-UHFFFAOYSA-N	-1	1	297.315	-0.853	20	30		CBEDMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N1CC(O)(CC#N)C1	ZINC001447926854	913169275	/nfs/dbraw/zinc/16/92/75/913169275.db2.gz	ZUTGVISLSJSFOD-UHFFFAOYSA-N	-1	1	280.309	-0.120	20	30		CBEDMM
C#C[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)[C@@H]1CCCO1	ZINC001448016897	913189252	/nfs/dbraw/zinc/18/92/52/913189252.db2.gz	AVGNUGTZZCMDAB-YUMQZZPRSA-N	-1	1	293.279	-0.193	20	30		CBEDMM
C#CC1(O)CCN(Cc2cc(=O)n3[n-]ccc3n2)CC1	ZINC001334376804	887943064	/nfs/dbraw/zinc/94/30/64/887943064.db2.gz	QHUKIUBKYCMYEV-UHFFFAOYSA-N	-1	1	272.308	-0.017	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001448343865	913285043	/nfs/dbraw/zinc/28/50/43/913285043.db2.gz	GXTNCVUWWCCYRD-ZJUUUORDSA-N	-1	1	293.327	-0.399	20	30		CBEDMM
C=CCOC[C@@H](NC(=O)c1cnncc1[O-])C(=O)OC	ZINC001448500516	913310896	/nfs/dbraw/zinc/31/08/96/913310896.db2.gz	XMUDGQUKMNLNAI-SECBINFHSA-N	-1	1	281.268	-0.344	20	30		CBEDMM
C#C[C@H]1CCCN(c2nnc(-c3nnn[n-]3)n2C)C1	ZINC001338072459	889112046	/nfs/dbraw/zinc/11/20/46/889112046.db2.gz	HUGFWYTZKXHSCD-QMMMGPOBSA-N	-1	1	258.289	-0.155	20	30		CBEDMM
C#C[C@H]1CCCN(c2nnc(-c3nn[n-]n3)n2C)C1	ZINC001338072459	889112053	/nfs/dbraw/zinc/11/20/53/889112053.db2.gz	HUGFWYTZKXHSCD-QMMMGPOBSA-N	-1	1	258.289	-0.155	20	30		CBEDMM
C#CCN1CCN(c2nnc(-c3nnn[n-]3)n2CC=C)CC1	ZINC001339211544	889253222	/nfs/dbraw/zinc/25/32/22/889253222.db2.gz	QNJICCFJIHLZDM-UHFFFAOYSA-N	-1	1	299.342	-0.601	20	30		CBEDMM
C#CCN1CCN(c2nnc(-c3nn[n-]n3)n2CC=C)CC1	ZINC001339211544	889253237	/nfs/dbraw/zinc/25/32/37/889253237.db2.gz	QNJICCFJIHLZDM-UHFFFAOYSA-N	-1	1	299.342	-0.601	20	30		CBEDMM
C#CCN1CCN(c2nnc(-c3c[n-][nH]c3=O)n2C)CC1	ZINC001339769768	889320587	/nfs/dbraw/zinc/32/05/87/889320587.db2.gz	LNCULUFRYRCKTK-UHFFFAOYSA-N	-1	1	287.327	-0.334	20	30		CBEDMM
C=CCOCCCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001339793489	889322971	/nfs/dbraw/zinc/32/29/71/889322971.db2.gz	KIKYSKIGINGUJJ-UHFFFAOYSA-N	-1	1	295.343	-0.008	20	30		CBEDMM
C#C[C@@H](C)N(C)c1nnc(Cc2nnn[n-]2)n1CCOC	ZINC001342127313	889715393	/nfs/dbraw/zinc/71/53/93/889715393.db2.gz	ZJOHYEGWNWMCBO-SECBINFHSA-N	-1	1	290.331	-0.514	20	30		CBEDMM
C#C[C@@H](C)N(C)c1nnc(Cc2nn[n-]n2)n1CCOC	ZINC001342127313	889715404	/nfs/dbraw/zinc/71/54/04/889715404.db2.gz	ZJOHYEGWNWMCBO-SECBINFHSA-N	-1	1	290.331	-0.514	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nnn[n-]2)n1CC	ZINC001342590779	889797596	/nfs/dbraw/zinc/79/75/96/889797596.db2.gz	MARSDZJVEZWYSX-UHFFFAOYSA-N	-1	1	256.273	-0.449	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nn[n-]n2)n1CC	ZINC001342590779	889797602	/nfs/dbraw/zinc/79/76/02/889797602.db2.gz	MARSDZJVEZWYSX-UHFFFAOYSA-N	-1	1	256.273	-0.449	20	30		CBEDMM
C[C@H](C#N)CN(C)c1nnc(Cc2nnn[n-]2)n1C	ZINC001343996081	889986776	/nfs/dbraw/zinc/98/67/76/889986776.db2.gz	BNXFYSBBCMJSKS-SSDOTTSWSA-N	-1	1	261.293	-0.485	20	30		CBEDMM
C[C@H](C#N)CN(C)c1nnc(Cc2nn[n-]n2)n1C	ZINC001343996081	889986788	/nfs/dbraw/zinc/98/67/88/889986788.db2.gz	BNXFYSBBCMJSKS-SSDOTTSWSA-N	-1	1	261.293	-0.485	20	30		CBEDMM
C=CCO[C@H]1CCN(C(=O)CCc2nn[n-]n2)C1	ZINC001348585136	890656089	/nfs/dbraw/zinc/65/60/89/890656089.db2.gz	LQVDEGHCYDMFCE-VIFPVBQESA-N	-1	1	251.290	-0.064	20	30		CBEDMM
O=C(N[C@@H]1CCN(O)C1=O)c1cccc2nc(CO)[nH]c21	ZINC001450156427	913651609	/nfs/dbraw/zinc/65/16/09/913651609.db2.gz	LOJALJJLQRHBJR-SECBINFHSA-N	-1	1	290.279	-0.225	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCO[C@H](C#N)C1	ZINC001362236786	892522239	/nfs/dbraw/zinc/52/22/39/892522239.db2.gz	LEZMLXYAUBECPJ-ZCFIWIBFSA-N	-1	1	280.240	-0.739	20	30		CBEDMM
N#C[C@]1(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)CCCOC1	ZINC001362243196	892531149	/nfs/dbraw/zinc/53/11/49/892531149.db2.gz	BQCGZOFBJNZOBT-JOYOIKCWSA-N	-1	1	292.299	-0.580	20	30		CBEDMM
N#Cc1ccc(C(=O)NC[C@@H](O)Cn2ccnn2)cc1[O-]	ZINC001362695847	892934013	/nfs/dbraw/zinc/93/40/13/892934013.db2.gz	GEZOEEIGSZLDGN-LLVKDONJSA-N	-1	1	287.279	-0.354	20	30		CBEDMM
COC[C@H](NC(=O)c1cc(C)c(C#N)cn1)c1nn[n-]n1	ZINC001362907342	893159071	/nfs/dbraw/zinc/15/90/71/893159071.db2.gz	GTNYPAFFMWYYCC-JTQLQIEISA-N	-1	1	287.283	-0.108	20	30		CBEDMM
CN1CCC[C@@H]1C(=O)NCCn1cc(C#N)c(=O)[n-]c1=O	ZINC001363003632	893252087	/nfs/dbraw/zinc/25/20/87/893252087.db2.gz	KJOPPTUPGFOFAY-SNVBAGLBSA-N	-1	1	291.311	-0.969	20	30		CBEDMM
N#Cc1cn(CCNC(=O)c2[nH]ncc2F)c(=O)[n-]c1=O	ZINC001363289540	893540293	/nfs/dbraw/zinc/54/02/93/893540293.db2.gz	ZKBPGYQIOVPOOJ-UHFFFAOYSA-N	-1	1	292.230	-0.887	20	30		CBEDMM
COC[C@@H](NC(=O)c1cccc(C#N)n1)c1nn[n-]n1	ZINC001363586485	893821620	/nfs/dbraw/zinc/82/16/20/893821620.db2.gz	JTQJBCWESKNJRJ-SECBINFHSA-N	-1	1	273.256	-0.416	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N[C@@H](C)CC#N)[n-]n1	ZINC001363765797	893974406	/nfs/dbraw/zinc/97/44/06/893974406.db2.gz	RNESGJCZPLDILG-LURJTMIESA-N	-1	1	272.286	-0.223	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N[C@@H](C)CC#N)n[n-]1	ZINC001363765797	893974425	/nfs/dbraw/zinc/97/44/25/893974425.db2.gz	RNESGJCZPLDILG-LURJTMIESA-N	-1	1	272.286	-0.223	20	30		CBEDMM
N#Cc1cncnc1NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001364225334	894264988	/nfs/dbraw/zinc/26/49/88/894264988.db2.gz	XFHIUGONNPLXHG-UHFFFAOYSA-N	-1	1	284.279	-0.049	20	30		CBEDMM
N#C[C@H]1CN(Cc2nc3c(c(=O)[n-]2)COCC3)CCO1	ZINC001364332774	894344263	/nfs/dbraw/zinc/34/42/63/894344263.db2.gz	MLUFJUZCGMJHAT-VIFPVBQESA-N	-1	1	276.296	-0.021	20	30		CBEDMM
Cn1nccc1[C@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001365463107	894975727	/nfs/dbraw/zinc/97/57/27/894975727.db2.gz	UPGBVBQNGOBTAL-SNVBAGLBSA-N	-1	1	296.308	-0.103	20	30		CBEDMM
CC[C@H](CC#N)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001365698757	895087781	/nfs/dbraw/zinc/08/77/81/895087781.db2.gz	LZIWXBJQKGKNHM-SSDOTTSWSA-N	-1	1	286.313	-0.544	20	30		CBEDMM
CC(C)(CNC(N)=O)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001365745392	895113289	/nfs/dbraw/zinc/11/32/89/895113289.db2.gz	NINCVOADKKBTAR-UHFFFAOYSA-N	-1	1	286.313	-0.124	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)cn1	ZINC001454554976	914223331	/nfs/dbraw/zinc/22/33/31/914223331.db2.gz	SBGWCTLOSUDLSG-JTQLQIEISA-N	-1	1	285.267	-0.320	20	30		CBEDMM
COC[C@H](NC(=O)c1ccc(C#N)nc1)c1nn[n-]n1	ZINC001455729125	914399107	/nfs/dbraw/zinc/39/91/07/914399107.db2.gz	LLTQJHKKPUESKM-VIFPVBQESA-N	-1	1	273.256	-0.416	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@H](CO)NC(=O)c1ncccc1[O-]	ZINC001395799747	901267948	/nfs/dbraw/zinc/26/79/48/901267948.db2.gz	IOLNPMZJDBJZQL-RKDXNWHRSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
N#CCN1CCC(NC(=O)CCCc2nn[n-]n2)CC1	ZINC001457618291	914568657	/nfs/dbraw/zinc/56/86/57/914568657.db2.gz	XJXYSYCMHDBXQJ-UHFFFAOYSA-N	-1	1	277.332	-0.373	20	30		CBEDMM
C=CCOCC(=O)Nc1n[n-]c(OCCO)c1C(=O)OC	ZINC001457888266	914592517	/nfs/dbraw/zinc/59/25/17/914592517.db2.gz	QQTRYSWSWVTFIE-UHFFFAOYSA-N	-1	1	299.283	-0.292	20	30		CBEDMM
C=CCOCC(=O)Nc1[n-]nc(OCCO)c1C(=O)OC	ZINC001457888266	914592526	/nfs/dbraw/zinc/59/25/26/914592526.db2.gz	QQTRYSWSWVTFIE-UHFFFAOYSA-N	-1	1	299.283	-0.292	20	30		CBEDMM
CCN(CCNC(=O)[C@@H](C)C#N)Cc1nc(=O)n(C)[n-]1	ZINC001403820345	902860774	/nfs/dbraw/zinc/86/07/74/902860774.db2.gz	DYWKUJZUNXJKPH-VIFPVBQESA-N	-1	1	280.332	-0.794	20	30		CBEDMM
Cn1c(C#N)ccc1C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001413850790	905236702	/nfs/dbraw/zinc/23/67/02/905236702.db2.gz	LJRKTAJNFCRXKW-UHFFFAOYSA-N	-1	1	294.296	-0.329	20	30		CBEDMM
Cn1c(C#N)ccc1C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001413850790	905236722	/nfs/dbraw/zinc/23/67/22/905236722.db2.gz	LJRKTAJNFCRXKW-UHFFFAOYSA-N	-1	1	294.296	-0.329	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H](CO)[C@@H]2CCOC2)o1	ZINC001414240387	905376626	/nfs/dbraw/zinc/37/66/26/905376626.db2.gz	RMJCEUKWOKKVPM-PSASIEDQSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
CC(CO)(CO)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001414275779	905385190	/nfs/dbraw/zinc/38/51/90/905385190.db2.gz	WPWQJCKHBACJAM-UHFFFAOYSA-N	-1	1	274.298	-0.580	20	30		CBEDMM
N#C[C@@H]1CN(C(=O)CCc2nn[n-]n2)CCN1C1CC1	ZINC001418949072	906525740	/nfs/dbraw/zinc/52/57/40/906525740.db2.gz	VLKQNOZSEIRCBM-SNVBAGLBSA-N	-1	1	275.316	-0.669	20	30		CBEDMM
C[C@H](C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)N(C)C	ZINC001420664987	907262091	/nfs/dbraw/zinc/26/20/91/907262091.db2.gz	VHUCJGMQZTWBPJ-MRVPVSSYSA-N	-1	1	291.311	-0.846	20	30		CBEDMM
C=C(Cl)CNC[C@H](O)CNC(=O)c1[nH]nc(C)c1[O-]	ZINC001422287424	907782651	/nfs/dbraw/zinc/78/26/51/907782651.db2.gz	ZIDILFDNNKGWBH-QMMMGPOBSA-N	-1	1	288.735	-0.143	20	30		CBEDMM
N#Cc1cc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)co1	ZINC001434273320	910066639	/nfs/dbraw/zinc/06/66/39/910066639.db2.gz	CKABDMDEVQRPRH-VIFPVBQESA-N	-1	1	274.240	-0.122	20	30		CBEDMM
N#Cc1c[n-]n2c1nc(CN(CCO)CCO)cc2=O	ZINC001434459717	910201601	/nfs/dbraw/zinc/20/16/01/910201601.db2.gz	UOMZKMOEONDJIU-UHFFFAOYSA-N	-1	1	277.284	-0.907	20	30		CBEDMM
N#CC1(C(=O)NCc2nn[n-]n2)CCSCC1	ZINC001443341511	912189079	/nfs/dbraw/zinc/18/90/79/912189079.db2.gz	YEOZZMOYCWOOEY-UHFFFAOYSA-N	-1	1	252.303	-0.147	20	30		CBEDMM
CC[C@@H](C#N)C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001470935703	915539612	/nfs/dbraw/zinc/53/96/12/915539612.db2.gz	REXBYYJMXWHALD-YUMQZZPRSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
COC(=O)CCN(CC#N)C(=O)CCc1nn[n-]n1	ZINC001471253075	915571423	/nfs/dbraw/zinc/57/14/23/915571423.db2.gz	YJTYIKDBCZUFKP-UHFFFAOYSA-N	-1	1	266.261	-0.952	20	30		CBEDMM
C=CC[C@H](C)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001474973025	915908194	/nfs/dbraw/zinc/90/81/94/915908194.db2.gz	VKUUZCOORMNNQY-ZETCQYMHSA-N	-1	1	273.314	-0.271	20	30		CBEDMM
N#CCN1CCN(CCNC(=O)c2ncccc2[O-])CC1	ZINC001479931007	916214336	/nfs/dbraw/zinc/21/43/36/916214336.db2.gz	QRGIFEYQQIUKPE-UHFFFAOYSA-N	-1	1	289.339	-0.342	20	30		CBEDMM
C=CCOCC(=O)N[C@H](C)[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001485130815	918005260	/nfs/dbraw/zinc/00/52/60/918005260.db2.gz	WDQBNYYAHZUOAM-DTWKUNHWSA-N	-1	1	283.332	-0.304	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@H](CO)CNC(=O)c1ncccc1[O-]	ZINC001487976522	918639529	/nfs/dbraw/zinc/63/95/29/918639529.db2.gz	HTAUFESFOOORAS-RKDXNWHRSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C#CCN1CC[C@H](NC(=O)CCCn2c(=O)[n-][nH]c2=O)C1	ZINC001490549834	918938561	/nfs/dbraw/zinc/93/85/61/918938561.db2.gz	KNHVTYFBZLSTHD-JTQLQIEISA-N	-1	1	293.327	-0.707	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@H](C)NCC#N	ZINC001491642608	919244455	/nfs/dbraw/zinc/24/44/55/919244455.db2.gz	YYYPBGRQWYEVFD-LURJTMIESA-N	-1	1	281.272	-0.872	20	30		CBEDMM
C[C@H](C#N)CN(C)c1nnc(-c2noc(=O)[n-]2)n1C	ZINC001526019933	922688048	/nfs/dbraw/zinc/68/80/48/922688048.db2.gz	ZBMIBCXEKOYFGP-ZCFIWIBFSA-N	-1	1	263.261	-0.246	20	30		CBEDMM
Cc1cc(=O)n2[n-]c(NC(=O)[C@@H]3C[C@@H]3C#N)nc2n1	ZINC001527350017	922749736	/nfs/dbraw/zinc/74/97/36/922749736.db2.gz	TUZLJMZBEVFJEJ-RNFRBKRXSA-N	-1	1	258.241	-0.176	20	30		CBEDMM
N#CCN1CCN(C(=O)CCCc2nn[n-]n2)CC1	ZINC001544071344	923295676	/nfs/dbraw/zinc/29/56/76/923295676.db2.gz	BSCCZEQPJBETSC-UHFFFAOYSA-N	-1	1	263.305	-0.810	20	30		CBEDMM
C#CCN(CC(=O)OC(C)(C)C)C(=O)CCc1nn[n-]n1	ZINC001557386461	924119206	/nfs/dbraw/zinc/11/92/06/924119206.db2.gz	ICCLCRYMSVMMPQ-UHFFFAOYSA-N	-1	1	293.327	-0.064	20	30		CBEDMM
C=CCCOCC(=O)N[C@H](COC)c1nn[n-]n1	ZINC001558340110	924164713	/nfs/dbraw/zinc/16/47/13/924164713.db2.gz	VSWIRMVEJBYCRM-MRVPVSSYSA-N	-1	1	255.278	-0.404	20	30		CBEDMM
N#Cc1ccc(C(=O)NC[C@@H]2CN3CCN2CC3)cc1[O-]	ZINC000188707598	352157166	/nfs/dbraw/zinc/15/71/66/352157166.db2.gz	KRRXARUSLFHMGV-CYBMUJFWSA-N	-1	1	286.335	-0.007	20	30		CBEDMM
C=CCN1CC[C@H]([N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)C1=O	ZINC000281210872	352599420	/nfs/dbraw/zinc/59/94/20/352599420.db2.gz	DDVSUGLJKHVRPW-HZMBPMFUSA-N	-1	1	292.339	-0.553	20	30		CBEDMM
CC(C)NC(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286804672	352649924	/nfs/dbraw/zinc/64/99/24/352649924.db2.gz	ZDFGOHFOZPVLBJ-UHFFFAOYSA-N	-1	1	271.298	-0.046	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCN2C(=O)CCC2=O)o1	ZINC000286842298	352650378	/nfs/dbraw/zinc/65/03/78/352650378.db2.gz	KLFFNJZEYQYHII-UHFFFAOYSA-N	-1	1	297.292	-0.421	20	30		CBEDMM
CN1CC[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000286874926	352650515	/nfs/dbraw/zinc/65/05/15/352650515.db2.gz	MMICPIPTBPLZPY-MRVPVSSYSA-N	-1	1	269.282	-0.340	20	30		CBEDMM
CCN(C)C(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287437071	352656797	/nfs/dbraw/zinc/65/67/97/352656797.db2.gz	QJYKMQFCKZSILY-UHFFFAOYSA-N	-1	1	271.298	-0.092	20	30		CBEDMM
COC(=O)[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@@H](C)O	ZINC000287638990	352658599	/nfs/dbraw/zinc/65/85/99/352658599.db2.gz	BTOVNOLQIRSVIN-HZGVNTEJSA-N	-1	1	288.281	-0.648	20	30		CBEDMM
COC[C@H](CCO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287706663	352659434	/nfs/dbraw/zinc/65/94/34/352659434.db2.gz	GAQMSOZPXBFQJA-QMMMGPOBSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@@H](O)C[C@H]2CO)cc1[O-]	ZINC000331262186	352898175	/nfs/dbraw/zinc/89/81/75/352898175.db2.gz	DJUZIQVRDVRMBZ-QWRGUYRKSA-N	-1	1	262.265	-0.168	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)N(C)C[C@H](C)C#N)C(=O)OC	ZINC000336910836	353065936	/nfs/dbraw/zinc/06/59/36/353065936.db2.gz	XMXBQNQTNOOZKJ-RKDXNWHRSA-N	-1	1	293.345	-0.900	20	30		CBEDMM
N#CCNC(=O)C[N-]S(=O)(=O)c1sccc1F	ZINC000338987645	353127355	/nfs/dbraw/zinc/12/73/55/353127355.db2.gz	DJODODADIMURRZ-UHFFFAOYSA-N	-1	1	277.302	-0.195	20	30		CBEDMM
C[C@H](CC#N)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000343376014	353270748	/nfs/dbraw/zinc/27/07/48/353270748.db2.gz	DUHKKVDIONWRES-MRVPVSSYSA-N	-1	1	262.269	-0.065	20	30		CBEDMM
N#C[C@@H]1COCCN1C(=O)CNC(=O)c1ncccc1[O-]	ZINC000343543880	353277807	/nfs/dbraw/zinc/27/78/07/353277807.db2.gz	MJGJEBQWXJZWKZ-SECBINFHSA-N	-1	1	290.279	-0.732	20	30		CBEDMM
N#CCNC(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344820676	353305869	/nfs/dbraw/zinc/30/58/69/353305869.db2.gz	HRZFRYBUIGXEDM-UHFFFAOYSA-N	-1	1	268.254	-0.931	20	30		CBEDMM
N#CCCCNC(=O)CNC(=O)c1ncccc1[O-]	ZINC000345151893	353313103	/nfs/dbraw/zinc/31/31/03/353313103.db2.gz	OSGFBLBKNGYPKB-UHFFFAOYSA-N	-1	1	262.269	-0.063	20	30		CBEDMM
Cn1nnc(C[N-]S(=O)(=O)CC2(C#N)CCC2)n1	ZINC000349507562	353454107	/nfs/dbraw/zinc/45/41/07/353454107.db2.gz	WHARTWZICKVCMN-UHFFFAOYSA-N	-1	1	270.318	-0.677	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000349809964	353464577	/nfs/dbraw/zinc/46/45/77/353464577.db2.gz	LBYYAKOEBQUXTR-SSDOTTSWSA-N	-1	1	275.282	-0.109	20	30		CBEDMM
COC[C@@H](C(N)=O)N(C)C(=O)c1ccc(C#N)c([O-])c1	ZINC000354599139	353571183	/nfs/dbraw/zinc/57/11/83/353571183.db2.gz	PSPXRGYNFKWGSG-JTQLQIEISA-N	-1	1	277.280	-0.164	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000359973769	353655716	/nfs/dbraw/zinc/65/57/16/353655716.db2.gz	AYAKLMBRKILEAC-UHFFFAOYSA-N	-1	1	279.212	-0.935	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1ccc([O-])cc1F	ZINC000436700541	354255800	/nfs/dbraw/zinc/25/58/00/354255800.db2.gz	WAGUWVOUJUVTQN-UHFFFAOYSA-N	-1	1	251.217	-0.099	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000452919615	354353278	/nfs/dbraw/zinc/35/32/78/354353278.db2.gz	FHROVSOKXKXPOQ-KOLCDFICSA-N	-1	1	291.307	-0.023	20	30		CBEDMM
Cn1nnc(C[N-]S(=O)(=O)c2ccc(C#N)c(F)c2)n1	ZINC000489808735	354436011	/nfs/dbraw/zinc/43/60/11/354436011.db2.gz	ODOLKRVGXIAVRB-UHFFFAOYSA-N	-1	1	296.287	-0.301	20	30		CBEDMM
CC(N=NC1=NC(=O)C(=O)[N-]1)[C@@H](C)NC(=O)OC(C)(C)C	ZINC000496491808	354548332	/nfs/dbraw/zinc/54/83/32/354548332.db2.gz	LVWNOBHMACLQBV-ZCFIWIBFSA-N	-1	1	297.315	-0.123	20	30		CBEDMM
C=C(C)CS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000568096349	354810415	/nfs/dbraw/zinc/81/04/15/354810415.db2.gz	YLCDIVYCDHNDGV-VIFPVBQESA-N	-1	1	273.314	-0.099	20	30		CBEDMM
C=CCCn1cc(C(=O)NC2(c3nn[n-]n3)CC2)nn1	ZINC000578619922	354949325	/nfs/dbraw/zinc/94/93/25/354949325.db2.gz	AOAZIIUCVMVWRW-UHFFFAOYSA-N	-1	1	274.288	-0.214	20	30		CBEDMM
Cn1cc(C[N-]S(=O)(=O)c2ccc(C#N)o2)nn1	ZINC000588125878	355056470	/nfs/dbraw/zinc/05/64/70/355056470.db2.gz	QEADBQWXGKEKHG-UHFFFAOYSA-N	-1	1	267.270	-0.242	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C2(C(N)=O)CCC2)o1	ZINC000588120748	355056476	/nfs/dbraw/zinc/05/64/76/355056476.db2.gz	OCLFISWEMRQNCG-UHFFFAOYSA-N	-1	1	269.282	-0.162	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCCn2ncnn2)c1	ZINC000589190636	355065684	/nfs/dbraw/zinc/06/56/84/355065684.db2.gz	ALEIOUKIRUKFLP-UHFFFAOYSA-N	-1	1	258.241	-0.320	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CC[C@@](O)(CC#N)C2)cc(=O)[n-]1	ZINC000592849552	355174577	/nfs/dbraw/zinc/17/45/77/355174577.db2.gz	KVWVARUYGSHQQO-ZDUSSCGKSA-N	-1	1	291.311	-0.261	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCO[C@H](CC(N)=O)C2)cc1[O-]	ZINC000600677318	355560706	/nfs/dbraw/zinc/56/07/06/355560706.db2.gz	CDRXHAQICBGYID-LLVKDONJSA-N	-1	1	289.291	-0.020	20	30		CBEDMM
CNS(=O)(=O)CCCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000600666316	355560029	/nfs/dbraw/zinc/56/00/29/355560029.db2.gz	PREZTUGBHFYPPX-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
C=CCOCCNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC000620162803	356238497	/nfs/dbraw/zinc/23/84/97/356238497.db2.gz	UHDHFGWGTIMRIR-UHFFFAOYSA-N	-1	1	269.257	-0.171	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2COCCC2=O)o1	ZINC000625491422	356469489	/nfs/dbraw/zinc/46/94/89/356469489.db2.gz	DIFWNALQRGCKHF-MRVPVSSYSA-N	-1	1	270.266	-0.212	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]Cc2cc(C(N)=O)no2)o1	ZINC000344190815	217091304	/nfs/dbraw/zinc/09/13/04/217091304.db2.gz	SREPKXIUMDOPFM-UHFFFAOYSA-N	-1	1	296.264	-0.283	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C2(C(N)=O)CC2)o1	ZINC000344209345	217100643	/nfs/dbraw/zinc/10/06/43/217100643.db2.gz	IPPUVFDKKRUIBG-UHFFFAOYSA-N	-1	1	255.255	-0.553	20	30		CBEDMM
CCOC[C@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344507899	217214430	/nfs/dbraw/zinc/21/44/30/217214430.db2.gz	CLKMFRPWEIUBFE-MRVPVSSYSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
CCOC[C@@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344507914	217214805	/nfs/dbraw/zinc/21/48/05/217214805.db2.gz	CLKMFRPWEIUBFE-QMMMGPOBSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
Cn1cc([C@H](CO)[N-]S(=O)(=O)c2ccc(C#N)o2)cn1	ZINC000344733128	217292348	/nfs/dbraw/zinc/29/23/48/217292348.db2.gz	VNBKMFDOWDJSKN-JTQLQIEISA-N	-1	1	296.308	-0.103	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CO)[C@@H]2CCCO2)o1	ZINC000344760231	217301709	/nfs/dbraw/zinc/30/17/09/217301709.db2.gz	BKYVXOYKUUNXGS-UWVGGRQHSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
C=CC[C@H](CO)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000185921127	220228539	/nfs/dbraw/zinc/22/85/39/220228539.db2.gz	SSBIZROEVDBJAI-SECBINFHSA-N	-1	1	288.325	-0.146	20	30		CBEDMM
CC(C)N1C(=O)C[C@@H]([N-]S(=O)(=O)CC2(C#N)CC2)C1=O	ZINC000274175306	220275605	/nfs/dbraw/zinc/27/56/05/220275605.db2.gz	AALXXFWBFOYOKX-SECBINFHSA-N	-1	1	299.352	-0.255	20	30		CBEDMM
CC(C)N1C(=O)C[C@H]([N-]S(=O)(=O)CC2(C#N)CC2)C1=O	ZINC000274175311	220276215	/nfs/dbraw/zinc/27/62/15/220276215.db2.gz	AALXXFWBFOYOKX-VIFPVBQESA-N	-1	1	299.352	-0.255	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CC[C@H](S(N)(=O)=O)C2)cc1[O-]	ZINC000442650055	208357290	/nfs/dbraw/zinc/35/72/90/208357290.db2.gz	OESJMEPQTOEELW-JTQLQIEISA-N	-1	1	295.320	-0.233	20	30		CBEDMM
COCC[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)C(N)=O	ZINC000442679110	208359032	/nfs/dbraw/zinc/35/90/32/208359032.db2.gz	NCRFJFRPWQHELF-SNVBAGLBSA-N	-1	1	277.280	-0.116	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCN2CCNC(=O)C2)cc1[O-]	ZINC000442674418	208360559	/nfs/dbraw/zinc/36/05/59/208360559.db2.gz	YFCJBIYAYUCTAR-UHFFFAOYSA-N	-1	1	288.307	-0.575	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@@H](C(=O)OC)[C@@H](C)O	ZINC000280556670	220280548	/nfs/dbraw/zinc/28/05/48/220280548.db2.gz	JTBQPSGOVRBYRS-HTQZYQBOSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)N1CCC[C@H](c2n[n-]c(=O)o2)C1	ZINC000284348456	220293077	/nfs/dbraw/zinc/29/30/77/220293077.db2.gz	RSSFTWUQDKQTON-ZJUUUORDSA-N	-1	1	278.312	-0.320	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@@H](CC(=O)OC)C(=O)OC	ZINC000293091853	220312545	/nfs/dbraw/zinc/31/25/45/220312545.db2.gz	SZLIJAKXMIAWTP-VIFPVBQESA-N	-1	1	293.341	-0.023	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000290305090	220306236	/nfs/dbraw/zinc/30/62/36/220306236.db2.gz	XUKMRUVNTJKJHF-ZCFIWIBFSA-N	-1	1	265.722	-0.101	20	30		CBEDMM
C[C@@H](CC#N)N(C)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000332498891	220382293	/nfs/dbraw/zinc/38/22/93/220382293.db2.gz	SRERRCIXZXKJLB-ZETCQYMHSA-N	-1	1	271.289	-0.318	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCCS(N)(=O)=O)cc1[O-]	ZINC000525948436	268198464	/nfs/dbraw/zinc/19/84/64/268198464.db2.gz	PAJIMCYDLPCTJD-UHFFFAOYSA-N	-1	1	283.309	-0.328	20	30		CBEDMM
CN(CC(=O)NCC#N)CC(C)(C)CNC(=O)[O-]	ZINC000828101844	582842812	/nfs/dbraw/zinc/84/28/12/582842812.db2.gz	AURKJTBYMHPHIG-UHFFFAOYSA-N	-1	1	256.306	-0.148	20	30		CBEDMM
C[C@H](C#N)CN(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000727850624	582142187	/nfs/dbraw/zinc/14/21/87/582142187.db2.gz	XCPCCKIXFXYXSY-SECBINFHSA-N	-1	1	264.285	-0.455	20	30		CBEDMM
C#CCN1CCN(c2nccnc2-c2nnn[n-]2)CC1	ZINC000735382199	582181446	/nfs/dbraw/zinc/18/14/46/582181446.db2.gz	VYGCUUCGKLCKTA-UHFFFAOYSA-N	-1	1	270.300	-0.588	20	30		CBEDMM
C#CCN1CCN(c2nccnc2-c2nn[n-]n2)CC1	ZINC000735382199	582181447	/nfs/dbraw/zinc/18/14/47/582181447.db2.gz	VYGCUUCGKLCKTA-UHFFFAOYSA-N	-1	1	270.300	-0.588	20	30		CBEDMM
Cc1nc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c[nH]1	ZINC000737467369	582240000	/nfs/dbraw/zinc/24/00/00/582240000.db2.gz	BVKKWSDIXIGJOS-UHFFFAOYSA-N	-1	1	284.243	-0.255	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)nc(N)n1CC1CCOCC1	ZINC000737704720	582247627	/nfs/dbraw/zinc/24/76/27/582247627.db2.gz	IZDKGUBJYSNDCV-UHFFFAOYSA-N	-1	1	274.288	-0.056	20	30		CBEDMM
C#CCN(CC#CC)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000742130737	582271464	/nfs/dbraw/zinc/27/14/64/582271464.db2.gz	RYWWJTQSFNOWDE-UHFFFAOYSA-N	-1	1	273.292	-0.588	20	30		CBEDMM
COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]C1(C#N)CC1	ZINC000755441661	582301574	/nfs/dbraw/zinc/30/15/74/582301574.db2.gz	COINHITWICXPKX-UHFFFAOYSA-N	-1	1	284.297	-0.161	20	30		CBEDMM
C#CCOCCC(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC000755884222	582302695	/nfs/dbraw/zinc/30/26/95/582302695.db2.gz	SRLFWOIVXYATNQ-SECBINFHSA-N	-1	1	265.273	-0.861	20	30		CBEDMM
CC(=NNC1=NC(=O)C(=O)N1)c1cc(F)cc(F)c1[O-]	ZINC000765593247	582328291	/nfs/dbraw/zinc/32/82/91/582328291.db2.gz	MBDAUTOPBLGMDO-UHFFFAOYSA-N	-1	1	282.206	-0.004	20	30		CBEDMM
CCOC(=O)C1CCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000765594752	582328372	/nfs/dbraw/zinc/32/83/72/582328372.db2.gz	UUCHBQFASHYOMY-UHFFFAOYSA-N	-1	1	280.284	-0.302	20	30		CBEDMM
O=C1N=C(NN=Cc2cccc(F)c2[O-])NC1=O	ZINC000765593981	582328418	/nfs/dbraw/zinc/32/84/18/582328418.db2.gz	METNZRKYWLWVPQ-UHFFFAOYSA-N	-1	1	250.189	-0.533	20	30		CBEDMM
C#CCOCCNC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000784768835	582374856	/nfs/dbraw/zinc/37/48/56/582374856.db2.gz	OUWVXDIQHMCKJI-UHFFFAOYSA-N	-1	1	286.309	-0.433	20	30		CBEDMM
N#Cc1ccc(C[C@H](C#N)C(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC000792063054	582394806	/nfs/dbraw/zinc/39/48/06/582394806.db2.gz	ZECDXEAAPBMFPL-LLVKDONJSA-N	-1	1	297.274	-0.176	20	30		CBEDMM
COC(=O)C[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@H]1C	ZINC000794526632	582405756	/nfs/dbraw/zinc/40/57/56/582405756.db2.gz	SSJXMCYLJXHDRR-BQBZGAKWSA-N	-1	1	280.284	-0.446	20	30		CBEDMM
C[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H](n2cncn2)C1	ZINC000794526712	582405768	/nfs/dbraw/zinc/40/57/68/582405768.db2.gz	UXNBBFKVPVWZMW-CBAPKCEASA-N	-1	1	289.299	-0.403	20	30		CBEDMM
C#C[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C(C)C	ZINC000799046936	582417578	/nfs/dbraw/zinc/41/75/78/582417578.db2.gz	NRVQMVBIMYQEBL-SNVBAGLBSA-N	-1	1	263.297	-0.299	20	30		CBEDMM
CN(C)c1nc(C(=O)n2ncc(C#N)c2N)cc(=O)[n-]1	ZINC000802491620	582426710	/nfs/dbraw/zinc/42/67/10/582426710.db2.gz	WLDSUMAOVRUEJO-UHFFFAOYSA-N	-1	1	273.256	-0.413	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCOC2=O)o1	ZINC000804937329	582430982	/nfs/dbraw/zinc/43/09/82/582430982.db2.gz	LDUWYCWPSLZPLP-ZETCQYMHSA-N	-1	1	256.239	-0.255	20	30		CBEDMM
C[S@](=O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000805006209	582431600	/nfs/dbraw/zinc/43/16/00/582431600.db2.gz	YMLYYPAGQDQRSL-HNNXBMFYSA-N	-1	1	262.312	-0.192	20	30		CBEDMM
CN(C(=O)COC(=O)c1cn[n-]n1)C(C)(C)C#N	ZINC000805608032	582434727	/nfs/dbraw/zinc/43/47/27/582434727.db2.gz	WODYTZWGZMOKTA-UHFFFAOYSA-N	-1	1	251.246	-0.278	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000816673732	582478874	/nfs/dbraw/zinc/47/88/74/582478874.db2.gz	HFXYEDQLZZFVFG-VIFPVBQESA-N	-1	1	286.309	-0.698	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000816674741	582479162	/nfs/dbraw/zinc/47/91/62/582479162.db2.gz	JFPIOWZWFLWNCO-MRVPVSSYSA-N	-1	1	265.225	-0.191	20	30		CBEDMM
O=C(N[C@H]1CCN(O)C1=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000816697057	582481087	/nfs/dbraw/zinc/48/10/87/582481087.db2.gz	PUVVWBWGJOKZNO-LURJTMIESA-N	-1	1	282.212	-0.585	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@H](CC)OC)C(=O)OC	ZINC000817142463	582489798	/nfs/dbraw/zinc/48/97/98/582489798.db2.gz	SIOCBLOQUQQCFO-VHSXEESVSA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C[C@H](CC)OC)C(=O)OC	ZINC000817142462	582489813	/nfs/dbraw/zinc/48/98/13/582489813.db2.gz	SIOCBLOQUQQCFO-UWVGGRQHSA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C[C@@H](CC)OC)C(=O)OC	ZINC000817142464	582489856	/nfs/dbraw/zinc/48/98/56/582489856.db2.gz	SIOCBLOQUQQCFO-ZJUUUORDSA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C#CCCNC(=O)Nc1nn(C)cc1-c1nnn[n-]1	ZINC000819697398	582538281	/nfs/dbraw/zinc/53/82/81/582538281.db2.gz	DALSNFOHHIVLGX-UHFFFAOYSA-N	-1	1	260.261	-0.255	20	30		CBEDMM
C#CCCNC(=O)Nc1nn(C)cc1-c1nn[n-]n1	ZINC000819697398	582538283	/nfs/dbraw/zinc/53/82/83/582538283.db2.gz	DALSNFOHHIVLGX-UHFFFAOYSA-N	-1	1	260.261	-0.255	20	30		CBEDMM
C[C@H](NC(=O)[C@](C)(C#N)CC(=O)[O-])c1nnc[nH]1	ZINC000820113582	582552173	/nfs/dbraw/zinc/55/21/73/582552173.db2.gz	CMBDFGFRNFHYSB-WKEGUHRASA-N	-1	1	251.246	-0.014	20	30		CBEDMM
CNC(=S)NN=Cc1ccc(-c2nnn[n-]2)o1	ZINC000821636487	582614183	/nfs/dbraw/zinc/61/41/83/582614183.db2.gz	RUGSGSIFDDZZIL-UHFFFAOYSA-N	-1	1	251.275	-0.113	20	30		CBEDMM
CNC(=S)NN=Cc1ccc(-c2nn[n-]n2)o1	ZINC000821636487	582614184	/nfs/dbraw/zinc/61/41/84/582614184.db2.gz	RUGSGSIFDDZZIL-UHFFFAOYSA-N	-1	1	251.275	-0.113	20	30		CBEDMM
COc1ncccc1Cn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000821920423	582623182	/nfs/dbraw/zinc/62/31/82/582623182.db2.gz	RMKZKUNKYNGXMH-UHFFFAOYSA-N	-1	1	297.282	-0.031	20	30		CBEDMM
N#C[C@@H]1COCCN1C(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000822806516	582648292	/nfs/dbraw/zinc/64/82/92/582648292.db2.gz	PFCHBTNNEQAGII-SECBINFHSA-N	-1	1	285.267	-0.374	20	30		CBEDMM
N#C[C@@H]1COCCN1C(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000822806516	582648296	/nfs/dbraw/zinc/64/82/96/582648296.db2.gz	PFCHBTNNEQAGII-SECBINFHSA-N	-1	1	285.267	-0.374	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)[C@@H]2CCCCO2)nc1-c1nn[nH]n1	ZINC000822815678	582649014	/nfs/dbraw/zinc/64/90/14/582649014.db2.gz	WKNLLDIWPYYKRM-ZETCQYMHSA-N	-1	1	288.271	-0.031	20	30		CBEDMM
C#CCN1CCN(C(=O)CN(C)CCCNC(=O)[O-])CC1	ZINC000823457000	582669850	/nfs/dbraw/zinc/66/98/50/582669850.db2.gz	UDMZOBMXETVKMW-UHFFFAOYSA-N	-1	1	296.371	-0.647	20	30		CBEDMM
O=C1CN(N=Cc2ccc(-c3nnn[n-]3)o2)C(=O)N1	ZINC000823535891	582672817	/nfs/dbraw/zinc/67/28/17/582672817.db2.gz	LJQLXDQBJOCANE-UHFFFAOYSA-N	-1	1	261.201	-0.655	20	30		CBEDMM
O=C1CN(N=Cc2ccc(-c3nn[n-]n3)o2)C(=O)N1	ZINC000823535891	582672818	/nfs/dbraw/zinc/67/28/18/582672818.db2.gz	LJQLXDQBJOCANE-UHFFFAOYSA-N	-1	1	261.201	-0.655	20	30		CBEDMM
C=C(C)CN(C)C(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000823874673	582681883	/nfs/dbraw/zinc/68/18/83/582681883.db2.gz	XODITIAWMVBJOG-UHFFFAOYSA-N	-1	1	262.277	-0.507	20	30		CBEDMM
C#CCOCCC(=O)Nc1nn(C)cc1-c1nnn[n-]1	ZINC000823856513	582681918	/nfs/dbraw/zinc/68/19/18/582681918.db2.gz	SPBDCXDLAUHCBY-UHFFFAOYSA-N	-1	1	275.272	-0.421	20	30		CBEDMM
C#CCOCCC(=O)Nc1nn(C)cc1-c1nn[n-]n1	ZINC000823856513	582681921	/nfs/dbraw/zinc/68/19/21/582681921.db2.gz	SPBDCXDLAUHCBY-UHFFFAOYSA-N	-1	1	275.272	-0.421	20	30		CBEDMM
CC(C)NC(=O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000824305751	582693408	/nfs/dbraw/zinc/69/34/08/582693408.db2.gz	USDCMHVSOIGUNB-UHFFFAOYSA-N	-1	1	260.261	-0.541	20	30		CBEDMM
C[C@@H]1OCC[C@@H]1C(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000825019314	582720429	/nfs/dbraw/zinc/72/04/29/582720429.db2.gz	DBLYKLKAIJQIGC-WDSKDSINSA-N	-1	1	288.271	-0.175	20	30		CBEDMM
CCCNC(=O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000825333238	582732714	/nfs/dbraw/zinc/73/27/14/582732714.db2.gz	SVZXETCNHVLIIV-UHFFFAOYSA-N	-1	1	260.261	-0.539	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@H](C(=O)[O-])C(C)(C)C)CC1	ZINC000825618561	582742607	/nfs/dbraw/zinc/74/26/07/582742607.db2.gz	DDAPQJOBKTZYTF-CYBMUJFWSA-N	-1	1	295.383	-0.147	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN[C@](C)(C(=O)[O-])C1CC1	ZINC000825687779	582744171	/nfs/dbraw/zinc/74/41/71/582744171.db2.gz	WNBWVSFDDLOPTF-LBPRGKRZSA-N	-1	1	269.301	-0.159	20	30		CBEDMM
CCn1cc(-c2nn[n-]n2)c(=O)n(CC2(C#N)CC2)c1=O	ZINC000825797192	582747212	/nfs/dbraw/zinc/74/72/12/582747212.db2.gz	XXKMCYRHCFKNMR-UHFFFAOYSA-N	-1	1	287.283	-0.486	20	30		CBEDMM
CN1CCC[C@H](Cn2cnc(-c3nn[n-]n3)c2C#N)C1=O	ZINC000826028970	582755700	/nfs/dbraw/zinc/75/57/00/582755700.db2.gz	LIDPUSSAUMGAFJ-MRVPVSSYSA-N	-1	1	286.299	-0.197	20	30		CBEDMM
COc1ccnc(Cn2c(N)nc(-c3nn[n-]n3)c2C#N)c1	ZINC000826220960	582764857	/nfs/dbraw/zinc/76/48/57/582764857.db2.gz	IMAAOSBNIVKDPC-UHFFFAOYSA-N	-1	1	297.282	-0.031	20	30		CBEDMM
Cc1onc(CC(=O)N(C)CC#N)c1-c1nnn[n-]1	ZINC000826343416	582767137	/nfs/dbraw/zinc/76/71/37/582767137.db2.gz	ZVERKAULEKFMPD-UHFFFAOYSA-N	-1	1	261.245	-0.312	20	30		CBEDMM
Cc1onc(CC(=O)N(C)CC#N)c1-c1nn[n-]n1	ZINC000826343416	582767138	/nfs/dbraw/zinc/76/71/38/582767138.db2.gz	ZVERKAULEKFMPD-UHFFFAOYSA-N	-1	1	261.245	-0.312	20	30		CBEDMM
N#C[C@@H]1CN(Cc2ccnc(-c3nnn[n-]3)c2)CCO1	ZINC000826381127	582769841	/nfs/dbraw/zinc/76/98/41/582769841.db2.gz	YPOOFXYOXVPOLB-SNVBAGLBSA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#C[C@@H]1CN(Cc2ccnc(-c3nn[n-]n3)c2)CCO1	ZINC000826381127	582769843	/nfs/dbraw/zinc/76/98/43/582769843.db2.gz	YPOOFXYOXVPOLB-SNVBAGLBSA-N	-1	1	271.284	-0.014	20	30		CBEDMM
N#CCN1CCN(c2ccc(-c3nnn[n-]3)nn2)CC1	ZINC000826382161	582769853	/nfs/dbraw/zinc/76/98/53/582769853.db2.gz	QVKMEKKHWHUBEL-UHFFFAOYSA-N	-1	1	271.288	-0.698	20	30		CBEDMM
N#CCN1CCN(c2ccc(-c3nn[n-]n3)nn2)CC1	ZINC000826382161	582769854	/nfs/dbraw/zinc/76/98/54/582769854.db2.gz	QVKMEKKHWHUBEL-UHFFFAOYSA-N	-1	1	271.288	-0.698	20	30		CBEDMM
O=C1CNC(=O)N1N=Cc1ccc(-c2nn[n-]n2)s1	ZINC000826481092	582776421	/nfs/dbraw/zinc/77/64/21/582776421.db2.gz	HKWTYJBVVVCWOJ-UHFFFAOYSA-N	-1	1	277.269	-0.186	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@H](C(=O)OC)c1ccnn1C	ZINC000828132573	582843598	/nfs/dbraw/zinc/84/35/98/582843598.db2.gz	KYBALHGBKRNSGV-JTQLQIEISA-N	-1	1	285.325	-0.423	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)N1CCC([C@@H](O)C(=O)[O-])CC1	ZINC000833377250	583065023	/nfs/dbraw/zinc/06/50/23/583065023.db2.gz	SUGCTDPUCUZNSS-MWLCHTKSSA-N	-1	1	270.329	-0.165	20	30		CBEDMM
N#CCNC(=O)CN1C[C@@H]2CCC[C@H](NC(=O)[O-])[C@H]2C1	ZINC000833966389	583097325	/nfs/dbraw/zinc/09/73/25/583097325.db2.gz	FMCHEOAZIBQVHO-DCAQKATOSA-N	-1	1	280.328	-0.006	20	30		CBEDMM
CO[C@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)C12CCC2	ZINC000834967729	583138466	/nfs/dbraw/zinc/13/84/66/583138466.db2.gz	QKDVLEBWJRCSAC-ZETCQYMHSA-N	-1	1	250.258	-0.467	20	30		CBEDMM
Cc1cc(=O)[n-]c(NN=Cc2cn(C)c(=O)n(C)c2=O)n1	ZINC000839380603	583155912	/nfs/dbraw/zinc/15/59/12/583155912.db2.gz	AGBKIYSLGALYEV-UHFFFAOYSA-N	-1	1	290.283	-0.666	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)C[C@@H](C)C(=O)OC)C(=O)OC	ZINC000841539940	583171867	/nfs/dbraw/zinc/17/18/67/583171867.db2.gz	HWVMBVNAANILCM-RKDXNWHRSA-N	-1	1	291.325	-0.720	20	30		CBEDMM
CC(C)(C)n1nnc(Cn2ccc(C=N[O-])nc2=O)n1	ZINC000848510106	583449731	/nfs/dbraw/zinc/44/97/31/583449731.db2.gz	OYUQDDLIDQZIFI-UHFFFAOYSA-N	-1	1	277.288	-0.159	20	30		CBEDMM
C#C[C@@H](CO)NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000854767786	583619907	/nfs/dbraw/zinc/61/99/07/583619907.db2.gz	DZOULHKVWMPFMG-JTQLQIEISA-N	-1	1	288.307	-0.295	20	30		CBEDMM
C#CCO[N-]C(=O)[C@H]1CC(=O)N(c2cnn(C)c2)C1	ZINC000862184321	583802349	/nfs/dbraw/zinc/80/23/49/583802349.db2.gz	JKZHVAXJBZREOT-VIFPVBQESA-N	-1	1	262.269	-0.546	20	30		CBEDMM
C#CCO[N-]C(=O)[C@@H]1CC(=O)N(c2cnn(C)c2)C1	ZINC000862184320	583802390	/nfs/dbraw/zinc/80/23/90/583802390.db2.gz	JKZHVAXJBZREOT-SECBINFHSA-N	-1	1	262.269	-0.546	20	30		CBEDMM
C#CC[C@@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000862565849	583806251	/nfs/dbraw/zinc/80/62/51/583806251.db2.gz	XSSLQOQIEHDIIU-LLVKDONJSA-N	-1	1	275.308	-0.202	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NN2CCS(=O)(=O)CC2)c1	ZINC000862733007	583820736	/nfs/dbraw/zinc/82/07/36/583820736.db2.gz	TWNIUQXMNWCHKM-UHFFFAOYSA-N	-1	1	295.320	-0.361	20	30		CBEDMM
CC(C[C@@H]1CCCC(=O)N1)N=NC1=NCC(=O)[N-]1	ZINC000863177695	583833319	/nfs/dbraw/zinc/83/33/19/583833319.db2.gz	UXERULJZCFGLSV-QMMMGPOBSA-N	-1	1	251.290	-0.504	20	30		CBEDMM
C=CC[C@H](CO)C[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867057596	583939899	/nfs/dbraw/zinc/93/98/99/583939899.db2.gz	VSERTJUQYIRXAW-QMMMGPOBSA-N	-1	1	270.376	-0.267	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1c[nH]nc1C(F)(F)F	ZINC000867340934	583949238	/nfs/dbraw/zinc/94/92/38/583949238.db2.gz	GEZWZQWYFRVXQA-RXMQYKEDSA-N	-1	1	283.231	-0.299	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1c(C)nn(C)c1Cl	ZINC000867341715	583949369	/nfs/dbraw/zinc/94/93/69/583949369.db2.gz	ZBTYMDYBILOKFU-SSDOTTSWSA-N	-1	1	277.733	-0.346	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@H]1CCOC[C@@H]1C)C(=O)OC	ZINC000882250493	584311660	/nfs/dbraw/zinc/31/16/60/584311660.db2.gz	CLXQBFFZMYBDMY-DCAQKATOSA-N	-1	1	289.353	-0.104	20	30		CBEDMM
C#CC[C@@H](COC)[N-]S(=O)(=O)N=[S@@](C)(=O)N(C)C	ZINC000882466239	584317771	/nfs/dbraw/zinc/31/77/71/584317771.db2.gz	NNBZNTUFNMSQIC-HUTHGQBESA-N	-1	1	297.402	-0.567	20	30		CBEDMM
CC(C)C[C@@H]1COCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000884443423	584382002	/nfs/dbraw/zinc/38/20/02/584382002.db2.gz	HIXXUPGOGLHTTM-SSDOTTSWSA-N	-1	1	252.274	-0.363	20	30		CBEDMM
O=C(CCc1nn[n-]n1)NCC#C[C@H]1CCCCO1	ZINC000891111998	584573612	/nfs/dbraw/zinc/57/36/12/584573612.db2.gz	FNYGYACEMKZEEL-SNVBAGLBSA-N	-1	1	263.301	-0.179	20	30		CBEDMM
C#CCSCC(=O)NCc1nc([O-])cc(=O)[nH]1	ZINC000898755842	584741669	/nfs/dbraw/zinc/74/16/69/584741669.db2.gz	YAGDDQLPVASKHY-UHFFFAOYSA-N	-1	1	253.283	-0.130	20	30		CBEDMM
C#CCSCC(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC000900624660	584816871	/nfs/dbraw/zinc/81/68/71/584816871.db2.gz	HUGJPOSJTVIWEC-MRVPVSSYSA-N	-1	1	267.314	-0.534	20	30		CBEDMM
C=C1[C@@H](C(=O)[N-]OCCOC)[C@@H]1C(=O)NOCCOC	ZINC000900954525	584835095	/nfs/dbraw/zinc/83/50/95/584835095.db2.gz	ITPYWBWIYRVJDJ-NXEZZACHSA-N	-1	1	288.300	-0.823	20	30		CBEDMM
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2COCCN2)CC1	ZINC000901060477	584844407	/nfs/dbraw/zinc/84/44/07/584844407.db2.gz	XVYOEJWXPFKKFM-SECBINFHSA-N	-1	1	274.342	-0.471	20	30		CBEDMM
C#CCNC(=O)CN1CCC2(C[C@H]2C(=O)[O-])CC1	ZINC000405480804	600292022	/nfs/dbraw/zinc/29/20/22/600292022.db2.gz	JNJQZQAUFDNSDG-JTQLQIEISA-N	-1	1	250.298	-0.078	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@H](C)N1CC[C@@H](CNC(=O)[O-])C1	ZINC000738494812	601941404	/nfs/dbraw/zinc/94/14/04/601941404.db2.gz	FDPSHHHMRWDPDR-UWVGGRQHSA-N	-1	1	298.343	-0.024	20	30		CBEDMM
C#CCNC(=O)[C@H](C)N1CC[C@@H](CNC(=O)[O-])C1	ZINC000738460813	601943482	/nfs/dbraw/zinc/94/34/82/601943482.db2.gz	OAWLVQOADNSLJS-UWVGGRQHSA-N	-1	1	253.302	-0.286	20	30		CBEDMM
C#CCNC(=O)CN1CC[C@H](CN(C)C(=O)[O-])C1	ZINC000738463586	602537118	/nfs/dbraw/zinc/53/71/18/602537118.db2.gz	WZIDWYQBWOZYNI-SNVBAGLBSA-N	-1	1	253.302	-0.333	20	30		CBEDMM
C#CCN1CC[C@@H](C)[C@@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC000968593515	613213946	/nfs/dbraw/zinc/21/39/46/613213946.db2.gz	WQJDGRANXLZCDZ-ZJUUUORDSA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C#CCN1CC[C@@H](C)[C@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC000968593512	613218561	/nfs/dbraw/zinc/21/85/61/613218561.db2.gz	WQJDGRANXLZCDZ-NXEZZACHSA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C=CC(C)(C)C(=O)N1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC000949662892	613433760	/nfs/dbraw/zinc/43/37/60/613433760.db2.gz	HYWBAWCUSVXZRD-UHFFFAOYSA-N	-1	1	293.371	-0.035	20	30		CBEDMM
C=CCCN1CCN(C(=O)c2cnc([O-])n(C)c2=O)CC1	ZINC000949610177	613511455	/nfs/dbraw/zinc/51/14/55/613511455.db2.gz	YJDIJTNWTNPFOZ-UHFFFAOYSA-N	-1	1	292.339	-0.180	20	30		CBEDMM
C=CCN1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)CC1	ZINC000957319350	613719149	/nfs/dbraw/zinc/71/91/49/613719149.db2.gz	JOJHMPNWWUUZBR-UHFFFAOYSA-N	-1	1	294.311	-0.160	20	30		CBEDMM
C=CCN1CC[C@H](C)[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000967265015	613771371	/nfs/dbraw/zinc/77/13/71/613771371.db2.gz	RZAHQMVQZACTRU-IUCAKERBSA-N	-1	1	293.327	-0.091	20	30		CBEDMM
C#C[C@@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC000912550902	657283986	/nfs/dbraw/zinc/28/39/86/657283986.db2.gz	VAKKGIGZHBQNSP-ZCFIWIBFSA-N	-1	1	257.271	-0.504	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@]1(C(=O)OC)CCSC1	ZINC000289265492	656137488	/nfs/dbraw/zinc/13/74/88/656137488.db2.gz	VQDGVPOQMXSRML-SNVBAGLBSA-N	-1	1	277.367	-0.022	20	30		CBEDMM
C#CCCS(=O)(=O)N1CCC(c2nc(=O)[n-][nH]2)CC1	ZINC000294628808	656137806	/nfs/dbraw/zinc/13/78/06/656137806.db2.gz	PDGWCJZJDRGAPD-UHFFFAOYSA-N	-1	1	284.341	-0.370	20	30		CBEDMM
O=C1N=C(N=NC2CC[C@H]3COCC[C@H]3C2)[N-]C1=O	ZINC000901206878	656317288	/nfs/dbraw/zinc/31/72/88/656317288.db2.gz	ZNUWHKYHXFTWNZ-YUMQZZPRSA-N	-1	1	264.285	-0.219	20	30		CBEDMM
C#CCOCCC(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907475022	656510274	/nfs/dbraw/zinc/51/02/74/656510274.db2.gz	MOQHEXSVDWYUIL-SECBINFHSA-N	-1	1	281.341	-0.144	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907481496	656511748	/nfs/dbraw/zinc/51/17/48/656511748.db2.gz	WQLYUWJVSXVJOF-BDAKNGLRSA-N	-1	1	281.341	-0.146	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CCN(C(C)(C)C(=O)[O-])CC1	ZINC000910182270	656846509	/nfs/dbraw/zinc/84/65/09/656846509.db2.gz	WLTRBLIMLBHJER-VIFPVBQESA-N	-1	1	256.302	-0.459	20	30		CBEDMM
C=CCN1CCC[C@H](NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001008156786	657031190	/nfs/dbraw/zinc/03/11/90/657031190.db2.gz	HOYGGLGHXYLJQY-JTQLQIEISA-N	-1	1	292.339	-0.134	20	30		CBEDMM
C=CCN1CC[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001015110032	657408740	/nfs/dbraw/zinc/40/87/40/657408740.db2.gz	PLRRYNKWVALNSV-SSDOTTSWSA-N	-1	1	265.273	-0.727	20	30		CBEDMM
C#CCOCCC(=O)N1CCC(c2nn[n-]n2)CC1	ZINC000913743657	657598877	/nfs/dbraw/zinc/59/88/77/657598877.db2.gz	FTBULKVOEIELKR-UHFFFAOYSA-N	-1	1	263.301	-0.054	20	30		CBEDMM
C#CCCN1CC[C@@H]1CN(C)C(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001085700875	806598299	/nfs/dbraw/zinc/59/82/99/806598299.db2.gz	ZVQSSVDGQQLHGL-SECBINFHSA-N	-1	1	291.311	-0.548	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@H]1C[C@@H](NCC#N)C1	ZINC001022969976	798870591	/nfs/dbraw/zinc/87/05/91/798870591.db2.gz	UIBMONJFCODPRK-KNVOCYPGSA-N	-1	1	293.283	-0.730	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC[C@@H](CN(C)Cc2n[nH]c(=O)[n-]2)C1	ZINC001029679295	799206054	/nfs/dbraw/zinc/20/60/54/799206054.db2.gz	ZCSZGRBDJIHAQZ-UWVGGRQHSA-N	-1	1	292.343	-0.050	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC[C@@H](CN(C)Cc2n[nH]c(=O)[n-]2)C1	ZINC001029679297	799206610	/nfs/dbraw/zinc/20/66/10/799206610.db2.gz	ZCSZGRBDJIHAQZ-ZJUUUORDSA-N	-1	1	292.343	-0.050	20	30		CBEDMM
C=CCCN1CC(NC(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC001031253880	799464151	/nfs/dbraw/zinc/46/41/51/799464151.db2.gz	UFLISANARHOBHK-UHFFFAOYSA-N	-1	1	288.311	-0.592	20	30		CBEDMM
C=CCN1CC(N(C)C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001044180473	801628220	/nfs/dbraw/zinc/62/82/20/801628220.db2.gz	JSDWNRZQSGXOLJ-UHFFFAOYSA-N	-1	1	294.311	-0.161	20	30		CBEDMM
C#CCN1CCOC[C@@H]1CNC(=O)c1ncccc1[O-]	ZINC001050892187	802090787	/nfs/dbraw/zinc/09/07/87/802090787.db2.gz	SVOZFYCPNOAHKD-NSHDSACASA-N	-1	1	275.308	-0.149	20	30		CBEDMM
C#CCN1CC2(C1)C[C@H](NC(=O)c1ncccc1[O-])CO2	ZINC001053784788	802293621	/nfs/dbraw/zinc/29/36/21/802293621.db2.gz	XIXHKGPYBQFMPT-NSHDSACASA-N	-1	1	287.319	-0.007	20	30		CBEDMM
C#CCN(C)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001322980576	803961639	/nfs/dbraw/zinc/96/16/39/803961639.db2.gz	UEZLVJAPSOIBMF-UHFFFAOYSA-N	-1	1	271.280	-0.628	20	30		CBEDMM
Cn1[n-]c(COC(=O)c2cc(C#N)ccn2)nc1=O	ZINC001323693917	804058097	/nfs/dbraw/zinc/05/80/97/804058097.db2.gz	HYHQQBOZMQQEMA-UHFFFAOYSA-N	-1	1	259.225	-0.268	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnc2ccnn2c1	ZINC001153046482	815146764	/nfs/dbraw/zinc/14/67/64/815146764.db2.gz	KWQWJZFJBVQASB-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
C=CCCO[C@H](C)C(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001155068897	815259568	/nfs/dbraw/zinc/25/95/68/815259568.db2.gz	MMQIJOWCDKYKIX-BDAKNGLRSA-N	-1	1	269.305	-0.015	20	30		CBEDMM
CN1C(=O)CN(C(=O)c2ccc(C#N)c([O-])c2)CC1=O	ZINC001155689489	815305639	/nfs/dbraw/zinc/30/56/39/815305639.db2.gz	FHWCUVZSWTUPMC-UHFFFAOYSA-N	-1	1	273.248	-0.295	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)C2)cc1[O-]	ZINC001155985271	815327550	/nfs/dbraw/zinc/32/75/50/815327550.db2.gz	SCINIEGIISUXLX-YHPBZONMSA-N	-1	1	262.265	-0.122	20	30		CBEDMM
C#CCN1CC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)[C@H]1CC	ZINC001087641787	810298980	/nfs/dbraw/zinc/29/89/80/810298980.db2.gz	BYFBVCJAGHDPQI-DTWKUNHWSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
CC#CCN1CC[C@@H](NC(=O)c2[nH]nc(C)c2[O-])[C@H](O)C1	ZINC001090199790	810441711	/nfs/dbraw/zinc/44/17/11/810441711.db2.gz	JRTSHXUVIQUTMG-GHMZBOCLSA-N	-1	1	292.339	-0.388	20	30		CBEDMM
CC#CCN1CC[C@@H](NC(=O)c2[nH]nc(C)c2[O-])[C@@H](O)C1	ZINC001090199791	810441837	/nfs/dbraw/zinc/44/18/37/810441837.db2.gz	JRTSHXUVIQUTMG-MNOVXSKESA-N	-1	1	292.339	-0.388	20	30		CBEDMM
N#CCN1CC[C@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001090215194	810444841	/nfs/dbraw/zinc/44/48/41/810444841.db2.gz	CQMVPNJVVUVSST-ONGXEEELSA-N	-1	1	276.296	-0.524	20	30		CBEDMM
CC#CCCNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001117433873	812403159	/nfs/dbraw/zinc/40/31/59/812403159.db2.gz	LQGIZJOWKIGYGY-UHFFFAOYSA-N	-1	1	285.307	-0.190	20	30		CBEDMM
C#CCO[N-]C(=O)Cc1c(C)[nH]c2ccnn2c1=O	ZINC001117656730	812427294	/nfs/dbraw/zinc/42/72/94/812427294.db2.gz	OLCSSFZUOKYDMN-UHFFFAOYSA-N	-1	1	260.253	-0.445	20	30		CBEDMM
C#C[C@@H](NC(=O)CCc1nn[n-]n1)C1CCOCC1	ZINC001118978621	812682066	/nfs/dbraw/zinc/68/20/66/812682066.db2.gz	UIGWZRSTWKDEJB-SNVBAGLBSA-N	-1	1	263.301	-0.323	20	30		CBEDMM
C#CC[C@@H](NC(=O)[C@H](C)CN1CCOCC1)C(=O)[O-]	ZINC001119581745	812815870	/nfs/dbraw/zinc/81/58/70/812815870.db2.gz	MKGSITFWTALSEK-GHMZBOCLSA-N	-1	1	268.313	-0.453	20	30		CBEDMM
C=CCO[C@H]1CCN(c2nnc(Cc3nnn[n-]3)n2C)C1	ZINC001121316688	813061346	/nfs/dbraw/zinc/06/13/46/813061346.db2.gz	CYBBFLTTXCLRGN-VIFPVBQESA-N	-1	1	290.331	-0.300	20	30		CBEDMM
C=CCO[C@H]1CCN(c2nnc(Cc3nn[n-]n3)n2C)C1	ZINC001121316688	813061352	/nfs/dbraw/zinc/06/13/52/813061352.db2.gz	CYBBFLTTXCLRGN-VIFPVBQESA-N	-1	1	290.331	-0.300	20	30		CBEDMM
C#C[C@H]1CCCCN1c1nnc(-c2nnn[n-]2)n1C	ZINC001121360499	813065034	/nfs/dbraw/zinc/06/50/34/813065034.db2.gz	YWNOHDITHAUVOQ-QMMMGPOBSA-N	-1	1	258.289	-0.013	20	30		CBEDMM
C#C[C@H]1CCCCN1c1nnc(-c2nn[n-]n2)n1C	ZINC001121360499	813065043	/nfs/dbraw/zinc/06/50/43/813065043.db2.gz	YWNOHDITHAUVOQ-QMMMGPOBSA-N	-1	1	258.289	-0.013	20	30		CBEDMM
C=CCN(C)c1nnc(-c2nnn[n-]2)n1CCOC	ZINC001122443175	813164802	/nfs/dbraw/zinc/16/48/02/813164802.db2.gz	GKFOWTSADXUPFD-UHFFFAOYSA-N	-1	1	264.293	-0.273	20	30		CBEDMM
C=CCN(C)c1nnc(-c2nn[n-]n2)n1CCOC	ZINC001122443175	813164808	/nfs/dbraw/zinc/16/48/08/813164808.db2.gz	GKFOWTSADXUPFD-UHFFFAOYSA-N	-1	1	264.293	-0.273	20	30		CBEDMM
C#CCSCC(=O)N1CC[C@@H](c2nn[n-]n2)C1	ZINC001123869167	813282034	/nfs/dbraw/zinc/28/20/34/813282034.db2.gz	MAFBEFCCEGEOMV-MRVPVSSYSA-N	-1	1	251.315	-0.118	20	30		CBEDMM
C#CC1(O)CN(C(=O)c2c(C)[nH]c(=O)[n-]c2=S)C1	ZINC001124070782	813401644	/nfs/dbraw/zinc/40/16/44/813401644.db2.gz	QWCVCJFJVWQKGI-UHFFFAOYSA-N	-1	1	265.294	-0.401	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001136655694	814568259	/nfs/dbraw/zinc/56/82/59/814568259.db2.gz	DVDAIOCTWJWPIX-DTWKUNHWSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
C=CCN(CC(=O)OCC)C(=O)CCc1nn[n-]n1	ZINC001137617184	814588059	/nfs/dbraw/zinc/58/80/59/814588059.db2.gz	NNRGPNDWNCDQHX-UHFFFAOYSA-N	-1	1	267.289	-0.290	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1cccc([O-])c1F	ZINC001140177447	814632367	/nfs/dbraw/zinc/63/23/67/814632367.db2.gz	JZOISWQNDWGZOL-UHFFFAOYSA-N	-1	1	251.217	-0.099	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1CNC(=O)C1	ZINC001143298644	814768938	/nfs/dbraw/zinc/76/89/38/814768938.db2.gz	VQGOLFKRRWRIFI-ZETCQYMHSA-N	-1	1	262.269	-0.052	20	30		CBEDMM
Cc1ncc(CO)c(C(=O)N2CCNC[C@@H]2C#N)c1[O-]	ZINC001147836002	814917766	/nfs/dbraw/zinc/91/77/66/814917766.db2.gz	HRKBMTUMWQESCG-JTQLQIEISA-N	-1	1	276.296	-0.475	20	30		CBEDMM
N#Cc1cccnc1Nc1c(O)[nH]c(=O)[n-]c1=S	ZINC001160848638	815678761	/nfs/dbraw/zinc/67/87/61/815678761.db2.gz	YJIUPXLMFPMJHY-ZCFIWIBFSA-N	-1	1	261.266	-0.099	20	30		CBEDMM
CC#CC[C@@H](CO)NC(=O)CCCc1nn[n-]n1	ZINC001300301785	816738998	/nfs/dbraw/zinc/73/89/98/816738998.db2.gz	VNCCJKFMCVTEPT-VIFPVBQESA-N	-1	1	251.290	-0.587	20	30		CBEDMM
C=C[C@@H](O)C(=O)N(C)CCc1nc([O-])c(C)c(=O)[nH]1	ZINC001304050235	816777194	/nfs/dbraw/zinc/77/71/94/816777194.db2.gz	SKMNCIQPYHEVBM-MRVPVSSYSA-N	-1	1	267.285	-0.256	20	30		CBEDMM
N#CCc1cccc(NC(=O)NN2CC(=O)[N-]C2=O)n1	ZINC001311159260	816840805	/nfs/dbraw/zinc/84/08/05/816840805.db2.gz	XPWLBPVULPTPEZ-UHFFFAOYSA-N	-1	1	274.240	-0.264	20	30		CBEDMM
C=CCOCC(=O)N[C@@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001316975464	816912300	/nfs/dbraw/zinc/91/23/00/816912300.db2.gz	ZCWPDWWBKXGCNE-SNVBAGLBSA-N	-1	1	295.343	-0.999	20	30		CBEDMM
C=CCCC(=O)N1C[C@@H]2C[C@H]1CN2Cc1nc(=O)n(C)[n-]1	ZINC001318191229	817084829	/nfs/dbraw/zinc/08/48/29/817084829.db2.gz	YWYLHMHNLMMYIM-QWRGUYRKSA-N	-1	1	291.355	-0.140	20	30		CBEDMM
COc1ccc(C(=NC(=O)Cc2nn[n-]n2)NO)nc1	ZINC001176845231	820466846	/nfs/dbraw/zinc/46/68/46/820466846.db2.gz	LJUCPSGIIQTQEU-UHFFFAOYSA-N	-1	1	277.244	-0.902	20	30		CBEDMM
C=C[C@@H]1C[C@]1(NC(=O)Cc1nn[n-]n1)C(=O)OCC	ZINC001176847446	820472444	/nfs/dbraw/zinc/47/24/44/820472444.db2.gz	WXVOMXJURUHYKQ-RDDDGLTNSA-N	-1	1	265.273	-0.634	20	30		CBEDMM
Cc1nc(C)n(CC(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001176897589	820476669	/nfs/dbraw/zinc/47/66/69/820476669.db2.gz	ZTMRHVSQKSRPCT-UHFFFAOYSA-N	-1	1	280.248	-0.896	20	30		CBEDMM
C=CCOCC(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)[C@@H]1C	ZINC001178338840	820575141	/nfs/dbraw/zinc/57/51/41/820575141.db2.gz	LITRUPLBBNAXCB-UWVGGRQHSA-N	-1	1	295.343	-0.208	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCN1CCOC1=O	ZINC001178779532	820599672	/nfs/dbraw/zinc/59/96/72/820599672.db2.gz	UTUGSQZCDAAHRH-UHFFFAOYSA-N	-1	1	284.232	-0.963	20	30		CBEDMM
CC(=O)N1CCC[C@H](C(=O)N([O-])C(=N)c2nonc2N)C1	ZINC001180677426	820707365	/nfs/dbraw/zinc/70/73/65/820707365.db2.gz	LOJUXIPJTYTLDY-ZETCQYMHSA-N	-1	1	296.287	-0.547	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1CC2(COC2)C1	ZINC001181611923	820803067	/nfs/dbraw/zinc/80/30/67/820803067.db2.gz	ZMGQBFFTAOOFBE-UHFFFAOYSA-N	-1	1	267.245	-0.378	20	30		CBEDMM
C[C@H]1C(=O)OC[C@@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001182079217	820862452	/nfs/dbraw/zinc/86/24/52/820862452.db2.gz	NVWQXLINZVSGRQ-DMTCNVIQSA-N	-1	1	269.217	-0.996	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1C[C@@H]1C(N)=O	ZINC001182375705	820903079	/nfs/dbraw/zinc/90/30/79/820903079.db2.gz	FJQLWHGQTPWUNA-JGVFFNPUSA-N	-1	1	262.269	-0.067	20	30		CBEDMM
COC(=O)C(C)(C)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001182528018	820925076	/nfs/dbraw/zinc/92/50/76/820925076.db2.gz	OXAKWGVPIHDVTE-UHFFFAOYSA-N	-1	1	285.260	-0.216	20	30		CBEDMM
C=CCCC(=O)N1CCO[C@@H](CNCc2n[nH]c(=O)[n-]2)C1	ZINC001280565997	828362220	/nfs/dbraw/zinc/36/22/20/828362220.db2.gz	JFKKFYFTMJQVSI-JTQLQIEISA-N	-1	1	295.343	-0.207	20	30		CBEDMM
Cc1n[nH]cc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001188051441	822318641	/nfs/dbraw/zinc/31/86/41/822318641.db2.gz	SLSZMMQGFPVCTB-UHFFFAOYSA-N	-1	1	251.206	-0.460	20	30		CBEDMM
C#CCOCCC(=O)N[C@@H](C)[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001282128676	828435629	/nfs/dbraw/zinc/43/56/29/828435629.db2.gz	NMVVCJDCCZBJJA-UWVGGRQHSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
C=CCC1(S(=O)(=O)[N-][C@@H](CO)C(=O)OCC)CC1	ZINC001190822821	823853364	/nfs/dbraw/zinc/85/33/64/823853364.db2.gz	JAMQLNJJPGNZQI-VIFPVBQESA-N	-1	1	277.342	-0.062	20	30		CBEDMM
C=CCC1(S(=O)(=O)[N-][C@H](C(=O)OC)[C@@H](C)O)CC1	ZINC001190823384	823853622	/nfs/dbraw/zinc/85/36/22/823853622.db2.gz	WLWLBCWEBGNOKX-BDAKNGLRSA-N	-1	1	277.342	-0.063	20	30		CBEDMM
CSc1ncc(C(=O)N2CCNC[C@H]2C#N)c(=O)[n-]1	ZINC001191428764	823892020	/nfs/dbraw/zinc/89/20/20/823892020.db2.gz	SVUYZTGQLBQAIT-SSDOTTSWSA-N	-1	1	279.325	-0.158	20	30		CBEDMM
COC(=O)[C@H](O)[C@@H]([N-]S(=O)(=O)CC#N)c1ccccc1	ZINC001192987802	823996517	/nfs/dbraw/zinc/99/65/17/823996517.db2.gz	HURYRYQXWDDEDR-WDEREUQCSA-N	-1	1	298.320	-0.295	20	30		CBEDMM
C[C@H](C#N)S(=O)(=O)[N-]c1[nH]c(=O)[nH]c(=O)c1N=O	ZINC001193107323	824004133	/nfs/dbraw/zinc/00/41/33/824004133.db2.gz	TUTPRQULZDZCBL-GSVOUGTGSA-N	-1	1	273.230	-0.061	20	30		CBEDMM
Cc1cc(C(=O)N([O-])C(=N)c2nonc2N)ncn1	ZINC001194042637	824056139	/nfs/dbraw/zinc/05/61/39/824056139.db2.gz	OTYGJWXINUIALY-UHFFFAOYSA-N	-1	1	263.217	-0.393	20	30		CBEDMM
Cc1cncnc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001195354214	824113062	/nfs/dbraw/zinc/11/30/62/824113062.db2.gz	YUKIMLHIIFEKAL-UHFFFAOYSA-N	-1	1	263.217	-0.393	20	30		CBEDMM
Cc1c[nH]nc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001195892343	824135681	/nfs/dbraw/zinc/13/56/81/824135681.db2.gz	JRFVYXHFGWKWKA-UHFFFAOYSA-N	-1	1	251.206	-0.460	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccnc(CO)c1	ZINC001196228460	824153563	/nfs/dbraw/zinc/15/35/63/824153563.db2.gz	GMBIGJBAVUKRBB-UHFFFAOYSA-N	-1	1	278.228	-0.604	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@H]1CCO[C@@H]1C)C(=O)OC	ZINC001212123624	824501257	/nfs/dbraw/zinc/50/12/57/824501257.db2.gz	RTNXWXJNDNHEQW-UTLUCORTSA-N	-1	1	275.326	-0.352	20	30		CBEDMM
C#CC[C@@H](CO)[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC001212442938	824508073	/nfs/dbraw/zinc/50/80/73/824508073.db2.gz	RRKKGPABCBECMR-QMMMGPOBSA-N	-1	1	287.293	-0.271	20	30		CBEDMM
C#CC[C@H](CO)[N-]S(=O)(=O)c1c(C)onc1N	ZINC001212442129	824508248	/nfs/dbraw/zinc/50/82/48/824508248.db2.gz	CZBQNGREHIBTNN-SSDOTTSWSA-N	-1	1	259.287	-0.772	20	30		CBEDMM
C#C[C@](C)(N)C(=O)Nc1nc(N(C)C)[n-]c(=O)c1N=O	ZINC001218663915	824619308	/nfs/dbraw/zinc/61/93/08/824619308.db2.gz	VLOUDGMQSCSQTG-NSHDSACASA-N	-1	1	278.272	-0.065	20	30		CBEDMM
COC(=O)CN1C[C@@H](Oc2nccc(/C=N/[O-])n2)CC1=O	ZINC001226255998	825273805	/nfs/dbraw/zinc/27/38/05/825273805.db2.gz	NSGSJFYGRHZBTF-QFKBZZQOSA-N	-1	1	294.267	-0.563	20	30		CBEDMM
CC[C@@H](C#CC(=O)OC)Oc1nc(C(=O)OC)n[n-]1	ZINC001228313519	825315730	/nfs/dbraw/zinc/31/57/30/825315730.db2.gz	JUPWTRJVKWFCPF-ZETCQYMHSA-N	-1	1	267.241	-0.075	20	30		CBEDMM
CC[C@@H](C#CC(=O)OC)Oc1n[n-]c(C(=O)OC)n1	ZINC001228313519	825315734	/nfs/dbraw/zinc/31/57/34/825315734.db2.gz	JUPWTRJVKWFCPF-ZETCQYMHSA-N	-1	1	267.241	-0.075	20	30		CBEDMM
COC(=O)[C@@H]1C(=O)NCCN1Cc1ccc(C#N)cc1[O-]	ZINC001233387948	825424055	/nfs/dbraw/zinc/42/40/55/825424055.db2.gz	FUXAAFWBWYASHK-LBPRGKRZSA-N	-1	1	289.291	-0.263	20	30		CBEDMM
CCOC(=O)C[C@@H](CC#N)Oc1c(C(N)=O)nc[n-]c1=O	ZINC001234465320	825466835	/nfs/dbraw/zinc/46/68/35/825466835.db2.gz	DOQQYFQBTLOFTE-SSDOTTSWSA-N	-1	1	294.267	-0.105	20	30		CBEDMM
Cc1nc(C(N)=O)c(O[C@H]2CCN(CC#N)C2)c(=O)[n-]1	ZINC001234470213	825469150	/nfs/dbraw/zinc/46/91/50/825469150.db2.gz	PCXAPQMSYRDKNQ-QMMMGPOBSA-N	-1	1	277.284	-0.434	20	30		CBEDMM
C=CCOC(=O)C[C@H]([N-]S(C)(=O)=O)C(=O)OCC=C	ZINC001252776676	825887270	/nfs/dbraw/zinc/88/72/70/825887270.db2.gz	JRSDQPFWFRRSNP-VIFPVBQESA-N	-1	1	291.325	-0.247	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CC(F)(F)F	ZINC001253229235	825908154	/nfs/dbraw/zinc/90/81/54/825908154.db2.gz	OWURANUNYNWEBE-YFKPBYRVSA-N	-1	1	274.220	-0.077	20	30		CBEDMM
N#CCCCS(=O)(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC001255241947	825977741	/nfs/dbraw/zinc/97/77/41/825977741.db2.gz	CHTSCIYUVYWEEQ-VIFPVBQESA-N	-1	1	286.313	-0.371	20	30		CBEDMM
Cc1nn(C)c(Cl)c1S(=O)(=O)[N-][C@@H](C#N)C(N)=O	ZINC001258465501	826066460	/nfs/dbraw/zinc/06/64/60/826066460.db2.gz	JSCCRONUWUIIDD-YFKPBYRVSA-N	-1	1	291.720	-0.962	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)c1cc(F)ccc1F)C(N)=O	ZINC001258948998	826069068	/nfs/dbraw/zinc/06/90/68/826069068.db2.gz	FLPVJJNAKBDQBK-ZETCQYMHSA-N	-1	1	275.236	-0.379	20	30		CBEDMM
C=CC[C@@](C)([N-]S(=O)(=O)CC(=O)OC)C(=O)OC	ZINC001259033480	826089378	/nfs/dbraw/zinc/08/93/78/826089378.db2.gz	QSAJYJQHMLUKMW-SNVBAGLBSA-N	-1	1	279.314	-0.413	20	30		CBEDMM
COCCS(=O)(=O)[N-][C@@H](CS)C(=O)OC	ZINC001259973857	826117267	/nfs/dbraw/zinc/11/72/67/826117267.db2.gz	TYMOVQYEFKTHAA-LURJTMIESA-N	-1	1	257.333	-0.976	20	30		CBEDMM
N#Cc1cnn(-c2ccccn2)c1[N-]S(N)(=O)=O	ZINC001260074668	826119811	/nfs/dbraw/zinc/11/98/11/826119811.db2.gz	NOXWBYQPOLHGLD-UHFFFAOYSA-N	-1	1	264.270	-0.246	20	30		CBEDMM
C=CC[C@H](NC(=O)[C@@]1(C)C[C@H](O)CN1C)C(=O)[O-]	ZINC001262177384	826649932	/nfs/dbraw/zinc/64/99/32/826649932.db2.gz	SQWBNGSQNDTLTF-HOTUBEGUSA-N	-1	1	256.302	-0.413	20	30		CBEDMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N(C)OC	ZINC001263303656	826762473	/nfs/dbraw/zinc/76/24/73/826762473.db2.gz	DBKHYIRBHQFMRZ-UHFFFAOYSA-N	-1	1	264.293	-0.044	20	30		CBEDMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N(C)OC	ZINC001263303656	826762480	/nfs/dbraw/zinc/76/24/80/826762480.db2.gz	DBKHYIRBHQFMRZ-UHFFFAOYSA-N	-1	1	264.293	-0.044	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)NC[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001265775601	826917862	/nfs/dbraw/zinc/91/78/62/826917862.db2.gz	UDDFCIVSKHJARD-BDAKNGLRSA-N	-1	1	281.316	-0.857	20	30		CBEDMM
C#CCCCC(=O)NCCN(CC)Cc1nc(=O)n(C)[n-]1	ZINC001266388080	826993826	/nfs/dbraw/zinc/99/38/26/826993826.db2.gz	QXDCVUWWLBFTQS-UHFFFAOYSA-N	-1	1	293.371	-0.150	20	30		CBEDMM
C=CCCOCC(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001267026485	827108610	/nfs/dbraw/zinc/10/86/10/827108610.db2.gz	IAKRLUBGBSUZBE-JTQLQIEISA-N	-1	1	295.343	-0.207	20	30		CBEDMM
C=CCOCC(=O)N1CCC[C@@H]1CNCc1n[nH]c(=O)[n-]1	ZINC001267951555	827234041	/nfs/dbraw/zinc/23/40/41/827234041.db2.gz	GPZYDXKCXDKBDM-SNVBAGLBSA-N	-1	1	295.343	-0.207	20	30		CBEDMM
CC[C@@H](CNC(=O)CSCC#N)NCc1n[nH]c(=O)[n-]1	ZINC001269371158	827500705	/nfs/dbraw/zinc/50/07/05/827500705.db2.gz	BQSOJRWUKPXHAP-QMMMGPOBSA-N	-1	1	298.372	-0.249	20	30		CBEDMM
C=C(C)CCC(=O)NC[C@H](CO)NCc1nc(=O)n(C)[n-]1	ZINC001278092579	828245132	/nfs/dbraw/zinc/24/51/32/828245132.db2.gz	CAENDIDQVZSDHB-SNVBAGLBSA-N	-1	1	297.359	-0.969	20	30		CBEDMM
C#CCOCCN(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC001349901488	890912538	/nfs/dbraw/zinc/91/25/38/890912538.db2.gz	CVNQEOXJJUKOMZ-UHFFFAOYSA-N	-1	1	279.296	-0.965	20	30		CBEDMM
C=CCOC[C@H](NC(=O)C1(N(C)C)CC1)C(=O)[O-]	ZINC001332172086	887142757	/nfs/dbraw/zinc/14/27/57/887142757.db2.gz	IGKNMUJAFXHVKB-VIFPVBQESA-N	-1	1	256.302	-0.147	20	30		CBEDMM
C=CC[C@@H]([N-]S(=O)(=O)C1COC1)C(=O)OCC	ZINC001343642120	889942481	/nfs/dbraw/zinc/94/24/81/889942481.db2.gz	BVKUAOBKYCJZGO-SECBINFHSA-N	-1	1	263.315	-0.188	20	30		CBEDMM
CC(=Nn1c(=O)cn[n-]c1=S)c1nccn1C	ZINC001343771305	889965333	/nfs/dbraw/zinc/96/53/33/889965333.db2.gz	IUDGKIGMTVJOTH-UHFFFAOYSA-N	-1	1	250.287	-0.067	20	30		CBEDMM
Cc1nc(Cl)cc([N-]N=C2C(=O)NC(=O)NC2=O)n1	ZINC001326191892	884938139	/nfs/dbraw/zinc/93/81/39/884938139.db2.gz	BNFIMWZXGSPDJH-UHFFFAOYSA-N	-1	1	282.647	-0.428	20	30		CBEDMM
C#CCCNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001326772312	885138279	/nfs/dbraw/zinc/13/82/79/885138279.db2.gz	HHUYOFHCYQWYDY-UHFFFAOYSA-N	-1	1	271.280	-0.580	20	30		CBEDMM
C[C@H](CC#N)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001327925055	885528205	/nfs/dbraw/zinc/52/82/05/885528205.db2.gz	ZYINMUUMBTUPMB-SFYZADRCSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001328533414	885718103	/nfs/dbraw/zinc/71/81/03/885718103.db2.gz	VBHVEHNVYMLPPN-MRVPVSSYSA-N	-1	1	260.275	-0.916	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001328533414	885718110	/nfs/dbraw/zinc/71/81/10/885718110.db2.gz	VBHVEHNVYMLPPN-MRVPVSSYSA-N	-1	1	260.275	-0.916	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N(C)C[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001331441257	886811240	/nfs/dbraw/zinc/81/12/40/886811240.db2.gz	XUOHUXCUQSYEOJ-NXEZZACHSA-N	-1	1	295.343	-0.515	20	30		CBEDMM
C=C(C)CCC(=O)N(C)C[C@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001332517576	887333105	/nfs/dbraw/zinc/33/31/05/887333105.db2.gz	LZLYZOZSJMMNBD-SNVBAGLBSA-N	-1	1	297.359	-0.225	20	30		CBEDMM
C#CCN1CCC(NC(=O)CSc2n[nH]c(=O)[n-]2)CC1	ZINC001334435168	888233750	/nfs/dbraw/zinc/23/37/50/888233750.db2.gz	BEZCJJGCCHDCTQ-UHFFFAOYSA-N	-1	1	295.368	-0.184	20	30		CBEDMM
C#C[C@@H]1CCCN(c2nnc(-c3nnn[n-]3)n2C)C1	ZINC001338072458	889112246	/nfs/dbraw/zinc/11/22/46/889112246.db2.gz	HUGFWYTZKXHSCD-MRVPVSSYSA-N	-1	1	258.289	-0.155	20	30		CBEDMM
C#C[C@@H]1CCCN(c2nnc(-c3nn[n-]n3)n2C)C1	ZINC001338072458	889112252	/nfs/dbraw/zinc/11/22/52/889112252.db2.gz	HUGFWYTZKXHSCD-MRVPVSSYSA-N	-1	1	258.289	-0.155	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CC[C@H](OC)C1	ZINC001339868782	889336403	/nfs/dbraw/zinc/33/64/03/889336403.db2.gz	YIHVXNFFRXMARE-QMMMGPOBSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CC[C@H](OC)C1	ZINC001339868782	889336414	/nfs/dbraw/zinc/33/64/14/889336414.db2.gz	YIHVXNFFRXMARE-QMMMGPOBSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCCOCC1	ZINC001339867836	889336748	/nfs/dbraw/zinc/33/67/48/889336748.db2.gz	SPIUUAQOJWCLPY-UHFFFAOYSA-N	-1	1	276.304	-0.129	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCCOCC1	ZINC001339867836	889336756	/nfs/dbraw/zinc/33/67/56/889336756.db2.gz	SPIUUAQOJWCLPY-UHFFFAOYSA-N	-1	1	276.304	-0.129	20	30		CBEDMM
C#C[C@H](C)N(C)c1nnc(Cc2nnn[n-]2)n1CCOC	ZINC001342127315	889713806	/nfs/dbraw/zinc/71/38/06/889713806.db2.gz	ZJOHYEGWNWMCBO-VIFPVBQESA-N	-1	1	290.331	-0.514	20	30		CBEDMM
C#C[C@H](C)N(C)c1nnc(Cc2nn[n-]n2)n1CCOC	ZINC001342127315	889713814	/nfs/dbraw/zinc/71/38/14/889713814.db2.gz	ZJOHYEGWNWMCBO-VIFPVBQESA-N	-1	1	290.331	-0.514	20	30		CBEDMM
C=CC1CCN(C(=O)[C@]2(C(=O)[O-])CNCCO2)CC1	ZINC001343256762	889883090	/nfs/dbraw/zinc/88/30/90/889883090.db2.gz	HRKJHHBLGVXFNV-ZDUSSCGKSA-N	-1	1	268.313	-0.146	20	30		CBEDMM
C#C[C@H](CC)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001346542653	890322867	/nfs/dbraw/zinc/32/28/67/890322867.db2.gz	HGMAIVPMCCPKDH-SECBINFHSA-N	-1	1	285.307	-0.192	20	30		CBEDMM
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@H](C#N)CO	ZINC001347796722	890521551	/nfs/dbraw/zinc/52/15/51/890521551.db2.gz	NRCCXLPFKHZFCO-SECBINFHSA-N	-1	1	289.295	-0.405	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N1CC[C@@H](c2nn[n-]n2)C1	ZINC001350236419	890951437	/nfs/dbraw/zinc/95/14/37/890951437.db2.gz	WYLUKXMNSUZFSP-KCJUWKMLSA-N	-1	1	251.290	-0.157	20	30		CBEDMM
C#CCN(CC#C)c1nnc(Cc2nnn[n-]2)n1CC=C	ZINC001355949838	891717742	/nfs/dbraw/zinc/71/77/42/891717742.db2.gz	IROHNPUDHQASMZ-UHFFFAOYSA-N	-1	1	282.311	-0.359	20	30		CBEDMM
C#CCN(CC#C)c1nnc(Cc2nn[n-]n2)n1CC=C	ZINC001355949838	891717748	/nfs/dbraw/zinc/71/77/48/891717748.db2.gz	IROHNPUDHQASMZ-UHFFFAOYSA-N	-1	1	282.311	-0.359	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)o1	ZINC001362393337	892646948	/nfs/dbraw/zinc/64/69/48/892646948.db2.gz	YOBULMRZOSSALO-UHFFFAOYSA-N	-1	1	288.267	-0.212	20	30		CBEDMM
N#Cc1ccc(C(=O)NCC2(S(N)(=O)=O)CC2)cc1[O-]	ZINC001363528976	893769632	/nfs/dbraw/zinc/76/96/32/893769632.db2.gz	MHCWDVUBFVNKGA-UHFFFAOYSA-N	-1	1	295.320	-0.185	20	30		CBEDMM
C[C@@H](C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)N(C)C	ZINC001363953887	894110970	/nfs/dbraw/zinc/11/09/70/894110970.db2.gz	VHUCJGMQZTWBPJ-QMMMGPOBSA-N	-1	1	291.311	-0.846	20	30		CBEDMM
CCc1nc([C@H](C)Nc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001364186156	894237810	/nfs/dbraw/zinc/23/78/10/894237810.db2.gz	XSMMZUHWWVMMLC-LURJTMIESA-N	-1	1	289.299	-0.201	20	30		CBEDMM
N#Cc1nc(NC(=O)C=CCn2cncn2)[n-]c1C#N	ZINC001452534482	914000315	/nfs/dbraw/zinc/00/03/15/914000315.db2.gz	QQCFIJDLFGPBMF-UPHRSURJSA-N	-1	1	268.240	-0.061	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@]1(C)CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001368158735	895926549	/nfs/dbraw/zinc/92/65/49/895926549.db2.gz	XGKNRADYMIOYFU-ZANVPECISA-N	-1	1	292.343	-0.651	20	30		CBEDMM
CN1C(=O)[C@H]2CN(C(=O)c3ccc(C#N)c([O-])c3)C[C@H]2C1=O	ZINC001454822983	914260762	/nfs/dbraw/zinc/26/07/62/914260762.db2.gz	UZBLESJFXAWCHU-PHIMTYICSA-N	-1	1	299.286	-0.049	20	30		CBEDMM
C#Cc1cncc(C(=O)N[C@H](COC)c2nn[n-]n2)c1	ZINC001455728614	914400982	/nfs/dbraw/zinc/40/09/82/914400982.db2.gz	JLRODGHDJBPTSI-SNVBAGLBSA-N	-1	1	272.268	-0.307	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001455731773	914401453	/nfs/dbraw/zinc/40/14/53/914401453.db2.gz	ZNXWCKROSFQGKH-OIBJUYFYSA-N	-1	1	255.278	-0.670	20	30		CBEDMM
C[C@H](C#N)C(=O)NCC[C@@H]1CCN(Cc2n[nH]c(=O)[n-]2)C1	ZINC001391304273	900351122	/nfs/dbraw/zinc/35/11/22/900351122.db2.gz	XHYSIOKTYGBKMB-NXEZZACHSA-N	-1	1	292.343	-0.002	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@H]1CCCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001404703312	903017346	/nfs/dbraw/zinc/01/73/46/903017346.db2.gz	XBRGEHGFUOBPHD-UWVGGRQHSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
N#C[C@@H]1CN(C(=O)CCCc2nn[n-]n2)CCN1C1CC1	ZINC001413411828	905062142	/nfs/dbraw/zinc/06/21/42/905062142.db2.gz	LPZWEVDLIRWDRK-LLVKDONJSA-N	-1	1	289.343	-0.279	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CO)c2ncc[nH]2)o1	ZINC001424748203	908496498	/nfs/dbraw/zinc/49/64/98/908496498.db2.gz	RTTFBQPGLADAOJ-QMMMGPOBSA-N	-1	1	282.281	-0.114	20	30		CBEDMM
COC[C@H](NC(=O)c1cc(C#N)[nH]c1C)c1nn[n-]n1	ZINC001434362180	910122072	/nfs/dbraw/zinc/12/20/72/910122072.db2.gz	BVAYYVVPATXXQQ-VIFPVBQESA-N	-1	1	275.272	-0.175	20	30		CBEDMM
C=CCOCC(=O)N(C)C[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001507062080	921667126	/nfs/dbraw/zinc/66/71/26/921667126.db2.gz	KQHPEVICXYOSBP-VIFPVBQESA-N	-1	1	283.332	-0.351	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC001463789724	914926399	/nfs/dbraw/zinc/92/63/99/914926399.db2.gz	ZUSMPJGJHZUJLV-QMMMGPOBSA-N	-1	1	273.266	-0.661	20	30		CBEDMM
N#Cc1cc(CNC(=O)CCn2cc[n-]c(=O)c2=O)ccn1	ZINC001467722041	915242954	/nfs/dbraw/zinc/24/29/54/915242954.db2.gz	AMDUPMGZIDDGRZ-UHFFFAOYSA-N	-1	1	299.290	-0.490	20	30		CBEDMM
COC[C@@H](NC(=O)c1coc(C#N)c1)c1nn[n-]n1	ZINC001471846455	915652229	/nfs/dbraw/zinc/65/22/29/915652229.db2.gz	VHPXZXJRORPTLS-MRVPVSSYSA-N	-1	1	262.229	-0.218	20	30		CBEDMM
C=C(C)CN1CC[C@H]1CNC(=O)Cn1c(=O)[n-][nH]c1=O	ZINC001483697373	917640452	/nfs/dbraw/zinc/64/04/52/917640452.db2.gz	RPFSRUFRBDQACT-VIFPVBQESA-N	-1	1	281.316	-0.544	20	30		CBEDMM
C=CCOCC(=O)N[C@@H](C)[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001485130816	918006109	/nfs/dbraw/zinc/00/61/09/918006109.db2.gz	WDQBNYYAHZUOAM-IUCAKERBSA-N	-1	1	283.332	-0.304	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@@H](C)N(C)CC#N	ZINC001485373617	918100904	/nfs/dbraw/zinc/10/09/04/918100904.db2.gz	SYPMZQHYRQZYTA-SSDOTTSWSA-N	-1	1	295.299	-0.530	20	30		CBEDMM
C#CCO[C@H](C)C(=O)NCCNC(=O)c1ncccc1[O-]	ZINC001491245139	919092120	/nfs/dbraw/zinc/09/21/20/919092120.db2.gz	LODRENNXHJHZDJ-SNVBAGLBSA-N	-1	1	291.307	-0.329	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N(C)[C@@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001496054795	920019624	/nfs/dbraw/zinc/01/96/24/920019624.db2.gz	FKOQSRARPXCLMA-ZANVPECISA-N	-1	1	297.359	-0.226	20	30		CBEDMM
C=C(C)C(C)(C)C(=O)NC[C@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001497032517	920217523	/nfs/dbraw/zinc/21/75/23/920217523.db2.gz	KJWNBPKKSLWXPF-SECBINFHSA-N	-1	1	297.359	-0.321	20	30		CBEDMM
C=C[C@@](C)(CC)C(=O)NC[C@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001497047573	920227254	/nfs/dbraw/zinc/22/72/54/920227254.db2.gz	NLWXHAFOMKOYDU-RNCFNFMXSA-N	-1	1	297.359	-0.321	20	30		CBEDMM
C=CCCC(=O)NC[C@H]1CCN1Cc1nc(=O)n(C)[n-]1	ZINC001498943077	920663633	/nfs/dbraw/zinc/66/36/33/920663633.db2.gz	FQONCUPJEQFFDC-SNVBAGLBSA-N	-1	1	279.344	-0.235	20	30		CBEDMM
C#CCN(C(C)=O)C1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001500020314	920796559	/nfs/dbraw/zinc/79/65/59/920796559.db2.gz	XVEHASCJPIQOPJ-UHFFFAOYSA-N	-1	1	291.355	-0.446	20	30		CBEDMM
C#CCN(CC)c1nnc(-c2nnn[n-]2)n1CCOC	ZINC001523645081	922604774	/nfs/dbraw/zinc/60/47/74/922604774.db2.gz	HTEWFPZVCWAQPH-UHFFFAOYSA-N	-1	1	276.304	-0.436	20	30		CBEDMM
C#CCN(CC)c1nnc(-c2nn[n-]n2)n1CCOC	ZINC001523645081	922604785	/nfs/dbraw/zinc/60/47/85/922604785.db2.gz	HTEWFPZVCWAQPH-UHFFFAOYSA-N	-1	1	276.304	-0.436	20	30		CBEDMM
C=C[C@H](O)C(=O)Nc1cc(S(N)(=O)=O)ccc1[O-]	ZINC001546106942	923332025	/nfs/dbraw/zinc/33/20/25/923332025.db2.gz	SNFGWTNXYNHWKQ-QMMMGPOBSA-N	-1	1	272.282	-0.475	20	30		CBEDMM
CSc1nc(=O)[n-]c(C)c1C(=O)N[C@H]1CCN(O)C1=O	ZINC001556750743	924083099	/nfs/dbraw/zinc/08/30/99/924083099.db2.gz	UMPYVIFIBBLDAR-LURJTMIESA-N	-1	1	298.324	-0.068	20	30		CBEDMM
C#CCOCCN(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001558865285	924200375	/nfs/dbraw/zinc/20/03/75/924200375.db2.gz	CKDCBUYCYMSNHW-UHFFFAOYSA-N	-1	1	281.268	-0.382	20	30		CBEDMM
Cn1cnc(C[N-]S(=O)(=O)c2cccnc2C#N)n1	ZINC000236138872	352288382	/nfs/dbraw/zinc/28/83/82/352288382.db2.gz	NPGUAXDWDQMJQP-UHFFFAOYSA-N	-1	1	278.297	-0.440	20	30		CBEDMM
C=CCCS(=O)(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000274872899	352547518	/nfs/dbraw/zinc/54/75/18/352547518.db2.gz	AXGJDLSYXCDBST-SECBINFHSA-N	-1	1	273.314	-0.099	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC(=O)N2CCOCC2)o1	ZINC000287664707	352658214	/nfs/dbraw/zinc/65/82/14/352658214.db2.gz	CYGVQMWFENJCCK-UHFFFAOYSA-N	-1	1	299.308	-0.712	20	30		CBEDMM
C[C@H](CS(C)(=O)=O)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287896100	352661174	/nfs/dbraw/zinc/66/11/74/352661174.db2.gz	RXWVRVWYHCPSGL-SSDOTTSWSA-N	-1	1	292.338	-0.137	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CCO[C@@H](C#N)C2)cc(=O)[n-]1	ZINC000338841166	353121157	/nfs/dbraw/zinc/12/11/57/353121157.db2.gz	OTUSRUPTKJVKSQ-QMMMGPOBSA-N	-1	1	277.284	-0.387	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000344160316	353303721	/nfs/dbraw/zinc/30/37/21/353303721.db2.gz	YOGPNLOXCBXCEB-UHFFFAOYSA-N	-1	1	279.212	-0.935	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000348060449	353407714	/nfs/dbraw/zinc/40/77/14/353407714.db2.gz	HFEUHTFYYBXYFH-UHFFFAOYSA-N	-1	1	280.240	-0.273	20	30		CBEDMM
N#CCNC(=O)C[N-]S(=O)(=O)c1cc(F)ccc1F	ZINC000352512785	353488749	/nfs/dbraw/zinc/48/87/49/353488749.db2.gz	QKZNQYURLLHOLF-UHFFFAOYSA-N	-1	1	289.263	-0.117	20	30		CBEDMM
CN1C(=O)C[C@H]([N-]S(=O)(=O)CC2(C#N)CCC2)C1=O	ZINC000349935036	353467843	/nfs/dbraw/zinc/46/78/43/353467843.db2.gz	SHUHFBGBUVPNAR-QMMMGPOBSA-N	-1	1	285.325	-0.643	20	30		CBEDMM
C=CCNC(=O)CS(=O)(=O)c1nc(C(=O)OC)c[n-]1	ZINC000350176378	353473341	/nfs/dbraw/zinc/47/33/41/353473341.db2.gz	MJLJCTDUMRQLLV-UHFFFAOYSA-N	-1	1	287.297	-0.728	20	30		CBEDMM
COC[C@@](C)(C#N)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000352626313	353496949	/nfs/dbraw/zinc/49/69/49/353496949.db2.gz	MRSGJMDJNVMJIQ-CYBMUJFWSA-N	-1	1	292.295	-0.438	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)CC)C(=O)OC	ZINC000360601877	353658701	/nfs/dbraw/zinc/65/87/01/353658701.db2.gz	YKRANKDZOAURHP-MRVPVSSYSA-N	-1	1	251.304	-0.330	20	30		CBEDMM
CC(C)N1C(=O)C[C@H]([N-]S(=O)(=O)[C@@H](C)C#N)C1=O	ZINC000416421149	353968988	/nfs/dbraw/zinc/96/89/88/353968988.db2.gz	ZGFNUOMKJWYZOV-YUMQZZPRSA-N	-1	1	273.314	-0.646	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@@H](CO)C(=O)OCC	ZINC000435443720	354254877	/nfs/dbraw/zinc/25/48/77/354254877.db2.gz	PKYXQEZHDBYHQB-QMMMGPOBSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
C=CCn1nnnc1SCC(=O)Nc1nnn[n-]1	ZINC000439265370	354257260	/nfs/dbraw/zinc/25/72/60/354257260.db2.gz	LQTXJAIGDDZGSB-UHFFFAOYSA-N	-1	1	267.278	-0.897	20	30		CBEDMM
C=CCn1nnnc1SCC(=O)Nc1nn[n-]n1	ZINC000439265370	354257261	/nfs/dbraw/zinc/25/72/61/354257261.db2.gz	LQTXJAIGDDZGSB-UHFFFAOYSA-N	-1	1	267.278	-0.897	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@@H]2COC[C@H]2O)CCCC1	ZINC000568262141	354818124	/nfs/dbraw/zinc/81/81/24/354818124.db2.gz	FKHJQQAMJUQFOK-NXEZZACHSA-N	-1	1	274.342	-0.251	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N[C@@H]2CCC(=O)NC2=O)c1	ZINC000589192663	355065609	/nfs/dbraw/zinc/06/56/09/355065609.db2.gz	SOPNEUKSIWFGPA-SNVBAGLBSA-N	-1	1	273.248	-0.201	20	30		CBEDMM
C[C@@H](CNC(=O)c1cc([O-])cc(C#N)c1)S(N)(=O)=O	ZINC000589196799	355065767	/nfs/dbraw/zinc/06/57/67/355065767.db2.gz	HDYJQLRWIHXUTI-ZETCQYMHSA-N	-1	1	283.309	-0.329	20	30		CBEDMM
COC(=O)[C@](C)(O)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000589206067	355066283	/nfs/dbraw/zinc/06/62/83/355066283.db2.gz	WQQNKXOBGIKSMX-CYBMUJFWSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
CNC(=O)[C@@H]1CN(C(=O)c2cc([O-])cc(C#N)c2)CCO1	ZINC000589199649	355066546	/nfs/dbraw/zinc/06/65/46/355066546.db2.gz	KZWROTYWVGRGFM-LBPRGKRZSA-N	-1	1	289.291	-0.149	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCCN2CCNC(=O)C2)c1	ZINC000589199337	355066651	/nfs/dbraw/zinc/06/66/51/355066651.db2.gz	DVXZVSJKDFCXNW-UHFFFAOYSA-N	-1	1	288.307	-0.575	20	30		CBEDMM
COC(=O)[C@H](CO)NC(=O)c1cc([O-])cc(C#N)c1	ZINC000589202696	355066669	/nfs/dbraw/zinc/06/66/69/355066669.db2.gz	VQTUKBNCPOTNMB-JTQLQIEISA-N	-1	1	264.237	-0.472	20	30		CBEDMM
CN(C)S(=O)(=O)CCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000589671824	355068541	/nfs/dbraw/zinc/06/85/41/355068541.db2.gz	GEHAWVNNYIEZAS-UHFFFAOYSA-N	-1	1	297.336	-0.115	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCNC2=O)o1	ZINC000594789839	355262444	/nfs/dbraw/zinc/26/24/44/355262444.db2.gz	GQLJQQZVZQHIDH-ZETCQYMHSA-N	-1	1	255.255	-0.682	20	30		CBEDMM
N#Cc1ccc(C(=O)N(CCO)CCOCCO)cc1[O-]	ZINC000600115418	355526986	/nfs/dbraw/zinc/52/69/86/355526986.db2.gz	FJCAESULRSKJPK-UHFFFAOYSA-N	-1	1	294.307	-0.293	20	30		CBEDMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C1COC1)C(=O)OC	ZINC000601502157	355601014	/nfs/dbraw/zinc/60/10/14/355601014.db2.gz	MAYIZUHVGUUMMZ-SECBINFHSA-N	-1	1	263.315	-0.188	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)NC2(C#N)CC2)o1	ZINC000609647987	355771723	/nfs/dbraw/zinc/77/17/23/355771723.db2.gz	UGWMBRIKWKSGEF-UHFFFAOYSA-N	-1	1	269.282	-0.026	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2COCCO2)o1	ZINC000330659097	203087088	/nfs/dbraw/zinc/08/70/88/203087088.db2.gz	ACXXARFPBCWYSZ-VIFPVBQESA-N	-1	1	272.282	-0.155	20	30		CBEDMM
CCNC(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344228067	217110031	/nfs/dbraw/zinc/11/00/31/217110031.db2.gz	VXLHRXXZJMQTOY-UHFFFAOYSA-N	-1	1	257.271	-0.434	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC2(O)CCOCC2)o1	ZINC000344553964	217229904	/nfs/dbraw/zinc/22/99/04/217229904.db2.gz	HNHXJOIGXJIXAY-UHFFFAOYSA-N	-1	1	286.309	-0.029	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H](CO)[C@H]2CCCO2)o1	ZINC000344760229	217300993	/nfs/dbraw/zinc/30/09/93/217300993.db2.gz	BKYVXOYKUUNXGS-NXEZZACHSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
C#C[C@@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000122971873	220206852	/nfs/dbraw/zinc/20/68/52/220206852.db2.gz	GIHPQPLNALHGDC-SSDOTTSWSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
C=CC[C@@H](CO)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000185888130	220228298	/nfs/dbraw/zinc/22/82/98/220228298.db2.gz	DJSBPPPFWLHZDI-QMMMGPOBSA-N	-1	1	288.325	-0.146	20	30		CBEDMM
COC(=O)C[C@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000264759642	220262933	/nfs/dbraw/zinc/26/29/33/220262933.db2.gz	XSHGMEWMNHWTHL-QMMMGPOBSA-N	-1	1	292.313	-0.686	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCN2C(=O)CNC2=O)cc1[O-]	ZINC000442648143	208357981	/nfs/dbraw/zinc/35/79/81/208357981.db2.gz	KDNVFINMFFBZAQ-UHFFFAOYSA-N	-1	1	288.263	-0.455	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCS(N)(=O)=O)cc1[O-]	ZINC000442636816	208358122	/nfs/dbraw/zinc/35/81/22/208358122.db2.gz	UXUWGJSCXAOEOR-UHFFFAOYSA-N	-1	1	269.282	-0.718	20	30		CBEDMM
CS(=O)(=O)NCCCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442624247	208358190	/nfs/dbraw/zinc/35/81/90/208358190.db2.gz	DJDNJUFWJFCIHR-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
CC(CO)(CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC000442827311	208367471	/nfs/dbraw/zinc/36/74/71/208367471.db2.gz	ZFECTAOFEJTLLB-UHFFFAOYSA-N	-1	1	250.254	-0.263	20	30		CBEDMM
COC(=O)[C@@](C)(O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442929089	208371418	/nfs/dbraw/zinc/37/14/18/208371418.db2.gz	QWSJZFRYOKBITP-ZDUSSCGKSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)N1CCC[C@@H](c2n[n-]c(=O)o2)C1	ZINC000284348447	220294420	/nfs/dbraw/zinc/29/44/20/220294420.db2.gz	RSSFTWUQDKQTON-NXEZZACHSA-N	-1	1	278.312	-0.320	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](c2nc(=O)[nH][nH]2)C1	ZINC000289435654	220303471	/nfs/dbraw/zinc/30/34/71/220303471.db2.gz	OBAKBDAIVLRZGK-ZJUUUORDSA-N	-1	1	279.344	-0.032	20	30		CBEDMM
C=CCNC(=O)C[N@@H+]1CCC[C@H](c2nc(=O)[nH][nH]2)C1	ZINC000289175213	220304073	/nfs/dbraw/zinc/30/40/73/220304073.db2.gz	FPIHLRGDMFYEQZ-VIFPVBQESA-N	-1	1	265.317	-0.420	20	30		CBEDMM
C=CC[C@@H](CO)[N-]S(=O)(=O)c1c(C)onc1N	ZINC000290031646	220305917	/nfs/dbraw/zinc/30/59/17/220305917.db2.gz	YZZYZKNQGOKNCZ-ZETCQYMHSA-N	-1	1	261.303	-0.219	20	30		CBEDMM
C=C[C@@H](CO)[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000290305089	220305997	/nfs/dbraw/zinc/30/59/97/220305997.db2.gz	XUKMRUVNTJKJHF-LURJTMIESA-N	-1	1	265.722	-0.101	20	30		CBEDMM
COC[C@H]([N-]S(=O)(=O)N(C)[C@H](C)CC#N)C(=O)OC	ZINC000337748617	220397765	/nfs/dbraw/zinc/39/77/65/220397765.db2.gz	DXUXJWJVYCDYHO-BDAKNGLRSA-N	-1	1	293.345	-0.757	20	30		CBEDMM
N#Cc1cccc(-n2ccc(C(=O)Nc3nn[n-]n3)n2)c1	ZINC000336898563	419678667	/nfs/dbraw/zinc/67/86/67/419678667.db2.gz	UWAQBWMYAVHMAP-UHFFFAOYSA-N	-1	1	280.251	0.509	20	30		CBEDMM
C=CCn1cc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)nn1	ZINC000648837900	419808773	/nfs/dbraw/zinc/80/87/73/419808773.db2.gz	JWXMELNOELFRQO-VIFPVBQESA-N	-1	1	288.315	-0.003	20	30		CBEDMM
Cc1[nH]nc(NC(=O)c2cc(=O)[n-]c(N(C)C)n2)c1C#N	ZINC000357236815	419885065	/nfs/dbraw/zinc/88/50/65/419885065.db2.gz	ZOKXFHXOWYATCZ-UHFFFAOYSA-N	-1	1	287.283	0.404	20	30		CBEDMM
Cn1c(NCc2ncccc2[O-])c(C#N)c(=O)n(C)c1=O	ZINC000359905355	419994568	/nfs/dbraw/zinc/99/45/68/419994568.db2.gz	UGTWOKBPFDRGBE-UHFFFAOYSA-N	-1	1	287.279	-0.332	20	30		CBEDMM
CC(F)(F)C[N-]S(=O)(=O)N1CCO[C@@H](C#N)C1	ZINC000559130829	327142637	/nfs/dbraw/zinc/14/26/37/327142637.db2.gz	CXPBRWFFWVVACU-ZETCQYMHSA-N	-1	1	269.273	-0.300	20	30		CBEDMM
CO[C@@H]1COC[C@H]1[N-]S(=O)(=O)CC1(C#N)CC1	ZINC000579708866	327406399	/nfs/dbraw/zinc/40/63/99/327406399.db2.gz	SXRYFMZXZQPJDB-RKDXNWHRSA-N	-1	1	260.315	-0.377	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@H](CO)C(=O)OCC	ZINC000435443719	330655942	/nfs/dbraw/zinc/65/59/42/330655942.db2.gz	PKYXQEZHDBYHQB-MRVPVSSYSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
C#CCn1ccnc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000491351972	332195630	/nfs/dbraw/zinc/19/56/30/332195630.db2.gz	XCVJIFQALHBCON-UHFFFAOYSA-N	-1	1	282.267	-0.292	20	30		CBEDMM
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NN1CC(=O)[N-]C1=O	ZINC000029018340	582112325	/nfs/dbraw/zinc/11/23/25/582112325.db2.gz	PGQXTEGHMMOICM-MRVPVSSYSA-N	-1	1	288.263	-0.091	20	30		CBEDMM
Cn1ccnc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000731157621	582152179	/nfs/dbraw/zinc/15/21/79/582152179.db2.gz	PDZKDIMDNOMKFP-UHFFFAOYSA-N	-1	1	258.245	-0.389	20	30		CBEDMM
CC[C@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733145663	582161638	/nfs/dbraw/zinc/16/16/38/582161638.db2.gz	PSWVMFCOGTYHBH-MRVPVSSYSA-N	-1	1	250.258	-0.655	20	30		CBEDMM
C=CC[C@H](C)Nc1c(-c2nn[n-]n2)c(=O)n(C)c(=O)n1C	ZINC000735409481	582182101	/nfs/dbraw/zinc/18/21/01/582182101.db2.gz	FVSJERNKGKAKLQ-ZETCQYMHSA-N	-1	1	291.315	-0.359	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CCN(C(=O)[O-])CC1	ZINC000736078606	582195287	/nfs/dbraw/zinc/19/52/87/582195287.db2.gz	CFWMWGCOUGFESQ-NSHDSACASA-N	-1	1	265.313	-0.094	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CCO[C@@H](C(=O)[O-])C1	ZINC000736079999	582195473	/nfs/dbraw/zinc/19/54/73/582195473.db2.gz	QMAHTDYYSSXHFC-WDEREUQCSA-N	-1	1	266.297	-0.604	20	30		CBEDMM
CCCCn1nnnc1Cn1ccc(C=N[O-])nc1=O	ZINC000736302579	582203011	/nfs/dbraw/zinc/20/30/11/582203011.db2.gz	NKEQYHIUBWVKRJ-UHFFFAOYSA-N	-1	1	277.288	-0.114	20	30		CBEDMM
N#Cc1cccc(CC(=O)NN2CC(=O)[N-]C2=O)c1	ZINC000749523825	582289813	/nfs/dbraw/zinc/28/98/13/582289813.db2.gz	PFDWIFAFJSQCHB-UHFFFAOYSA-N	-1	1	258.237	-0.316	20	30		CBEDMM
CC(C)(C)[C@@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000754390759	582299283	/nfs/dbraw/zinc/29/92/83/582299283.db2.gz	ARDRJVVAQJPPRY-SECBINFHSA-N	-1	1	278.312	-0.019	20	30		CBEDMM
C#CCOCCOC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000756577543	582303996	/nfs/dbraw/zinc/30/39/96/582303996.db2.gz	CUJLMLFQXXCIKA-UHFFFAOYSA-N	-1	1	287.293	-0.006	20	30		CBEDMM
C[C@@H]1CC(NC(=O)CCn2cc[n-]c(=O)c2=O)=NO1	ZINC000765385850	582326938	/nfs/dbraw/zinc/32/69/38/582326938.db2.gz	XNCABEDTQWVKRO-SSDOTTSWSA-N	-1	1	266.257	-0.835	20	30		CBEDMM
N#C[C@H]1CSCCN1C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000775578153	582352852	/nfs/dbraw/zinc/35/28/52/582352852.db2.gz	SNPOJHGOXWJRLA-VIFPVBQESA-N	-1	1	294.336	-0.606	20	30		CBEDMM
N#CCc1ccccc1CC(=O)NN1CC(=O)[N-]C1=O	ZINC000777521410	582356781	/nfs/dbraw/zinc/35/67/81/582356781.db2.gz	RVYXBMOSXKTUBW-UHFFFAOYSA-N	-1	1	272.264	-0.122	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NC[C@@H]2CC(C(N)=O)=NO2)c1	ZINC000793895596	582399119	/nfs/dbraw/zinc/39/91/19/582399119.db2.gz	GKDBGXNENOOGHL-JTQLQIEISA-N	-1	1	288.263	-0.376	20	30		CBEDMM
CC1(C)C[C@@]1(C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000794159723	582403633	/nfs/dbraw/zinc/40/36/33/582403633.db2.gz	GVSDKQJRYBQERV-ZDUSSCGKSA-N	-1	1	276.296	-0.265	20	30		CBEDMM
COC(=O)C[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H]1C	ZINC000794526638	582405733	/nfs/dbraw/zinc/40/57/33/582405733.db2.gz	SSJXMCYLJXHDRR-RNFRBKRXSA-N	-1	1	280.284	-0.446	20	30		CBEDMM
CCN(CCC#N)C(=O)COC(=O)c1cn[n-]n1	ZINC000805604141	582434528	/nfs/dbraw/zinc/43/45/28/582434528.db2.gz	XBCHEYFVHACPIH-UHFFFAOYSA-N	-1	1	251.246	-0.276	20	30		CBEDMM
C[C@H](OC(=O)c1cn[n-]n1)C(=O)N(C)CCC#N	ZINC000805606083	582434606	/nfs/dbraw/zinc/43/46/06/582434606.db2.gz	SQUCFAJKOSNKAB-ZETCQYMHSA-N	-1	1	251.246	-0.278	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cn[n-]n1	ZINC000805605989	582434626	/nfs/dbraw/zinc/43/46/26/582434626.db2.gz	DJDCWACLARGPFB-LURJTMIESA-N	-1	1	267.245	-0.638	20	30		CBEDMM
O=c1nc(NN=Cc2cnccn2)nc2[nH][n-]cc1-2	ZINC000807971700	582440770	/nfs/dbraw/zinc/44/07/70/582440770.db2.gz	ANIIUPPWRCPURJ-UHFFFAOYSA-N	-1	1	256.229	-0.332	20	30		CBEDMM
C#CCONC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000812782901	582452897	/nfs/dbraw/zinc/45/28/97/582452897.db2.gz	OGZSAMZDRCCXDE-UHFFFAOYSA-N	-1	1	258.255	-0.518	20	30		CBEDMM
Cn1ncc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c1N	ZINC000814843012	582458193	/nfs/dbraw/zinc/45/81/93/582458193.db2.gz	JKFWWDBPNPSLEX-UHFFFAOYSA-N	-1	1	273.260	-0.806	20	30		CBEDMM
O=C(N[C@H]1CCCN(O)C1=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000816759783	582484723	/nfs/dbraw/zinc/48/47/23/582484723.db2.gz	UWCFNOUYHSIKJW-ZETCQYMHSA-N	-1	1	296.239	-0.195	20	30		CBEDMM
C[C@@H](C#N)CNC(=O)Nc1nn(C)cc1-c1nnn[n-]1	ZINC000819844350	582543909	/nfs/dbraw/zinc/54/39/09/582543909.db2.gz	DRWXWTWDDYDDQE-LURJTMIESA-N	-1	1	275.276	-0.119	20	30		CBEDMM
C[C@@H](C#N)CNC(=O)Nc1nn(C)cc1-c1nn[n-]n1	ZINC000819844350	582543910	/nfs/dbraw/zinc/54/39/10/582543910.db2.gz	DRWXWTWDDYDDQE-LURJTMIESA-N	-1	1	275.276	-0.119	20	30		CBEDMM
CN1CCN(C)[C@@H](CNC(=O)[C@](C)(C#N)CC(=O)[O-])C1	ZINC000820626599	582577167	/nfs/dbraw/zinc/57/71/67/582577167.db2.gz	SAMLXYVVNXGIBF-GWCFXTLKSA-N	-1	1	282.344	-0.647	20	30		CBEDMM
CN1CCN(C)[C@H](CNC(=O)[C@](C)(C#N)CC(=O)[O-])C1	ZINC000820626601	582577174	/nfs/dbraw/zinc/57/71/74/582577174.db2.gz	SAMLXYVVNXGIBF-MFKMUULPSA-N	-1	1	282.344	-0.647	20	30		CBEDMM
COC[C@](C)(C#N)NC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000821680334	582615078	/nfs/dbraw/zinc/61/50/78/582615078.db2.gz	GLRUHGGWFMNWEQ-LBPRGKRZSA-N	-1	1	287.283	-0.080	20	30		CBEDMM
COC[C@](C)(C#N)NC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000821680334	582615079	/nfs/dbraw/zinc/61/50/79/582615079.db2.gz	GLRUHGGWFMNWEQ-LBPRGKRZSA-N	-1	1	287.283	-0.080	20	30		CBEDMM
C#C[C@H](NC(=O)CCCc1nn[n-]n1)[C@@H]1CCCO1	ZINC000822072138	582626462	/nfs/dbraw/zinc/62/64/62/582626462.db2.gz	DTEIIHFZPXVHMM-UWVGGRQHSA-N	-1	1	263.301	-0.181	20	30		CBEDMM
N#CCNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000822811078	582648544	/nfs/dbraw/zinc/64/85/44/582648544.db2.gz	SBWIYRNWQHMYOC-UHFFFAOYSA-N	-1	1	265.258	-0.936	20	30		CBEDMM
N#CCNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000822811078	582648547	/nfs/dbraw/zinc/64/85/47/582648547.db2.gz	SBWIYRNWQHMYOC-UHFFFAOYSA-N	-1	1	265.258	-0.936	20	30		CBEDMM
C=C(C)CN(C)c1c(-c2nn[n-]n2)c(=O)n(C)c(=O)n1C	ZINC000823877677	582681777	/nfs/dbraw/zinc/68/17/77/582681777.db2.gz	CVTYOMUXMKGZIW-UHFFFAOYSA-N	-1	1	291.315	-0.724	20	30		CBEDMM
C=C(CC)Cn1c(=O)c(-c2nn[n-]n2)cn(C)c1=O	ZINC000823883547	582682029	/nfs/dbraw/zinc/68/20/29/582682029.db2.gz	TTWSFTWOJHBBGU-UHFFFAOYSA-N	-1	1	262.273	-0.307	20	30		CBEDMM
C=CCNC(=O)CNc1nccnc1-c1nnn[n-]1	ZINC000823919372	582682724	/nfs/dbraw/zinc/68/27/24/582682724.db2.gz	DMHFWXLGEHIOAB-UHFFFAOYSA-N	-1	1	260.261	-0.629	20	30		CBEDMM
C=CCNC(=O)CNc1nccnc1-c1nn[n-]n1	ZINC000823919372	582682725	/nfs/dbraw/zinc/68/27/25/582682725.db2.gz	DMHFWXLGEHIOAB-UHFFFAOYSA-N	-1	1	260.261	-0.629	20	30		CBEDMM
CC(C)(C)NC(=O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000824093850	582687133	/nfs/dbraw/zinc/68/71/33/582687133.db2.gz	MYJONCUQCCSMDW-UHFFFAOYSA-N	-1	1	274.288	-0.150	20	30		CBEDMM
CCCCNC(=O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000825285479	582730549	/nfs/dbraw/zinc/73/05/49/582730549.db2.gz	XRACBOVSNJODFX-UHFFFAOYSA-N	-1	1	274.288	-0.149	20	30		CBEDMM
CCCCNC(=O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000825285002	582730645	/nfs/dbraw/zinc/73/06/45/582730645.db2.gz	GBDXWKHRKNBUKQ-UHFFFAOYSA-N	-1	1	274.288	-0.149	20	30		CBEDMM
O=C1CNC(=O)N1N=Cc1ccc(-c2nnn[n-]2)o1	ZINC000826481524	582776118	/nfs/dbraw/zinc/77/61/18/582776118.db2.gz	YIKNPACBQUAWFN-UHFFFAOYSA-N	-1	1	261.201	-0.655	20	30		CBEDMM
O=C1CNC(=O)N1N=Cc1ccc(-c2nn[n-]n2)o1	ZINC000826481524	582776120	/nfs/dbraw/zinc/77/61/20/582776120.db2.gz	YIKNPACBQUAWFN-UHFFFAOYSA-N	-1	1	261.201	-0.655	20	30		CBEDMM
C#CCNC(=O)CN1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833365053	583063843	/nfs/dbraw/zinc/06/38/43/583063843.db2.gz	ALYGNGVVCRRHRW-LLVKDONJSA-N	-1	1	267.329	-0.783	20	30		CBEDMM
N#Cc1ccc(O)c(NC(=O)CNC(=O)CNC(=O)[O-])c1	ZINC000833977932	583097902	/nfs/dbraw/zinc/09/79/02/583097902.db2.gz	VPEHANHNLROHLN-UHFFFAOYSA-N	-1	1	292.251	-0.414	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CC(C)(C)OC)C(=O)OC	ZINC000841542344	583172136	/nfs/dbraw/zinc/17/21/36/583172136.db2.gz	ZRZZXIRBDGXNQR-VIFPVBQESA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)c1c[nH]nc1Cl	ZINC000851855218	583529155	/nfs/dbraw/zinc/52/91/55/583529155.db2.gz	FCXCTMPSLYISGJ-RXMQYKEDSA-N	-1	1	251.695	-0.112	20	30		CBEDMM
COC(=O)CC(C)(C)CC(C)N=NC1=NC(=O)C(=O)[N-]1	ZINC000853325972	583581492	/nfs/dbraw/zinc/58/14/92/583581492.db2.gz	PSQDHBUVGFNTHS-UHFFFAOYSA-N	-1	1	282.300	-0.056	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)[N-]OCCN1CCCC1=O	ZINC000856042745	583654618	/nfs/dbraw/zinc/65/46/18/583654618.db2.gz	FJQSCAVCOOMWSH-GFCCVEGCSA-N	-1	1	256.302	-0.016	20	30		CBEDMM
C#CC[C@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000862565850	583806191	/nfs/dbraw/zinc/80/61/91/583806191.db2.gz	XSSLQOQIEHDIIU-NSHDSACASA-N	-1	1	275.308	-0.202	20	30		CBEDMM
C=CC[C@H](CO)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867100456	583940855	/nfs/dbraw/zinc/94/08/55/583940855.db2.gz	KETYCIRHKSQIOG-SSDOTTSWSA-N	-1	1	256.349	-0.515	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1nc[nH]c1Br	ZINC000867340534	583949051	/nfs/dbraw/zinc/94/90/51/583949051.db2.gz	AESQAENSILOUIO-YFKPBYRVSA-N	-1	1	294.130	-0.555	20	30		CBEDMM
C#C[C@@H](CO)NS(=O)(=O)c1cc(OC)ccc1[O-]	ZINC000867340848	583949266	/nfs/dbraw/zinc/94/92/66/583949266.db2.gz	DOXYIXSYSLODIY-QMMMGPOBSA-N	-1	1	271.294	-0.327	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1cnn(C)c1C(F)(F)F	ZINC000867343358	583949562	/nfs/dbraw/zinc/94/95/62/583949562.db2.gz	OHWBXTOAMZEIEV-ZCFIWIBFSA-N	-1	1	297.258	-0.289	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)c1nc[nH]c1Br	ZINC000867532830	583956865	/nfs/dbraw/zinc/95/68/65/583956865.db2.gz	DLKAAYDWHZPYKJ-RXMQYKEDSA-N	-1	1	296.146	-0.003	20	30		CBEDMM
C#CC[C@@H](CCOC)NC(=O)CCc1nn[n-]n1	ZINC000869498060	584000624	/nfs/dbraw/zinc/00/06/24/584000624.db2.gz	GXTHGXIOIKVROW-VIFPVBQESA-N	-1	1	251.290	-0.323	20	30		CBEDMM
C=C[C@@H](O)C(=O)OCC(=O)CC[N-]C(=O)C(F)(F)F	ZINC000869524942	584001293	/nfs/dbraw/zinc/00/12/93/584001293.db2.gz	ISOUTALZMPEESE-SSDOTTSWSA-N	-1	1	283.202	-0.286	20	30		CBEDMM
CC#CC[C@H](CO)[N-]S(=O)(=O)N=[S@](C)(=O)N(C)C	ZINC000882312413	584313041	/nfs/dbraw/zinc/31/30/41/584313041.db2.gz	NLSYAOCSIINCTO-XLFHBGCDSA-N	-1	1	297.402	-0.831	20	30		CBEDMM
C#CC[C@H](CO)[N-]S(=O)(=O)c1c[nH]nc1Cl	ZINC000882339220	584314069	/nfs/dbraw/zinc/31/40/69/584314069.db2.gz	BCGJOEKYHXYLDW-ZCFIWIBFSA-N	-1	1	263.706	-0.274	20	30		CBEDMM
CO[C@H]1CCCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000884443414	584381974	/nfs/dbraw/zinc/38/19/74/584381974.db2.gz	HCMKEKDXVIUPIB-QMMMGPOBSA-N	-1	1	252.274	-0.077	20	30		CBEDMM
C=CCNC(=O)C[N-]S(=O)(=O)c1ccns1	ZINC000885090140	584408691	/nfs/dbraw/zinc/40/86/91/584408691.db2.gz	RPDSMETYAMRRAH-UHFFFAOYSA-N	-1	1	261.328	-0.276	20	30		CBEDMM
COC(=O)[C@@H](F)C[N-]S(=O)(=O)CC1(C#N)CC1	ZINC000885783441	584423120	/nfs/dbraw/zinc/42/31/20/584423120.db2.gz	HNZLWWYYHKPMSK-ZETCQYMHSA-N	-1	1	264.278	-0.279	20	30		CBEDMM
C#CC1(O)CN(C(=O)c2cnc(C3CC3)[n-]c2=O)C1	ZINC000890527891	584556262	/nfs/dbraw/zinc/55/62/62/584556262.db2.gz	PPELAIOTTSDNLF-UHFFFAOYSA-N	-1	1	259.265	-0.120	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)Cc1cccnc1	ZINC000901028754	584840026	/nfs/dbraw/zinc/84/00/26/584840026.db2.gz	OCBDKRNRZOKTJB-UHFFFAOYSA-N	-1	1	267.310	-0.750	20	30		CBEDMM
C=CC1(S(=O)(=O)[N-]C(=O)CNCCOC)CC1	ZINC000901058597	584844142	/nfs/dbraw/zinc/84/41/42/584844142.db2.gz	FPKRWSBHPIVWBR-UHFFFAOYSA-N	-1	1	262.331	-0.613	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CC[C@@H](C(=O)[O-])C1	ZINC000062134183	597526908	/nfs/dbraw/zinc/52/69/08/597526908.db2.gz	YISVVXPPIPNNPN-MRVPVSSYSA-N	-1	1	255.274	-0.595	20	30		CBEDMM
N#CCNC(=O)CN1CCC2(C[C@@H]2C(=O)[O-])CC1	ZINC000405481716	600302497	/nfs/dbraw/zinc/30/24/97/600302497.db2.gz	KFQRQCPRXFSJSC-SECBINFHSA-N	-1	1	251.286	-0.187	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)N1CC[C@H](CNC(=O)[O-])C1	ZINC000738460809	601943283	/nfs/dbraw/zinc/94/32/83/601943283.db2.gz	OAWLVQOADNSLJS-NXEZZACHSA-N	-1	1	253.302	-0.286	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CC[C@@H](CN(C)C(=O)[O-])C1	ZINC000738494984	602538125	/nfs/dbraw/zinc/53/81/25/602538125.db2.gz	HHFCLTDNTMSWIU-JTQLQIEISA-N	-1	1	298.343	-0.070	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN(C)CCCNC(=O)[O-]	ZINC000738495990	603257727	/nfs/dbraw/zinc/25/77/27/603257727.db2.gz	SSFZVMKLBHINFC-UHFFFAOYSA-N	-1	1	272.305	-0.412	20	30		CBEDMM
C#CCN1CC([C@@H](C)NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC000970261840	613121206	/nfs/dbraw/zinc/12/12/06/613121206.db2.gz	NTKYMRLMQUURRL-SECBINFHSA-N	-1	1	290.323	-0.831	20	30		CBEDMM
C#CCN1C[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])[C@H](O)C1	ZINC000957974894	613290866	/nfs/dbraw/zinc/29/08/66/613290866.db2.gz	KCIJVCJUQRWPME-NXEZZACHSA-N	-1	1	278.312	-0.921	20	30		CBEDMM
C=CCN1CC([C@H](C)NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000970060270	613673641	/nfs/dbraw/zinc/67/36/41/613673641.db2.gz	PBFQSQNQGODCTF-ZETCQYMHSA-N	-1	1	279.300	-0.481	20	30		CBEDMM
C=CCN1C[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C(C)(C)C1	ZINC000974780763	613830199	/nfs/dbraw/zinc/83/01/99/613830199.db2.gz	UQMPRXWATJKVKG-QMMMGPOBSA-N	-1	1	293.327	-0.091	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000718212449	656232531	/nfs/dbraw/zinc/23/25/31/656232531.db2.gz	YEECWCTWZQQYDZ-LURJTMIESA-N	-1	1	263.706	-0.654	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-][C@@H](COC)C(=O)OCC	ZINC000921379902	657895639	/nfs/dbraw/zinc/89/56/39/657895639.db2.gz	VDDHXGXGMHRUNL-JTQLQIEISA-N	-1	1	277.342	-0.103	20	30		CBEDMM
N#CCCNC(=O)N1CCN(c2nc(=N)[n-]s2)CC1	ZINC000426416558	656168131	/nfs/dbraw/zinc/16/81/31/656168131.db2.gz	JWGVVSJTPNRFDH-UHFFFAOYSA-N	-1	1	281.345	-0.304	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCN(C(C)(C)C(=O)[O-])CC1	ZINC000910182403	656847047	/nfs/dbraw/zinc/84/70/47/656847047.db2.gz	YDPMSPKDNGGIBU-CYBMUJFWSA-N	-1	1	270.329	-0.069	20	30		CBEDMM
C#CCN1CCC(NC(=O)c2c[n-]n3c2nccc3=O)CC1	ZINC001003751886	656871668	/nfs/dbraw/zinc/87/16/68/656871668.db2.gz	LWWZDWDXYJSQEB-UHFFFAOYSA-N	-1	1	299.334	-0.150	20	30		CBEDMM
C#CCN(C(=O)CCc1nn[n-]n1)C1CSC1	ZINC000912362253	657236536	/nfs/dbraw/zinc/23/65/36/657236536.db2.gz	RKDLDJBHQGREHJ-UHFFFAOYSA-N	-1	1	251.315	-0.291	20	30		CBEDMM
C=CCOCC(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC000913494316	657464051	/nfs/dbraw/zinc/46/40/51/657464051.db2.gz	DTPSHJDZGHHSIS-QMMMGPOBSA-N	-1	1	253.262	-0.698	20	30		CBEDMM
C#CCSCC(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC000913493349	657464213	/nfs/dbraw/zinc/46/42/13/657464213.db2.gz	PGUJNAKANLCTEY-QMMMGPOBSA-N	-1	1	267.314	-0.534	20	30		CBEDMM
C=CCCOCC(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC000913494279	657467939	/nfs/dbraw/zinc/46/79/39/657467939.db2.gz	DHFRPFORXJGSGE-VIFPVBQESA-N	-1	1	267.289	-0.308	20	30		CBEDMM
C#CCOCCC(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC000913494492	657472150	/nfs/dbraw/zinc/47/21/50/657472150.db2.gz	ATQWDEDUIOQTPH-SECBINFHSA-N	-1	1	265.273	-0.861	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@H]1CCN(CC#N)C1	ZINC001015989712	657624519	/nfs/dbraw/zinc/62/45/19/657624519.db2.gz	XAHQGQLYSGDUBW-ZETCQYMHSA-N	-1	1	293.283	-0.776	20	30		CBEDMM
O=C(NCC#CCO)N1CC(C[N-]C(=O)C(F)(F)F)C1	ZINC000923760151	658465654	/nfs/dbraw/zinc/46/56/54/658465654.db2.gz	IGZPELBBJCPSEB-UHFFFAOYSA-N	-1	1	293.245	-0.698	20	30		CBEDMM
N#CCN1C[C@@H](O)[C@@H](CNC(=O)c2ncccc2[O-])C1	ZINC000957990433	658541058	/nfs/dbraw/zinc/54/10/58/658541058.db2.gz	MVQNMWVCINXXLN-GXSJLCMTSA-N	-1	1	276.296	-0.667	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC000967942634	658916037	/nfs/dbraw/zinc/91/60/37/658916037.db2.gz	DFUKINPLVAAYOY-HTQZYQBOSA-N	-1	1	264.289	-0.640	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC[C@H](N(C)Cc2nc(=O)n(C)[n-]2)C1	ZINC000971219482	659085253	/nfs/dbraw/zinc/08/52/53/659085253.db2.gz	ZKNOJIOFDRAZHT-UWVGGRQHSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC000980847587	659295924	/nfs/dbraw/zinc/29/59/24/659295924.db2.gz	GUEAYBBZSKUTKM-SNVBAGLBSA-N	-1	1	292.343	-0.698	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1cc(OC)ns1	ZINC000717704997	790755667	/nfs/dbraw/zinc/75/56/67/790755667.db2.gz	IEGTUVGFMCRGMN-LURJTMIESA-N	-1	1	262.312	-0.576	20	30		CBEDMM
C#CCCN1C[C@@H](O)[C@H](NC(=O)c2[nH]nc(C)c2[O-])C1	ZINC001076890230	805648556	/nfs/dbraw/zinc/64/85/56/805648556.db2.gz	QDFDZOUQFUZKNT-NXEZZACHSA-N	-1	1	278.312	-0.778	20	30		CBEDMM
C#CC[N@@H+]1CCC[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001027999274	799101750	/nfs/dbraw/zinc/10/17/50/799101750.db2.gz	FWMZCWKZIMSNTC-MRVPVSSYSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C#CCN1CCC[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001027999274	799101751	/nfs/dbraw/zinc/10/17/51/799101751.db2.gz	FWMZCWKZIMSNTC-MRVPVSSYSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C=CCN1CC(NC(=O)c2cc(=O)n3[n-]cnc3n2)C1	ZINC001031249695	799462912	/nfs/dbraw/zinc/46/29/12/799462912.db2.gz	DNPYUNDBKBCIOR-UHFFFAOYSA-N	-1	1	274.284	-0.982	20	30		CBEDMM
C=C(C)CN1CC(CNC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001031895101	799556179	/nfs/dbraw/zinc/55/61/79/799556179.db2.gz	MREUADIPPAYLBC-UHFFFAOYSA-N	-1	1	292.339	-0.276	20	30		CBEDMM
N#CCN1CCO[C@H](CNC(=O)c2ncccc2[O-])C1	ZINC001035344673	799900422	/nfs/dbraw/zinc/90/04/22/799900422.db2.gz	SQBUAUGZKYEZMI-SNVBAGLBSA-N	-1	1	276.296	-0.259	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccccc1C(N)=O	ZINC001148522633	814948463	/nfs/dbraw/zinc/94/84/63/814948463.db2.gz	XAOUKOJRNCUTGB-UHFFFAOYSA-N	-1	1	290.239	-0.392	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001321499680	803775466	/nfs/dbraw/zinc/77/54/66/803775466.db2.gz	KMSMNMICSANYDK-PELKAZGASA-N	-1	1	283.332	-0.568	20	30		CBEDMM
C=CCNC(=O)[C@H](C)S(=O)(=O)c1nnc(COC)[n-]1	ZINC001321871828	803830959	/nfs/dbraw/zinc/83/09/59/803830959.db2.gz	ZDJPCZNYPQBSBH-ZETCQYMHSA-N	-1	1	288.329	-0.585	20	30		CBEDMM
C=CCNC(=O)[C@H](C)S(=O)(=O)c1n[n-]c(COC)n1	ZINC001321871828	803830969	/nfs/dbraw/zinc/83/09/69/803830969.db2.gz	ZDJPCZNYPQBSBH-ZETCQYMHSA-N	-1	1	288.329	-0.585	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1nnc(COC)[n-]1	ZINC001321871827	803831137	/nfs/dbraw/zinc/83/11/37/803831137.db2.gz	ZDJPCZNYPQBSBH-SSDOTTSWSA-N	-1	1	288.329	-0.585	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1n[n-]c(COC)n1	ZINC001321871827	803831142	/nfs/dbraw/zinc/83/11/42/803831142.db2.gz	ZDJPCZNYPQBSBH-SSDOTTSWSA-N	-1	1	288.329	-0.585	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1[nH]nc2ncccc21	ZINC001149393529	814987197	/nfs/dbraw/zinc/98/71/97/814987197.db2.gz	NGPWUTLWDFCLMN-UHFFFAOYSA-N	-1	1	288.227	-0.220	20	30		CBEDMM
C=CCN1CC(N(C)C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001323995652	804091174	/nfs/dbraw/zinc/09/11/74/804091174.db2.gz	ZUDGSTDLRIJHRW-UHFFFAOYSA-N	-1	1	292.339	-0.745	20	30		CBEDMM
C#CCNC(=O)c1c([O-])[nH]c(=O)n(CC(C)C)c1=O	ZINC001324345353	804141384	/nfs/dbraw/zinc/14/13/84/804141384.db2.gz	CBDOPWPTDJRGJF-MRVPVSSYSA-N	-1	1	265.269	-0.914	20	30		CBEDMM
N#Cc1cc(Cl)nc([N-]N=C2C(=O)NC(=O)NC2=O)c1	ZINC001324883462	804206404	/nfs/dbraw/zinc/20/64/04/804206404.db2.gz	PBTJPQNLSLNFIB-UHFFFAOYSA-N	-1	1	292.642	-0.259	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc2ncccn2n1	ZINC001150677424	815039167	/nfs/dbraw/zinc/03/91/67/815039167.db2.gz	CYZXMIJLCGCNCS-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)[C@@H]1C	ZINC001074567124	805456834	/nfs/dbraw/zinc/45/68/34/805456834.db2.gz	ZXBRXDDEBJKRJD-CIUDSAMLSA-N	-1	1	278.316	-0.251	20	30		CBEDMM
C#CCSCC(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001155068617	815259935	/nfs/dbraw/zinc/25/99/35/815259935.db2.gz	KRVNCEYPPZZSNL-ZETCQYMHSA-N	-1	1	255.303	-0.630	20	30		CBEDMM
C=CCCO[C@H](C)C(=O)N[C@H](COC)c1nn[n-]n1	ZINC001155068900	815260154	/nfs/dbraw/zinc/26/01/54/815260154.db2.gz	MMQIJOWCDKYKIX-RKDXNWHRSA-N	-1	1	269.305	-0.015	20	30		CBEDMM
N#CCN1CC[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001090215192	810444259	/nfs/dbraw/zinc/44/42/59/810444259.db2.gz	CQMVPNJVVUVSST-KOLCDFICSA-N	-1	1	276.296	-0.524	20	30		CBEDMM
C#CCN1[C@@H]2CC[C@H]1[C@H](NC(=O)Cn1c(=O)[n-][nH]c1=O)C2	ZINC001098287755	810840364	/nfs/dbraw/zinc/84/03/64/810840364.db2.gz	STUZCYWPGSQVLZ-BBBLOLIVSA-N	-1	1	291.311	-0.956	20	30		CBEDMM
C=CCCC(=O)N[C@@H]1[C@H]2CN(Cc3nc(=O)n(C)[n-]3)C[C@H]21	ZINC001114005041	811704110	/nfs/dbraw/zinc/70/41/10/811704110.db2.gz	NBMYOHJMXITFFO-IWIIMEHWSA-N	-1	1	291.355	-0.379	20	30		CBEDMM
C#C[C@H](C)N(C)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001117438738	812404176	/nfs/dbraw/zinc/40/41/76/812404176.db2.gz	QCWJXYPJSPVGLY-VIFPVBQESA-N	-1	1	285.307	-0.240	20	30		CBEDMM
N#Cc1ccsc1NC(=O)C(=O)NCc1nn[n-]n1	ZINC001117708788	812435237	/nfs/dbraw/zinc/43/52/37/812435237.db2.gz	MCOQWOULYLXUFS-UHFFFAOYSA-N	-1	1	277.269	-0.612	20	30		CBEDMM
C=C[C@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001118736984	812612373	/nfs/dbraw/zinc/61/23/73/812612373.db2.gz	CRALNFVVZFKHDZ-RXMQYKEDSA-N	-1	1	255.230	-0.827	20	30		CBEDMM
C#CCN(Cc1cc(=O)n2[n-]c(N)nc2n1)C1CSC1	ZINC001119258555	812734324	/nfs/dbraw/zinc/73/43/24/812734324.db2.gz	RJWNFTFOPHJOGN-UHFFFAOYSA-N	-1	1	290.352	-0.450	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(Cc2nnn[n-]2)n1CC	ZINC001121777276	813076197	/nfs/dbraw/zinc/07/61/97/813076197.db2.gz	WXVPFJUCGPFRFB-UHFFFAOYSA-N	-1	1	284.327	-0.135	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(Cc2nn[n-]n2)n1CC	ZINC001121777276	813076203	/nfs/dbraw/zinc/07/62/03/813076203.db2.gz	WXVPFJUCGPFRFB-UHFFFAOYSA-N	-1	1	284.327	-0.135	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nnn[n-]2)n1CCOC	ZINC001122358443	813153403	/nfs/dbraw/zinc/15/34/03/813153403.db2.gz	QKHRESUSSUZLKV-UHFFFAOYSA-N	-1	1	262.277	-0.826	20	30		CBEDMM
C#CCN(C)c1nnc(-c2nn[n-]n2)n1CCOC	ZINC001122358443	813153407	/nfs/dbraw/zinc/15/34/07/813153407.db2.gz	QKHRESUSSUZLKV-UHFFFAOYSA-N	-1	1	262.277	-0.826	20	30		CBEDMM
C#CCSCC(=O)N1CC[C@H](c2nn[n-]n2)C1	ZINC001123869169	813283666	/nfs/dbraw/zinc/28/36/66/813283666.db2.gz	MAFBEFCCEGEOMV-QMMMGPOBSA-N	-1	1	251.315	-0.118	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCC[C@H](Cc2nn[n-]n2)C1	ZINC001123910900	813292203	/nfs/dbraw/zinc/29/22/03/813292203.db2.gz	WVIMBOXUDOUBSF-BXKDBHETSA-N	-1	1	265.317	-0.082	20	30		CBEDMM
CCN(C(=O)c1[nH]c(=O)[n-]c(=O)c1N)[C@H](C)C#N	ZINC001131635646	814049782	/nfs/dbraw/zinc/04/97/82/814049782.db2.gz	ZRQQJBRHSHYUPY-RXMQYKEDSA-N	-1	1	251.246	-0.156	20	30		CBEDMM
C=C[C@](C)(CCOC)C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001131867744	814077783	/nfs/dbraw/zinc/07/77/83/814077783.db2.gz	VHAQMKVQAHJCOE-CYBMUJFWSA-N	-1	1	297.359	-0.055	20	30		CBEDMM
C=CC(C)(C)C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001132391648	814145649	/nfs/dbraw/zinc/14/56/49/814145649.db2.gz	MVOXGGPYJOKHRW-UHFFFAOYSA-N	-1	1	253.306	-0.072	20	30		CBEDMM
CC#CCCCC(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001132591349	814165666	/nfs/dbraw/zinc/16/56/66/814165666.db2.gz	MMTMDXARLAMWQQ-UHFFFAOYSA-N	-1	1	265.317	-0.090	20	30		CBEDMM
C#CCN(CC)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001136378135	814561103	/nfs/dbraw/zinc/56/11/03/814561103.db2.gz	ARDYWISKWHEUFV-UHFFFAOYSA-N	-1	1	251.242	-0.008	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001136655693	814568311	/nfs/dbraw/zinc/56/83/11/814568311.db2.gz	DVDAIOCTWJWPIX-BDAKNGLRSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
N#C[C@H](CO)NC(=O)c1ccc2n[n-]c(=S)n2c1	ZINC001140739236	814641077	/nfs/dbraw/zinc/64/10/77/814641077.db2.gz	FTFDZCIETWUPLP-SSDOTTSWSA-N	-1	1	263.282	-0.368	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)Cn1cnnn1	ZINC001142139308	814694764	/nfs/dbraw/zinc/69/47/64/814694764.db2.gz	NGEIZXCEQUAMHC-UHFFFAOYSA-N	-1	1	261.245	-0.501	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cn1cccn1	ZINC001142150158	814696900	/nfs/dbraw/zinc/69/69/00/814696900.db2.gz	WQDWAOSCGVLZQE-UHFFFAOYSA-N	-1	1	251.206	-0.908	20	30		CBEDMM
Cc1nn(C)c(C)c1C(=O)N([O-])C(=N)c1nonc1N	ZINC001146848660	814851668	/nfs/dbraw/zinc/85/16/68/814851668.db2.gz	XIVBOHOQVLOEOW-UHFFFAOYSA-N	-1	1	279.260	-0.141	20	30		CBEDMM
CCOC(=O)c1nc([C@@H](C)NC(=O)C#CCOC)n[n-]1	ZINC001146864646	814853942	/nfs/dbraw/zinc/85/39/42/814853942.db2.gz	HLSGSLBMADDJAT-MRVPVSSYSA-N	-1	1	280.284	-0.192	20	30		CBEDMM
CCOC(=O)c1nnc([C@@H](C)NC(=O)C#CCOC)[n-]1	ZINC001146864646	814853946	/nfs/dbraw/zinc/85/39/46/814853946.db2.gz	HLSGSLBMADDJAT-MRVPVSSYSA-N	-1	1	280.284	-0.192	20	30		CBEDMM
CCOC(=O)c1n[n-]c([C@@H](C)NC(=O)C#CCOC)n1	ZINC001146864646	814853951	/nfs/dbraw/zinc/85/39/51/814853951.db2.gz	HLSGSLBMADDJAT-MRVPVSSYSA-N	-1	1	280.284	-0.192	20	30		CBEDMM
CCOC(=O)[C@@H](C#N)NC(=O)c1c([O-])c(C)ncc1CO	ZINC001147843205	814919122	/nfs/dbraw/zinc/91/91/22/814919122.db2.gz	APDODMUWJBJNBV-SECBINFHSA-N	-1	1	293.279	-0.227	20	30		CBEDMM
C#C[C@H](CO)NC(=O)c1ccc2n[n-]c(=S)n2c1	ZINC001159761811	815593514	/nfs/dbraw/zinc/59/35/14/815593514.db2.gz	IRWVDOROUBMNRL-MRVPVSSYSA-N	-1	1	262.294	-0.258	20	30		CBEDMM
C#C[C@@H](CO)NC(=O)c1ccc2n[n-]c(=S)n2c1	ZINC001159761816	815593763	/nfs/dbraw/zinc/59/37/63/815593763.db2.gz	IRWVDOROUBMNRL-QMMMGPOBSA-N	-1	1	262.294	-0.258	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@H](O)[C@@H](CO)C2)cc1[O-]	ZINC001161335036	815743132	/nfs/dbraw/zinc/74/31/32/815743132.db2.gz	BYQQLEJTVPSVQD-PWSUYJOCSA-N	-1	1	262.265	-0.311	20	30		CBEDMM
COC[C@H](NC(=O)c1ccc(C#N)o1)c1nn[n-]n1	ZINC001303580085	816769135	/nfs/dbraw/zinc/76/91/35/816769135.db2.gz	OVJSOIGFAPTIHW-ZETCQYMHSA-N	-1	1	262.229	-0.218	20	30		CBEDMM
C=C[C@H](O)C(=O)N(C)CCc1nc([O-])c(C)c(=O)[nH]1	ZINC001304050245	816777301	/nfs/dbraw/zinc/77/73/01/816777301.db2.gz	SKMNCIQPYHEVBM-QMMMGPOBSA-N	-1	1	267.285	-0.256	20	30		CBEDMM
N#Cc1cc(NC(=O)C(=O)NCc2nn[n-]n2)ccc1F	ZINC001318738791	817137713	/nfs/dbraw/zinc/13/77/13/817137713.db2.gz	MWJMLOZBWVOFJP-UHFFFAOYSA-N	-1	1	289.230	-0.535	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)N(CC#N)CC#N)co1	ZINC001319495756	817210984	/nfs/dbraw/zinc/21/09/84/817210984.db2.gz	MUTYOBAQUHGZAS-UHFFFAOYSA-N	-1	1	282.281	-0.323	20	30		CBEDMM
C#CCNC(=S)NNc1nc(=O)c2cnn(C)c2[n-]1	ZINC001319747101	817239664	/nfs/dbraw/zinc/23/96/64/817239664.db2.gz	POJBYGBTKXDSDV-UHFFFAOYSA-N	-1	1	277.313	-0.507	20	30		CBEDMM
C=CC[C@@](C)([N-]S(=O)(=O)CS(C)(=O)=O)C(=O)OC	ZINC001260598729	826476630	/nfs/dbraw/zinc/47/66/30/826476630.db2.gz	HXSBKYGDNLDBNE-SECBINFHSA-N	-1	1	299.370	-0.584	20	30		CBEDMM
COC(=O)C1(C#N)CCN(C(=O)Cc2nn[n-]n2)CC1	ZINC001176842107	820463477	/nfs/dbraw/zinc/46/34/77/820463477.db2.gz	CHTXQMAYEJESKM-UHFFFAOYSA-N	-1	1	278.272	-0.952	20	30		CBEDMM
N#Cc1cc(N)c(NC(=O)Cc2nn[n-]n2)cc1C#N	ZINC001176844396	820467018	/nfs/dbraw/zinc/46/70/18/820467018.db2.gz	AVHSBDVIVUPCEN-UHFFFAOYSA-N	-1	1	268.240	-0.294	20	30		CBEDMM
C=C[C@H]1C[C@]1(NC(=O)Cc1nn[n-]n1)C(=O)OCC	ZINC001176847447	820471289	/nfs/dbraw/zinc/47/12/89/820471289.db2.gz	WXVOMXJURUHYKQ-WRWORJQWSA-N	-1	1	265.273	-0.634	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCc2nc[nH]c2C1	ZINC001177171113	820496596	/nfs/dbraw/zinc/49/65/96/820496596.db2.gz	FBAASPGYLMLICG-YFKPBYRVSA-N	-1	1	291.271	-0.277	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCc2[nH]cnc2C1	ZINC001177171113	820496599	/nfs/dbraw/zinc/49/65/99/820496599.db2.gz	FBAASPGYLMLICG-YFKPBYRVSA-N	-1	1	291.271	-0.277	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ncc(F)cn1	ZINC001177398310	820510130	/nfs/dbraw/zinc/51/01/30/820510130.db2.gz	LCTZPDMEDVZLMK-UHFFFAOYSA-N	-1	1	281.207	-0.633	20	30		CBEDMM
C=CCn1cc(C(=O)N[C@H](COC)c2nn[n-]n2)nn1	ZINC001177828384	820542287	/nfs/dbraw/zinc/54/22/87/820542287.db2.gz	NRWGJSMYZBKJLI-MRVPVSSYSA-N	-1	1	278.276	-0.905	20	30		CBEDMM
N#CC(Cc1cccs1)C(=O)N[C@@H]1CO[N-]C1=O	ZINC001177915754	820549425	/nfs/dbraw/zinc/54/94/25/820549425.db2.gz	BLZBNEBHLJSIJS-VXNVDRBHSA-N	-1	1	265.294	-0.023	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCc1ncc[nH]1	ZINC001177994212	820553436	/nfs/dbraw/zinc/55/34/36/820553436.db2.gz	SSXYSWGUJUKYIA-UHFFFAOYSA-N	-1	1	265.233	-0.449	20	30		CBEDMM
C[C@@H]1CC[C@H](C(=O)N([O-])C(=N)c2nonc2N)O1	ZINC001178834318	820604947	/nfs/dbraw/zinc/60/49/47/820604947.db2.gz	KLBFYLABSFORQU-RFZPGFLSSA-N	-1	1	255.234	-0.238	20	30		CBEDMM
C[C@@]1(C(=O)N([O-])C(=N)c2nonc2N)CCCO1	ZINC001180470162	820680735	/nfs/dbraw/zinc/68/07/35/820680735.db2.gz	OFTYQPSHCUANOX-VIFPVBQESA-N	-1	1	255.234	-0.236	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)COCC1CC1	ZINC001182476399	820924332	/nfs/dbraw/zinc/92/43/32/820924332.db2.gz	MSTPQIIRCZYXME-UHFFFAOYSA-N	-1	1	255.234	-0.378	20	30		CBEDMM
CN1C[C@@H](C(=O)N([O-])C(=N)c2ccccc2N)NC1=O	ZINC001183074439	820971866	/nfs/dbraw/zinc/97/18/66/820971866.db2.gz	RTUMACGQFVJXMT-VIFPVBQESA-N	-1	1	277.284	-0.164	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)c1nccs1)C(=O)OC	ZINC001187918266	822310829	/nfs/dbraw/zinc/31/08/29/822310829.db2.gz	YYMYNTCFQRBIJO-ZETCQYMHSA-N	-1	1	274.323	-0.014	20	30		CBEDMM
Cc1n[nH]c(C)c1C(=O)N([O-])C(=N)c1nonc1N	ZINC001188586727	822354396	/nfs/dbraw/zinc/35/43/96/822354396.db2.gz	IGDKQJIOSJLDHA-UHFFFAOYSA-N	-1	1	265.233	-0.151	20	30		CBEDMM
C=CCC1(S(=O)(=O)[N-][C@H](CO)C(=O)OC)CC1	ZINC001190822942	823852568	/nfs/dbraw/zinc/85/25/68/823852568.db2.gz	LOFOSMTVCXWRFY-MRVPVSSYSA-N	-1	1	263.315	-0.452	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc(Cl)ncn1	ZINC001191445741	823894618	/nfs/dbraw/zinc/89/46/18/823894618.db2.gz	NGCBAZXSNRYKGF-UHFFFAOYSA-N	-1	1	283.635	-0.048	20	30		CBEDMM
CON(C)C(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001191492227	823896950	/nfs/dbraw/zinc/89/69/50/823896950.db2.gz	VMYJBVXFDVBOTA-UHFFFAOYSA-N	-1	1	273.270	-0.551	20	30		CBEDMM
N#CCS(=O)(=O)[N-]c1cc(=O)[nH]c(=O)n1C1CC1	ZINC001192994113	823997439	/nfs/dbraw/zinc/99/74/39/823997439.db2.gz	OSOIPTQIAWHQOU-UHFFFAOYSA-N	-1	1	270.270	-0.451	20	30		CBEDMM
C[C@H](C#N)S(=O)(=O)[N-][C@@H](CO)[C@@H](O)c1ccccc1	ZINC001193171063	824010646	/nfs/dbraw/zinc/01/06/46/824010646.db2.gz	XAXZZMQLEAIMSA-USWWRNFRSA-N	-1	1	284.337	-0.088	20	30		CBEDMM
C[C@H](C#N)S(=O)(=O)[N-]Cc1noc(C(=O)N(C)C)n1	ZINC001193160110	824011237	/nfs/dbraw/zinc/01/12/37/824011237.db2.gz	YRZJEPRZRNBIBE-ZCFIWIBFSA-N	-1	1	287.301	-0.897	20	30		CBEDMM
COC(=O)[C@H](CS)[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC001193286414	824017993	/nfs/dbraw/zinc/01/79/93/824017993.db2.gz	WDIFQOFMYLEISM-YUMQZZPRSA-N	-1	1	283.371	-0.444	20	30		CBEDMM
N#Cc1cc(C(=O)NCS(=O)(=O)[O-])ccc1O	ZINC001193514196	824031810	/nfs/dbraw/zinc/03/18/10/824031810.db2.gz	DDVZJMXDADXSME-UHFFFAOYSA-N	-1	1	256.239	-0.161	20	30		CBEDMM
N#Cc1ccnnc1[N-]C(=O)c1snnc1CO	ZINC001196351568	824157666	/nfs/dbraw/zinc/15/76/66/824157666.db2.gz	LRJZGNAKOJALHX-UHFFFAOYSA-N	-1	1	262.254	-0.056	20	30		CBEDMM
N#Cc1cnc(C(=O)Nc2c(N)[nH]c(=O)[n-]c2=O)cn1	ZINC001199662245	824281840	/nfs/dbraw/zinc/28/18/40/824281840.db2.gz	SAIHMDXNJQDGOZ-UHFFFAOYSA-N	-1	1	273.212	-0.616	20	30		CBEDMM
C#CC[C@@H](CO)[N-]S(=O)(=O)c1c(C)onc1N	ZINC001212442130	824507552	/nfs/dbraw/zinc/50/75/52/824507552.db2.gz	CZBQNGREHIBTNN-ZETCQYMHSA-N	-1	1	259.287	-0.772	20	30		CBEDMM
C=CCOCC(=O)N1C[C@@H](C)[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001214331605	824528778	/nfs/dbraw/zinc/52/87/78/824528778.db2.gz	IBUNQHKNUFEIKC-NXEZZACHSA-N	-1	1	295.343	-0.351	20	30		CBEDMM
COC(=O)CN1C[C@H](Oc2nccc(/C=N/[O-])n2)CC1=O	ZINC001226256003	825274815	/nfs/dbraw/zinc/27/48/15/825274815.db2.gz	NSGSJFYGRHZBTF-SVOHMGGZSA-N	-1	1	294.267	-0.563	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001226617872	825283086	/nfs/dbraw/zinc/28/30/86/825283086.db2.gz	QLUADTXVQAMUPN-VIFPVBQESA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C=C[C@@H](Oc1[n-]c(=O)nc2c(=O)[nH]c(=O)[nH]c12)C(=O)OC	ZINC001226886729	825291711	/nfs/dbraw/zinc/29/17/11/825291711.db2.gz	RTHKPXQKKRVWBW-SCSAIBSYSA-N	-1	1	294.223	-0.357	20	30		CBEDMM
COC(=O)c1c[n-]c(=O)nc1O[C@@H]1CCN(CC#N)C1	ZINC001229873242	825339158	/nfs/dbraw/zinc/33/91/58/825339158.db2.gz	RKFJMDYWEXZQSC-MRVPVSSYSA-N	-1	1	278.268	-0.055	20	30		CBEDMM
COC(=O)c1nc[n-]c(=O)c1O[C@H]1CCN(CC#N)C1	ZINC001233757357	825433474	/nfs/dbraw/zinc/43/34/74/825433474.db2.gz	BHZARCIJGJENKV-QMMMGPOBSA-N	-1	1	278.268	-0.055	20	30		CBEDMM
C#C[C@@H](Oc1c(C(N)=O)nc(C)[n-]c1=O)C(=O)OCC	ZINC001234477736	825469907	/nfs/dbraw/zinc/46/99/07/825469907.db2.gz	OYALCQKNDQQOEE-SSDOTTSWSA-N	-1	1	279.252	-0.467	20	30		CBEDMM
C[C@H](CC#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001251810946	825789495	/nfs/dbraw/zinc/78/94/95/825789495.db2.gz	RAQLAGMWZDQZDG-MRVPVSSYSA-N	-1	1	250.258	-0.655	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)/C=C/c1ccccc1)C(N)=O	ZINC001253078457	825898941	/nfs/dbraw/zinc/89/89/41/825898941.db2.gz	KNNHQUGONPJQOM-FGEFZZPRSA-N	-1	1	265.294	-0.046	20	30		CBEDMM
C=CCNC(=O)CS(=O)(=O)c1nnc(COC)[n-]1	ZINC001256174731	826002826	/nfs/dbraw/zinc/00/28/26/826002826.db2.gz	BRNZPUOBVFFTFG-UHFFFAOYSA-N	-1	1	274.302	-0.973	20	30		CBEDMM
C=CCNC(=O)CS(=O)(=O)c1n[n-]c(COC)n1	ZINC001256174731	826002832	/nfs/dbraw/zinc/00/28/32/826002832.db2.gz	BRNZPUOBVFFTFG-UHFFFAOYSA-N	-1	1	274.302	-0.973	20	30		CBEDMM
Cc1ccc(CS(=O)(=O)[N-][C@@H](C#N)C(N)=O)cc1	ZINC001259267778	826092586	/nfs/dbraw/zinc/09/25/86/826092586.db2.gz	ZPOSUZAQVSTZAC-JTQLQIEISA-N	-1	1	267.310	-0.208	20	30		CBEDMM
N#C[C@@H]([N-]S(=O)(=O)CCc1ccccc1F)C(N)=O	ZINC001259789955	826098068	/nfs/dbraw/zinc/09/80/68/826098068.db2.gz	WYHUULCERYGXQP-SNVBAGLBSA-N	-1	1	285.300	-0.335	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)CCc1ccccc1)C(N)=O	ZINC001259740990	826098993	/nfs/dbraw/zinc/09/89/93/826098993.db2.gz	IBPBHHHYFKPNNI-JTQLQIEISA-N	-1	1	267.310	-0.474	20	30		CBEDMM
CCOC(=O)[C@H](CS)[N-]S(=O)(=O)CCOC	ZINC001259973472	826116796	/nfs/dbraw/zinc/11/67/96/826116796.db2.gz	OZBCNWIWHPXSRC-ZETCQYMHSA-N	-1	1	271.360	-0.586	20	30		CBEDMM
N#Cc1cnn(-c2ncccn2)c1[N-]S(N)(=O)=O	ZINC001260075088	826120217	/nfs/dbraw/zinc/12/02/17/826120217.db2.gz	YRJWNVWUPBEKEV-UHFFFAOYSA-N	-1	1	265.258	-0.851	20	30		CBEDMM
N#Cc1ccc(NC(=O)C(=O)NCc2nn[n-]n2)cc1F	ZINC001261202997	826493533	/nfs/dbraw/zinc/49/35/33/826493533.db2.gz	KMYRNRNUFFAUQS-UHFFFAOYSA-N	-1	1	289.230	-0.535	20	30		CBEDMM
CC(C[C@@H]1CCC(=O)N1)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC001261207471	826494010	/nfs/dbraw/zinc/49/40/10/826494010.db2.gz	DWUQWKFFXMYLPW-ZETCQYMHSA-N	-1	1	289.299	-0.112	20	30		CBEDMM
C#CCO[C@H](C)C(=O)NC[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001265775604	826917269	/nfs/dbraw/zinc/91/72/69/826917269.db2.gz	UDDFCIVSKHJARD-RKDXNWHRSA-N	-1	1	281.316	-0.857	20	30		CBEDMM
CC#CCN(C)CCNC(=O)CCCn1c(=O)[n-][nH]c1=O	ZINC001267204772	827127494	/nfs/dbraw/zinc/12/74/94/827127494.db2.gz	LLSIOWNHZSRIHZ-UHFFFAOYSA-N	-1	1	295.343	-0.459	20	30		CBEDMM
C[C@@H](CNCc1n[nH]c(=O)[n-]1)N(C)C(=O)CSCC#N	ZINC001270894148	827605204	/nfs/dbraw/zinc/60/52/04/827605204.db2.gz	AERZPADHUNBHNP-QMMMGPOBSA-N	-1	1	298.372	-0.296	20	30		CBEDMM
O=C(C#CC1CC1)N[C@@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001276583458	828152120	/nfs/dbraw/zinc/15/21/20/828152120.db2.gz	ARZMKVMGNXRMQA-NSHDSACASA-N	-1	1	289.339	-0.092	20	30		CBEDMM
C=CCC[C@H](O)CN[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@H]1C	ZINC001252615662	884801833	/nfs/dbraw/zinc/80/18/33/884801833.db2.gz	CCGXXIGFRJXYEY-CIUDSAMLSA-N	-1	1	278.330	-0.695	20	30		CBEDMM
N#Cc1nc(NC(=O)C[C@@H]2COCCN2)[n-]c1C#N	ZINC001326061239	884893933	/nfs/dbraw/zinc/89/39/33/884893933.db2.gz	ANRUUYSGIDUIEE-SSDOTTSWSA-N	-1	1	260.257	-0.530	20	30		CBEDMM
COC(=O)[C@](C)(CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001463855244	914932663	/nfs/dbraw/zinc/93/26/63/914932663.db2.gz	LBMWUMHPYCKBMC-JTQLQIEISA-N	-1	1	288.281	-0.646	20	30		CBEDMM
C=CCN(CCOC)c1nnc(-c2nnn[n-]2)n1C	ZINC001341254118	889565554	/nfs/dbraw/zinc/56/55/54/889565554.db2.gz	JATXLHHTXRFVQC-UHFFFAOYSA-N	-1	1	264.293	-0.366	20	30		CBEDMM
C=CCN(CCOC)c1nnc(-c2nn[n-]n2)n1C	ZINC001341254118	889565566	/nfs/dbraw/zinc/56/55/66/889565566.db2.gz	JATXLHHTXRFVQC-UHFFFAOYSA-N	-1	1	264.293	-0.366	20	30		CBEDMM
C#C[C@H](CO)NC(=O)c1c(C)[nH]c(=O)[n-]c1=S	ZINC001347135229	890413483	/nfs/dbraw/zinc/41/34/83/890413483.db2.gz	KMFRTMKORYJUMQ-ZCFIWIBFSA-N	-1	1	253.283	-0.497	20	30		CBEDMM
N#Cc1ccncc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001192962641	884732590	/nfs/dbraw/zinc/73/25/90/884732590.db2.gz	NWCLBBDZEVSAIX-UHFFFAOYSA-N	-1	1	273.212	-0.225	20	30		CBEDMM
C=CCn1cc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)nn1	ZINC001326384353	885013530	/nfs/dbraw/zinc/01/35/30/885013530.db2.gz	LKDCQOFLEPBOML-SECBINFHSA-N	-1	1	290.287	-0.809	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@@H](C)C#N	ZINC001328676783	885771418	/nfs/dbraw/zinc/77/14/18/885771418.db2.gz	GSRCBVBWYDLYRM-YFKPBYRVSA-N	-1	1	252.230	-0.214	20	30		CBEDMM
CC#CCN1CC([C@@H](C)NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC001330074534	886347940	/nfs/dbraw/zinc/34/79/40/886347940.db2.gz	OEKAIHYCBDALFA-SECBINFHSA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N(C)C[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001331441264	886811511	/nfs/dbraw/zinc/81/15/11/886811511.db2.gz	XUOHUXCUQSYEOJ-ZJUUUORDSA-N	-1	1	295.343	-0.515	20	30		CBEDMM
N#Cc1c(=O)[n-]cc2c1CCCC2=NNCC(N)=O	ZINC001332539030	887346101	/nfs/dbraw/zinc/34/61/01/887346101.db2.gz	UQDNKBUECPVLKX-UHFFFAOYSA-N	-1	1	259.269	-0.226	20	30		CBEDMM
CC[C@@H](C#N)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001332589069	887367899	/nfs/dbraw/zinc/36/78/99/887367899.db2.gz	QJDDRVWZZQFNHH-JGVFFNPUSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
C=CCOC[C@H](NC(=O)CN1CCCC1)C(=O)[O-]	ZINC001333334412	887600131	/nfs/dbraw/zinc/60/01/31/887600131.db2.gz	JHIAVFUMNOFLSK-JTQLQIEISA-N	-1	1	256.302	-0.146	20	30		CBEDMM
C#CC[N@@H+]1CCC[C@H]1C(=O)NC[C@H]1C[C@H]1C(=O)[O-]	ZINC001333350116	887604931	/nfs/dbraw/zinc/60/49/31/887604931.db2.gz	KJAGIOQDDVPVTO-MXWKQRLJSA-N	-1	1	250.298	-0.079	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)NC[C@H]1C[C@H]1C(=O)[O-]	ZINC001333350116	887604960	/nfs/dbraw/zinc/60/49/60/887604960.db2.gz	KJAGIOQDDVPVTO-MXWKQRLJSA-N	-1	1	250.298	-0.079	20	30		CBEDMM
C#CCC[C@H](O)CNC(=O)CNC(=O)c1ncccc1[O-]	ZINC001448353136	913283474	/nfs/dbraw/zinc/28/34/74/913283474.db2.gz	ULTDLPSKDGHXFR-JTQLQIEISA-N	-1	1	291.307	-0.593	20	30		CBEDMM
C#CCC1(O)CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001336856741	888901632	/nfs/dbraw/zinc/90/16/32/888901632.db2.gz	DXXOKPBRMUAAGZ-UHFFFAOYSA-N	-1	1	250.302	-0.541	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(Cc2nnn[n-]2)n1C	ZINC001338911153	889215238	/nfs/dbraw/zinc/21/52/38/889215238.db2.gz	YZKPZDQLXYBNQJ-UHFFFAOYSA-N	-1	1	270.300	-0.618	20	30		CBEDMM
C#CCN(CC#CC)c1nnc(Cc2nn[n-]n2)n1C	ZINC001338911153	889215250	/nfs/dbraw/zinc/21/52/50/889215250.db2.gz	YZKPZDQLXYBNQJ-UHFFFAOYSA-N	-1	1	270.300	-0.618	20	30		CBEDMM
C#CCN1CCN(c2nnc(-c3nnn[n-]3)n2CC)CC1	ZINC001339259875	889256895	/nfs/dbraw/zinc/25/68/95/889256895.db2.gz	GUMZWUUKCGEFGO-UHFFFAOYSA-N	-1	1	287.331	-0.767	20	30		CBEDMM
C#CCN1CCN(c2nnc(-c3nn[n-]n3)n2CC)CC1	ZINC001339259875	889256899	/nfs/dbraw/zinc/25/68/99/889256899.db2.gz	GUMZWUUKCGEFGO-UHFFFAOYSA-N	-1	1	287.331	-0.767	20	30		CBEDMM
C#CCn1cc(CNC(=O)CCCc2nn[n-]n2)cn1	ZINC001448874163	913435751	/nfs/dbraw/zinc/43/57/51/913435751.db2.gz	JSBBFZYBRFSEEE-UHFFFAOYSA-N	-1	1	273.300	-0.332	20	30		CBEDMM
C#CCN(C)c1nnc(Cc2nnn[n-]2)n1CC1CC1	ZINC001346851869	890360765	/nfs/dbraw/zinc/36/07/65/890360765.db2.gz	WVKJPEUJUWOXTK-UHFFFAOYSA-N	-1	1	272.316	-0.139	20	30		CBEDMM
C#CCN(C)c1nnc(Cc2nn[n-]n2)n1CC1CC1	ZINC001346851869	890360778	/nfs/dbraw/zinc/36/07/78/890360778.db2.gz	WVKJPEUJUWOXTK-UHFFFAOYSA-N	-1	1	272.316	-0.139	20	30		CBEDMM
C=C(C)C[C@@H](NC(C)=O)C(=O)OCc1nc(=O)n(C)[n-]1	ZINC001346833342	890361869	/nfs/dbraw/zinc/36/18/69/890361869.db2.gz	AZIWMGQWSMRUPZ-SECBINFHSA-N	-1	1	282.300	-0.378	20	30		CBEDMM
CC(C)(C)c1ccc([N-]N=C2C(=O)NC(=O)NC2=O)nn1	ZINC001347599999	890486178	/nfs/dbraw/zinc/48/61/78/890486178.db2.gz	FVKOTVYXHVRVJZ-UHFFFAOYSA-N	-1	1	290.283	-0.092	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1	ZINC001348164173	890566363	/nfs/dbraw/zinc/56/63/63/890566363.db2.gz	CHWVSBVZKYSAKP-IUCAKERBSA-N	-1	1	251.290	-0.472	20	30		CBEDMM
COCC#CC(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1	ZINC001348166387	890567097	/nfs/dbraw/zinc/56/70/97/890567097.db2.gz	QQKMGXGSKUUARX-JTQLQIEISA-N	-1	1	263.301	-0.369	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2noc(=O)[n-]2)n1CC	ZINC001353784720	891473763	/nfs/dbraw/zinc/47/37/63/891473763.db2.gz	GBGPQNHXVASRAV-UHFFFAOYSA-N	-1	1	272.268	-0.286	20	30		CBEDMM
N#CCC(=O)N1CCN(C(=O)CCCc2nn[n-]n2)CC1	ZINC001362110445	892439781	/nfs/dbraw/zinc/43/97/81/892439781.db2.gz	XPNBFZAYUSDSEV-UHFFFAOYSA-N	-1	1	291.315	-0.893	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCSC[C@@H]1C#N	ZINC001362565837	892789776	/nfs/dbraw/zinc/78/97/76/892789776.db2.gz	GUHXMJWQZKRGLO-LURJTMIESA-N	-1	1	296.308	-0.022	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)[nH]1	ZINC001363028557	893279898	/nfs/dbraw/zinc/27/98/98/893279898.db2.gz	NIULXTASXDEGPK-UHFFFAOYSA-N	-1	1	287.283	-0.477	20	30		CBEDMM
N#Cc1cn(CCNC(=O)CN2CCCC2)c(=O)[n-]c1=O	ZINC001363125670	893383497	/nfs/dbraw/zinc/38/34/97/893383497.db2.gz	AIHQVRDIUFZKHF-UHFFFAOYSA-N	-1	1	291.311	-0.967	20	30		CBEDMM
N#Cc1cc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)c[nH]1	ZINC001363413045	893658674	/nfs/dbraw/zinc/65/86/74/893658674.db2.gz	XXEYLHRSXFWZRK-VIFPVBQESA-N	-1	1	273.256	-0.387	20	30		CBEDMM
COC[C@H](NC(=O)c1cccc(C#N)n1)c1nn[n-]n1	ZINC001363586515	893823103	/nfs/dbraw/zinc/82/31/03/893823103.db2.gz	JTQJBCWESKNJRJ-VIFPVBQESA-N	-1	1	273.256	-0.416	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N[C@H](C)CC#N)[n-]n1	ZINC001363765806	893972570	/nfs/dbraw/zinc/97/25/70/893972570.db2.gz	RNESGJCZPLDILG-ZCFIWIBFSA-N	-1	1	272.286	-0.223	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N[C@H](C)CC#N)n[n-]1	ZINC001363765806	893972594	/nfs/dbraw/zinc/97/25/94/893972594.db2.gz	RNESGJCZPLDILG-ZCFIWIBFSA-N	-1	1	272.286	-0.223	20	30		CBEDMM
Cn1c(=O)[n-]c(N2CC[C@@H](c3nc[nH]n3)C2)c(C#N)c1=O	ZINC001364212726	894258932	/nfs/dbraw/zinc/25/89/32/894258932.db2.gz	PAPQVQLRPXKODX-SSDOTTSWSA-N	-1	1	287.283	-0.943	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CCN(C(N)=O)C2)o1	ZINC001364907971	894679876	/nfs/dbraw/zinc/67/98/76/894679876.db2.gz	MHPCULASVFKVCO-QMMMGPOBSA-N	-1	1	298.324	-0.170	20	30		CBEDMM
CS(=O)(=O)c1n[n-]c(NC(=O)[C@]2(C#N)CCCOC2)n1	ZINC001365181675	894801173	/nfs/dbraw/zinc/80/11/73/894801173.db2.gz	DJADMZHLQANWMP-JTQLQIEISA-N	-1	1	299.312	-0.533	20	30		CBEDMM
CS(=O)(=O)c1nnc(NC(=O)[C@]2(C#N)CCCOC2)[n-]1	ZINC001365181675	894801177	/nfs/dbraw/zinc/80/11/77/894801177.db2.gz	DJADMZHLQANWMP-JTQLQIEISA-N	-1	1	299.312	-0.533	20	30		CBEDMM
COC[C@@](C)(CO)NCc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001365321838	894900473	/nfs/dbraw/zinc/90/04/73/894900473.db2.gz	SWKDFGZXEJRSTN-CYBMUJFWSA-N	-1	1	291.311	-0.206	20	30		CBEDMM
CC[C@@H](CC#N)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001365698758	895091106	/nfs/dbraw/zinc/09/11/06/895091106.db2.gz	LZIWXBJQKGKNHM-ZETCQYMHSA-N	-1	1	286.313	-0.544	20	30		CBEDMM
C[C@@H](C#N)C(=O)N(C)[C@@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001369206351	896167540	/nfs/dbraw/zinc/16/75/40/896167540.db2.gz	KNFXYIMNTTUIPP-WPRPVWTQSA-N	-1	1	292.343	-0.003	20	30		CBEDMM
C=C[C@@H](O)C(=O)N[C@@H](c1nn[n-]n1)c1ccccc1	ZINC001454254818	914185625	/nfs/dbraw/zinc/18/56/25/914185625.db2.gz	LDGOJKPLRAVVOL-NXEZZACHSA-N	-1	1	259.269	-0.048	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)[nH]1	ZINC001454552780	914220193	/nfs/dbraw/zinc/22/01/93/914220193.db2.gz	HVXUQXQHYNEHSI-SECBINFHSA-N	-1	1	273.256	-0.387	20	30		CBEDMM
Cc1cc(C#N)cnc1C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001454554713	914227218	/nfs/dbraw/zinc/22/72/18/914227218.db2.gz	RBJVNZNFNNJTJS-JTQLQIEISA-N	-1	1	299.294	-0.012	20	30		CBEDMM
C[C@H](C(=O)N1CC[C@H](c2nn[n-]n2)C1)n1cnc(C#N)n1	ZINC001455128901	914294639	/nfs/dbraw/zinc/29/46/39/914294639.db2.gz	CWDHJBWGWMSZNC-SFYZADRCSA-N	-1	1	287.287	-0.760	20	30		CBEDMM
C[C@@H](C#N)C(=O)N(C)CCN(C)Cc1nc(=O)n(C)[n-]1	ZINC001392266848	900547695	/nfs/dbraw/zinc/54/76/95/900547695.db2.gz	WFEPOFUYHKFQDJ-VIFPVBQESA-N	-1	1	280.332	-0.842	20	30		CBEDMM
C[C@@H](C#N)C(=O)N(C)[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001400707291	901999565	/nfs/dbraw/zinc/99/95/65/901999565.db2.gz	XTEWXNJYASOAAZ-UWVGGRQHSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C[C@H](C#N)C(=O)N(C)[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001400707297	902001410	/nfs/dbraw/zinc/00/14/10/902001410.db2.gz	XTEWXNJYASOAAZ-ZJUUUORDSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@H]1CCCN1Cc1nc(=O)n(C)[n-]1	ZINC001403983133	902920214	/nfs/dbraw/zinc/92/02/14/902920214.db2.gz	IJPQSLVLJJTNLK-NXEZZACHSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
N#Cc1cc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)co1	ZINC001412525570	904607419	/nfs/dbraw/zinc/60/74/19/904607419.db2.gz	JTFIASNZFSBXAZ-VIFPVBQESA-N	-1	1	274.240	-0.122	20	30		CBEDMM
N#Cc1c[n-]n2c1nc(CN1C[C@H]3[C@H](CO)[C@H]3C1)cc2=O	ZINC001412990047	904848995	/nfs/dbraw/zinc/84/89/95/904848995.db2.gz	DRGNBGJJWVRHKF-GDNZZTSVSA-N	-1	1	285.307	-0.023	20	30		CBEDMM
N#Cc1cn(C2CN(c3nccnc3CN)C2)c(=O)[n-]c1=O	ZINC001421193722	907458756	/nfs/dbraw/zinc/45/87/56/907458756.db2.gz	YXKNOEROWBRQCT-UHFFFAOYSA-N	-1	1	299.294	-0.869	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC(F)(F)CO)nc1	ZINC001434561543	910263407	/nfs/dbraw/zinc/26/34/07/910263407.db2.gz	BZBSPAXSPHWGOV-UHFFFAOYSA-N	-1	1	277.252	-0.141	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@H]1CCN(Cc2nc(=O)n(C)[n-]2)[C@@H]1C	ZINC001436471774	910446755	/nfs/dbraw/zinc/44/67/55/910446755.db2.gz	MZPLKCBKCSGELJ-BBBLOLIVSA-N	-1	1	292.343	-0.653	20	30		CBEDMM
C[C@H](CNC(=O)[C@@H](C)C#N)N(C)Cc1nc(=O)n(C)[n-]1	ZINC001440905519	911545918	/nfs/dbraw/zinc/54/59/18/911545918.db2.gz	BSHSFZLUEWARMG-DTWKUNHWSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC[C@@H]2CNC(=O)C2)o1	ZINC001464478777	914986976	/nfs/dbraw/zinc/98/69/76/914986976.db2.gz	UYTIAFULGGFKBD-QMMMGPOBSA-N	-1	1	283.309	-0.044	20	30		CBEDMM
C=CCn1cc(CNC(=O)c2cnncc2[O-])nn1	ZINC001469216035	915388867	/nfs/dbraw/zinc/38/88/67/915388867.db2.gz	NNSLRNBREZJACF-UHFFFAOYSA-N	-1	1	260.257	-0.110	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)nc1	ZINC001470933379	915537294	/nfs/dbraw/zinc/53/72/94/915537294.db2.gz	DINFMDBOSFBCAD-SNVBAGLBSA-N	-1	1	285.267	-0.320	20	30		CBEDMM
O=C(CCc1nn[n-]n1)N1CCC2(CC1)CC(=O)C=CO2	ZINC001472150028	915698261	/nfs/dbraw/zinc/69/82/61/915698261.db2.gz	CSMWNCCMYJBEKG-UHFFFAOYSA-N	-1	1	291.311	-0.003	20	30		CBEDMM
Cn1c(=O)[n-]c(-n2ccc([N+](=O)[O-])n2)c(C#N)c1=O	ZINC001472670742	915756635	/nfs/dbraw/zinc/75/66/35/915756635.db2.gz	LHWABIDLHGZODS-UHFFFAOYSA-N	-1	1	262.185	-0.961	20	30		CBEDMM
C#C[C@@H](CC)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001475258119	915920824	/nfs/dbraw/zinc/92/08/24/915920824.db2.gz	QIKKOLZKRIDISZ-ZETCQYMHSA-N	-1	1	271.298	-0.824	20	30		CBEDMM
C#C[C@H](CC)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC001475257529	915922965	/nfs/dbraw/zinc/92/29/65/915922965.db2.gz	IOMRMJIRSLADEJ-SSDOTTSWSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
C#C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O)C(C)C	ZINC001475247572	915924085	/nfs/dbraw/zinc/92/40/85/915924085.db2.gz	CSEGQOBCUTUGMG-QMMMGPOBSA-N	-1	1	285.325	-0.578	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC001475336023	915929192	/nfs/dbraw/zinc/92/91/92/915929192.db2.gz	GGURSEAUBPIKDC-ZETCQYMHSA-N	-1	1	271.254	-0.738	20	30		CBEDMM
CCN(CCNCc1n[nH]c(=O)[n-]1)C(=O)C#CC1CC1	ZINC001482924664	917339114	/nfs/dbraw/zinc/33/91/14/917339114.db2.gz	KBDWLNYYHWASNZ-UHFFFAOYSA-N	-1	1	277.328	-0.138	20	30		CBEDMM
C=C(Cl)CNC[C@H](C)NC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001483244850	917489804	/nfs/dbraw/zinc/48/98/04/917489804.db2.gz	GLNREAUTWGTCIW-LURJTMIESA-N	-1	1	287.707	-0.257	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@H](CO)CNC(=O)c1ncccc1[O-]	ZINC001487976520	918638810	/nfs/dbraw/zinc/63/88/10/918638810.db2.gz	HTAUFESFOOORAS-DTWKUNHWSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
O=C(C#CC1CC1)NC[C@@H](NCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001490662537	918955873	/nfs/dbraw/zinc/95/58/73/918955873.db2.gz	VBTBVIFSQOZMSZ-LLVKDONJSA-N	-1	1	289.339	-0.092	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)NC[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001491442686	919166616	/nfs/dbraw/zinc/16/66/16/919166616.db2.gz	UQVFPXVVIXDVHT-QPUJVOFHSA-N	-1	1	283.332	-0.568	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001491585113	919220051	/nfs/dbraw/zinc/22/00/51/919220051.db2.gz	LCHZPGKZMGCJLZ-BBBLOLIVSA-N	-1	1	295.343	-0.304	20	30		CBEDMM
C=C[C@](C)(CC)C(=O)NC[C@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001497047572	920226388	/nfs/dbraw/zinc/22/63/88/920226388.db2.gz	NLWXHAFOMKOYDU-NOZJJQNGSA-N	-1	1	297.359	-0.321	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@H](CNCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001498736689	920631901	/nfs/dbraw/zinc/63/19/01/920631901.db2.gz	SPOVVFHRPFQBKC-APPZFPTMSA-N	-1	1	278.316	-0.346	20	30		CBEDMM
C=CCCC(=O)NC[C@@H]1CCN1Cc1nc(=O)n(C)[n-]1	ZINC001498943076	920663788	/nfs/dbraw/zinc/66/37/88/920663788.db2.gz	FQONCUPJEQFFDC-JTQLQIEISA-N	-1	1	279.344	-0.235	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nnn[n-]2)n1CCOC	ZINC001514746928	922215901	/nfs/dbraw/zinc/21/59/01/922215901.db2.gz	FZCOBLBZPVSXLF-UHFFFAOYSA-N	-1	1	286.299	-0.823	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nn[n-]n2)n1CCOC	ZINC001514746928	922215918	/nfs/dbraw/zinc/21/59/18/922215918.db2.gz	FZCOBLBZPVSXLF-UHFFFAOYSA-N	-1	1	286.299	-0.823	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)CSc2n[nH]c(=O)[n-]2)CC1	ZINC001542887302	923277914	/nfs/dbraw/zinc/27/79/14/923277914.db2.gz	IMQMFNICZMKCQF-UHFFFAOYSA-N	-1	1	296.356	-0.293	20	30		CBEDMM
C=CCn1cc(C(=O)NC2(c3nn[n-]n3)CCC2)nn1	ZINC001558173344	924154793	/nfs/dbraw/zinc/15/47/93/924154793.db2.gz	LRXUMVRJBIWTQG-UHFFFAOYSA-N	-1	1	274.288	-0.214	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCNC(=O)C2CC2)o1	ZINC000286452782	352644713	/nfs/dbraw/zinc/64/47/13/352644713.db2.gz	ITESXHVMENYGCW-UHFFFAOYSA-N	-1	1	283.309	-0.044	20	30		CBEDMM
CCOC(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286804063	352649568	/nfs/dbraw/zinc/64/95/68/352649568.db2.gz	HTSDQBGFVKFOFT-UHFFFAOYSA-N	-1	1	258.255	-0.007	20	30		CBEDMM
C[C@H]1CCNC(=O)[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287234968	352653551	/nfs/dbraw/zinc/65/35/51/352653551.db2.gz	GNLSHAKLUMNTFK-OIBJUYFYSA-N	-1	1	283.309	-0.046	20	30		CBEDMM
COC[C@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287263015	352654508	/nfs/dbraw/zinc/65/45/08/352654508.db2.gz	HWHWPZPYZLETII-ZETCQYMHSA-N	-1	1	260.271	-0.563	20	30		CBEDMM
COC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)[C@@H](C)O	ZINC000287639006	352658378	/nfs/dbraw/zinc/65/83/78/352658378.db2.gz	BTOVNOLQIRSVIN-MUWHJKNJSA-N	-1	1	288.281	-0.648	20	30		CBEDMM
COC[C@@H](O)CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287810751	352660384	/nfs/dbraw/zinc/66/03/84/352660384.db2.gz	MHJXGXRYNQWKBD-QMMMGPOBSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
CO[C@H]1COC[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000289627244	352665333	/nfs/dbraw/zinc/66/53/33/352665333.db2.gz	RTOSXTQAKQOMJE-IUCAKERBSA-N	-1	1	272.282	-0.157	20	30		CBEDMM
Cn1cnc(C[N-]S(=O)(=O)c2cncc(C#N)c2)n1	ZINC000336817971	353059481	/nfs/dbraw/zinc/05/94/81/353059481.db2.gz	SOSIGTSTNFMXSS-UHFFFAOYSA-N	-1	1	278.297	-0.440	20	30		CBEDMM
C[C@@H](C(=O)Nc1ccncc1[O-])n1cnc(C#N)n1	ZINC000336921880	353065883	/nfs/dbraw/zinc/06/58/83/353065883.db2.gz	HPRQKQYSBUHQOT-ZETCQYMHSA-N	-1	1	258.241	-0.128	20	30		CBEDMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@H](C)C#N	ZINC000339414203	353134859	/nfs/dbraw/zinc/13/48/59/353134859.db2.gz	YXOZJWGCLRYVLZ-ZCFIWIBFSA-N	-1	1	272.286	-0.223	20	30		CBEDMM
COC[C@](C)([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000340891670	353191404	/nfs/dbraw/zinc/19/14/04/353191404.db2.gz	SNXSGHVNFUXMMY-JTQLQIEISA-N	-1	1	278.330	-0.212	20	30		CBEDMM
CN1C(=O)C[C@@H]([N-]S(=O)(=O)CC2(C#N)CCCC2)C1=O	ZINC000344811626	353305785	/nfs/dbraw/zinc/30/57/85/353305785.db2.gz	MMOYSQXPRFZPRU-SECBINFHSA-N	-1	1	299.352	-0.253	20	30		CBEDMM
CCOC(=O)[C@@H](CO)[N-]S(=O)(=O)CCCCC#N	ZINC000351975210	353477476	/nfs/dbraw/zinc/47/74/76/353477476.db2.gz	LYMVRNQSFPLDBL-SECBINFHSA-N	-1	1	278.330	-0.476	20	30		CBEDMM
CCOC(=O)[C@@H](CO)[N-]S(=O)(=O)CCCC#N	ZINC000351978016	353477557	/nfs/dbraw/zinc/47/75/57/353477557.db2.gz	ZFVLXBATJPHDTD-MRVPVSSYSA-N	-1	1	264.303	-0.866	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@H](CO)C(=O)OCC	ZINC000351959370	353477890	/nfs/dbraw/zinc/47/78/90/353477890.db2.gz	RALBNSQSOWEFOC-MRVPVSSYSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
C=C[C@H](CO)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000356830384	353599505	/nfs/dbraw/zinc/59/95/05/353599505.db2.gz	ZHQGAKISWDHCHJ-SSDOTTSWSA-N	-1	1	274.298	-0.536	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CCN(CC#N)CC2)cc(=O)[n-]1	ZINC000433987537	354253084	/nfs/dbraw/zinc/25/30/84/354253084.db2.gz	GOWPNTMRVMLEJG-UHFFFAOYSA-N	-1	1	290.327	-0.470	20	30		CBEDMM
COC[C@](C)(C#N)NC(=O)c1cc(=O)[n-]c(N(C)C)n1	ZINC000433687600	354253398	/nfs/dbraw/zinc/25/33/98/354253398.db2.gz	FNMKRJYCXMNAJC-LBPRGKRZSA-N	-1	1	279.300	-0.093	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@H](CO)C(=O)OCC	ZINC000489701579	354435564	/nfs/dbraw/zinc/43/55/64/354435564.db2.gz	KPBZDYBOLCMZDN-SECBINFHSA-N	-1	1	265.331	-0.204	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCCC(=O)NC(N)=O)c1	ZINC000589189353	355065659	/nfs/dbraw/zinc/06/56/59/355065659.db2.gz	NKVDNTONTVNCBY-UHFFFAOYSA-N	-1	1	276.252	-0.421	20	30		CBEDMM
CCOC(=O)[C@H](CO)NC(=O)c1cc([O-])cc(C#N)c1	ZINC000589204972	355066420	/nfs/dbraw/zinc/06/64/20/355066420.db2.gz	LIQAJFLABJVUAG-NSHDSACASA-N	-1	1	278.264	-0.082	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2C[C@@H](C(N)=O)C2)o1	ZINC000593638866	355213526	/nfs/dbraw/zinc/21/35/26/355213526.db2.gz	OFYNNQHCHAKEEB-KNVOCYPGSA-N	-1	1	269.282	-0.307	20	30		CBEDMM
CC1(C)CNC(=O)[C@@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000595350199	355282825	/nfs/dbraw/zinc/28/28/25/355282825.db2.gz	HZUQCEDZCHJYQB-VIFPVBQESA-N	-1	1	283.309	-0.046	20	30		CBEDMM
C[C@@H]1CN(Cc2nc(=O)n(C)[n-]2)C[C@H](C)N1CC#N	ZINC000602854514	355676882	/nfs/dbraw/zinc/67/68/82/355676882.db2.gz	PYLSCURDPVJCHG-AOOOYVTPSA-N	-1	1	264.333	-0.473	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCCS(N)(=O)=O)c1	ZINC000614296831	355949783	/nfs/dbraw/zinc/94/97/83/355949783.db2.gz	VFRUTFLHEGBMAU-UHFFFAOYSA-N	-1	1	269.282	-0.718	20	30		CBEDMM
C[C@@H](CC(N)=O)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344519126	217219256	/nfs/dbraw/zinc/21/92/56/217219256.db2.gz	SKSGBLAXBHWZSK-LURJTMIESA-N	-1	1	257.271	-0.307	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H](O)[C@@H]2CCOC2)o1	ZINC000344527110	217222875	/nfs/dbraw/zinc/22/28/75/217222875.db2.gz	ACBCNBWKSMJDHG-SCZZXKLOSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
Cn1nnc(C[N-]S(=O)(=O)c2ccccc2C#N)n1	ZINC000362981666	373470447	/nfs/dbraw/zinc/47/04/47/373470447.db2.gz	XSDYYNMYOULMFD-UHFFFAOYSA-N	-1	1	278.297	-0.440	20	30		CBEDMM
N#CCCn1ccc([N-]S(=O)(=O)N2CCOCC2)n1	ZINC000163700830	220218749	/nfs/dbraw/zinc/21/87/49/220218749.db2.gz	NENHDIKSUQEQRV-UHFFFAOYSA-N	-1	1	285.329	-0.214	20	30		CBEDMM
CCN(C[C@H](C)C#N)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000332482619	285050300	/nfs/dbraw/zinc/05/03/00/285050300.db2.gz	OSVHCFGTAWHWCP-MRVPVSSYSA-N	-1	1	285.316	-0.070	20	30		CBEDMM
COCC[C@H](NC(=O)c1ccc(C#N)c([O-])c1)C(N)=O	ZINC000442679106	208358917	/nfs/dbraw/zinc/35/89/17/208358917.db2.gz	NCRFJFRPWQHELF-JTQLQIEISA-N	-1	1	277.280	-0.116	20	30		CBEDMM
N#Cc1ccc(C(=O)NCC(=O)NCCO)cc1[O-]	ZINC000442680840	208359404	/nfs/dbraw/zinc/35/94/04/208359404.db2.gz	QQVXSNDWPZWNLJ-UHFFFAOYSA-N	-1	1	263.253	-0.898	20	30		CBEDMM
CN1C[C@H](NC(=O)c2ccc(C#N)c([O-])c2)C(=O)N1	ZINC000442809880	208366356	/nfs/dbraw/zinc/36/63/56/208366356.db2.gz	MECYQNDEQRFTBY-VIFPVBQESA-N	-1	1	260.253	-0.661	20	30		CBEDMM
COC(=O)[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@@H](C)O	ZINC000442806983	208366884	/nfs/dbraw/zinc/36/68/84/208366884.db2.gz	CMXRXXDGDXOLFY-HQJQHLMTSA-N	-1	1	278.264	-0.084	20	30		CBEDMM
COC(=O)[C@H](NC(=O)c1ccc(C#N)c([O-])c1)[C@H](C)O	ZINC000442806986	208367564	/nfs/dbraw/zinc/36/75/64/208367564.db2.gz	CMXRXXDGDXOLFY-WRWORJQWSA-N	-1	1	278.264	-0.084	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@]1(C(=O)OC)CCOC1	ZINC000280682830	220281401	/nfs/dbraw/zinc/28/14/01/220281401.db2.gz	ZODWCDWYADRIMM-SNVBAGLBSA-N	-1	1	263.315	-0.186	20	30		CBEDMM
C=CCN1CC[C@@H]([N@@H+]2CCC[C@@]3(C2)NC(=O)NC3=O)C1=O	ZINC000281210889	220281967	/nfs/dbraw/zinc/28/19/67/220281967.db2.gz	DDVSUGLJKHVRPW-YGRLFVJLSA-N	-1	1	292.339	-0.553	20	30		CBEDMM
N#CCCCS(=O)(=O)N1CCC[C@H](c2nc(=O)[n-][nH]2)C1	ZINC000288909985	220302970	/nfs/dbraw/zinc/30/29/70/220302970.db2.gz	KOVXEDMGLTZJGF-VIFPVBQESA-N	-1	1	299.356	-0.089	20	30		CBEDMM
C=CC[C@H](CO)[N-]S(=O)(=O)c1c(C)onc1N	ZINC000290031645	220306252	/nfs/dbraw/zinc/30/62/52/220306252.db2.gz	YZZYZKNQGOKNCZ-SSDOTTSWSA-N	-1	1	261.303	-0.219	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C)C#N)o1	ZINC000330670895	220361101	/nfs/dbraw/zinc/36/11/01/220361101.db2.gz	CCKFFXOFBPKWEV-LURJTMIESA-N	-1	1	257.271	-0.170	20	30		CBEDMM
COC(=O)[C@H]([N-]S(=O)(=O)CCCC#N)[C@@H](C)O	ZINC000344538357	533349213	/nfs/dbraw/zinc/34/92/13/533349213.db2.gz	BALYDDRQXPNIIZ-HTQZYQBOSA-N	-1	1	264.303	-0.868	20	30		CBEDMM
N#Cc1ccc(NCC(=O)NCc2nn[n-]n2)nc1	ZINC000613150450	409655841	/nfs/dbraw/zinc/65/58/41/409655841.db2.gz	LAZKDSDAYJACMZ-UHFFFAOYSA-N	-1	1	258.245	-0.805	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN[C@@H](C(=O)[O-])C(C)C	ZINC000035406752	172177669	/nfs/dbraw/zinc/17/76/69/172177669.db2.gz	NVLUXFPOALRRQQ-SECBINFHSA-N	-1	1	257.290	-0.303	20	30		CBEDMM
CC#CC[C@@H](CO)[N-]S(=O)(=O)c1c(C)onc1N	ZINC000645884541	419580256	/nfs/dbraw/zinc/58/02/56/419580256.db2.gz	IRYGTAUDFAAIJF-QMMMGPOBSA-N	-1	1	273.314	-0.382	20	30		CBEDMM
CC#CC[C@H](CO)[N-]S(=O)(=O)c1c(C)onc1N	ZINC000645884540	419581084	/nfs/dbraw/zinc/58/10/84/419581084.db2.gz	IRYGTAUDFAAIJF-MRVPVSSYSA-N	-1	1	273.314	-0.382	20	30		CBEDMM
N#Cc1c(N)n[nH]c1CCCNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000356161072	419878239	/nfs/dbraw/zinc/87/82/39/419878239.db2.gz	CSYCDASECUMLRL-UHFFFAOYSA-N	-1	1	299.298	-0.346	20	30		CBEDMM
C#CC[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-]	ZINC000490866726	332122211	/nfs/dbraw/zinc/12/22/11/332122211.db2.gz	SKYWIHPXKIARIF-UHFFFAOYSA-N	-1	1	258.259	-0.277	20	30		CBEDMM
C#CCN1CCC(C(=O)OCc2n[nH]c(=O)[n-]2)CC1	ZINC000490899076	332127192	/nfs/dbraw/zinc/12/71/92/332127192.db2.gz	NDUGPXRBXGSBNH-UHFFFAOYSA-N	-1	1	264.285	-0.101	20	30		CBEDMM
CC(N=NC1=NC(=O)C(=O)[N-]1)[C@H](C)NC(=O)OC(C)(C)C	ZINC000496491807	332551335	/nfs/dbraw/zinc/55/13/35/332551335.db2.gz	LVWNOBHMACLQBV-LURJTMIESA-N	-1	1	297.315	-0.123	20	30		CBEDMM
C[C@@H](C(=O)N1CCN(C(=O)[O-])C[C@@H]1C#N)N(C)C	ZINC000829782849	582900339	/nfs/dbraw/zinc/90/03/39/582900339.db2.gz	BLXZWFUEXREEAW-IUCAKERBSA-N	-1	1	254.290	-0.349	20	30		CBEDMM
C#Cc1ccc(C(=O)Nc2n[n-]c(S(C)(=O)=O)n2)nc1	ZINC000728965535	582145011	/nfs/dbraw/zinc/14/50/11/582145011.db2.gz	ULCDAVTUBPLXHM-UHFFFAOYSA-N	-1	1	291.292	-0.163	20	30		CBEDMM
C#Cc1ccc(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)nc1	ZINC000728965535	582145013	/nfs/dbraw/zinc/14/50/13/582145013.db2.gz	ULCDAVTUBPLXHM-UHFFFAOYSA-N	-1	1	291.292	-0.163	20	30		CBEDMM
C=CCCOCC(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000732090429	582156296	/nfs/dbraw/zinc/15/62/96/582156296.db2.gz	WGJLXJCBXZALGH-VIFPVBQESA-N	-1	1	267.289	-0.308	20	30		CBEDMM
CC[C@@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733145664	582161730	/nfs/dbraw/zinc/16/17/30/582161730.db2.gz	PSWVMFCOGTYHBH-QMMMGPOBSA-N	-1	1	250.258	-0.655	20	30		CBEDMM
CCN(CCC#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733367993	582162870	/nfs/dbraw/zinc/16/28/70/582162870.db2.gz	PZRHZNGDYNNFGY-UHFFFAOYSA-N	-1	1	264.285	-0.311	20	30		CBEDMM
C#CCNC(=O)COC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735382257	582181437	/nfs/dbraw/zinc/18/14/37/582181437.db2.gz	WSSBVBDSGJCZBX-UHFFFAOYSA-N	-1	1	286.251	-0.832	20	30		CBEDMM
C#CCNC(=O)COC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735382257	582181438	/nfs/dbraw/zinc/18/14/38/582181438.db2.gz	WSSBVBDSGJCZBX-UHFFFAOYSA-N	-1	1	286.251	-0.832	20	30		CBEDMM
C[C@H](CC#N)NS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735964412	582192408	/nfs/dbraw/zinc/19/24/08/582192408.db2.gz	ZMLNAEBOAYAMGO-SSDOTTSWSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
C[C@H](CC#N)NS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735964412	582192411	/nfs/dbraw/zinc/19/24/11/582192411.db2.gz	ZMLNAEBOAYAMGO-SSDOTTSWSA-N	-1	1	293.312	-0.158	20	30		CBEDMM
C#CCNC(=O)CN(CCC(=O)[O-])C[C@H]1CCCO1	ZINC000736080732	582195548	/nfs/dbraw/zinc/19/55/48/582195548.db2.gz	XDTAYYXWXFUETG-LLVKDONJSA-N	-1	1	268.313	-0.309	20	30		CBEDMM
C#CCN1CCC(C(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	ZINC000736079953	582195603	/nfs/dbraw/zinc/19/56/03/582195603.db2.gz	PFTOICYPEILZRP-LBPRGKRZSA-N	-1	1	280.324	-0.356	20	30		CBEDMM
CCOCCC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000736609509	582215312	/nfs/dbraw/zinc/21/53/12/582215312.db2.gz	BJCLQIQZAARUDT-UHFFFAOYSA-N	-1	1	276.260	-0.173	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1	ZINC000737508243	582240650	/nfs/dbraw/zinc/24/06/50/582240650.db2.gz	GJNLVDFJRLQGGS-IUCAKERBSA-N	-1	1	251.286	-0.189	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)C(F)(F)F)nc1-c1nn[nH]n1	ZINC000737705210	582247811	/nfs/dbraw/zinc/24/78/11/582247811.db2.gz	LPTDENGIKACOAI-UHFFFAOYSA-N	-1	1	272.150	-0.038	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C#N)COC)co1	ZINC000751470622	582293021	/nfs/dbraw/zinc/29/30/21/582293021.db2.gz	RGLKJQLUUTYVSN-QMMMGPOBSA-N	-1	1	288.281	-0.117	20	30		CBEDMM
C#CCN(CC#C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000752151836	582294603	/nfs/dbraw/zinc/29/46/03/582294603.db2.gz	UQMMCQNKWUPFIS-UHFFFAOYSA-N	-1	1	259.265	-0.978	20	30		CBEDMM
Cc1[nH]cnc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000755704362	582302219	/nfs/dbraw/zinc/30/22/19/582302219.db2.gz	SADRAGKHOGJGGB-UHFFFAOYSA-N	-1	1	258.245	-0.090	20	30		CBEDMM
C#CCCCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000758639729	582308654	/nfs/dbraw/zinc/30/86/54/582308654.db2.gz	RCXXGVKGFUCBIS-UHFFFAOYSA-N	-1	1	263.297	-0.154	20	30		CBEDMM
C#CCCc1noc(C[N-]S(=O)(=O)c2cnn(C)c2)n1	ZINC000762016700	582316497	/nfs/dbraw/zinc/31/64/97/582316497.db2.gz	UMVLEPXCWQUCEU-UHFFFAOYSA-N	-1	1	295.324	-0.153	20	30		CBEDMM
O=C(C#Cc1ccc2c(c1)OCO2)NCc1nn[n-]n1	ZINC000762215447	582317054	/nfs/dbraw/zinc/31/70/54/582317054.db2.gz	YMORQRXWVYMEEN-UHFFFAOYSA-N	-1	1	271.236	-0.404	20	30		CBEDMM
CC[C@H](CC#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000762720149	582318099	/nfs/dbraw/zinc/31/80/99/582318099.db2.gz	YEWJSLXREWEFRK-SECBINFHSA-N	-1	1	264.285	-0.265	20	30		CBEDMM
CCOC(=O)[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@H](C)C1	ZINC000765595476	582328436	/nfs/dbraw/zinc/32/84/36/582328436.db2.gz	LKJZRPJOGWRKHP-SFYZADRCSA-N	-1	1	294.311	-0.056	20	30		CBEDMM
CC1(C)C(N=NC2=NC(=O)C(=O)[N-]2)[C@H]2CCCO[C@@H]21	ZINC000765595522	582328449	/nfs/dbraw/zinc/32/84/49/582328449.db2.gz	MKEUDZFQCVYJAE-SVRRBLITSA-N	-1	1	264.285	-0.221	20	30		CBEDMM
CCOC(=O)[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H](C)C1	ZINC000765595475	582328453	/nfs/dbraw/zinc/32/84/53/582328453.db2.gz	LKJZRPJOGWRKHP-JGVFFNPUSA-N	-1	1	294.311	-0.056	20	30		CBEDMM
CO[C@]1(C)CC(N=NC2=NC(=O)C(=O)[N-]2)C1(C)C	ZINC000765595836	582328526	/nfs/dbraw/zinc/32/85/26/582328526.db2.gz	PTQUCXOMZQWKFN-LLVKDONJSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
C=CC[C@H](CO)CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000775569179	582352864	/nfs/dbraw/zinc/35/28/64/582352864.db2.gz	UTHRMEPOIWEQQI-JTQLQIEISA-N	-1	1	281.312	-0.773	20	30		CBEDMM
CC(C)[C@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)CCO1	ZINC000776775419	582355886	/nfs/dbraw/zinc/35/58/86/582355886.db2.gz	IQKFXJIKBNOCOE-MRVPVSSYSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
C#CCOCC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000784458066	582374152	/nfs/dbraw/zinc/37/41/52/582374152.db2.gz	WFMAGCIQKXXHML-UHFFFAOYSA-N	-1	1	285.281	-0.082	20	30		CBEDMM
C#C[C@@H](CCC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000791741959	582393999	/nfs/dbraw/zinc/39/39/99/582393999.db2.gz	AGSQLVPRYQUUQN-JTQLQIEISA-N	-1	1	263.297	-0.155	20	30		CBEDMM
CCC(Cn1cncn1)N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC000794507246	582405628	/nfs/dbraw/zinc/40/56/28/582405628.db2.gz	GAQKGTUTIVVMIT-UHFFFAOYSA-N	-1	1	287.287	-0.098	20	30		CBEDMM
C[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H](n2cncn2)C1	ZINC000794526709	582405731	/nfs/dbraw/zinc/40/57/31/582405731.db2.gz	UXNBBFKVPVWZMW-APPZFPTMSA-N	-1	1	289.299	-0.403	20	30		CBEDMM
COCC[C@@H]1CCCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000799884977	582421041	/nfs/dbraw/zinc/42/10/41/582421041.db2.gz	NLESQDBEEUVZBM-ZETCQYMHSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
C=C(C)CNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000806985649	582438243	/nfs/dbraw/zinc/43/82/43/582438243.db2.gz	NACCXSJDAITPMZ-UHFFFAOYSA-N	-1	1	273.296	-0.027	20	30		CBEDMM
CCO[C@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)[C@H]1SC	ZINC000807979248	582440802	/nfs/dbraw/zinc/44/08/02/582440802.db2.gz	DLGAUVIVCOMCLZ-NKWVEPMBSA-N	-1	1	270.314	-0.515	20	30		CBEDMM
CC#CCS(=O)(=O)[N-]C(=O)CCCCc1cn[nH]n1	ZINC000810771170	582449287	/nfs/dbraw/zinc/44/92/87/582449287.db2.gz	SRYDNMDWNOFRKO-UHFFFAOYSA-N	-1	1	284.341	-0.013	20	30		CBEDMM
C#CCONC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000812781685	582452854	/nfs/dbraw/zinc/45/28/54/582452854.db2.gz	BSSWEYCNWCXGPI-UHFFFAOYSA-N	-1	1	258.255	-0.518	20	30		CBEDMM
C#CCO[N-]C(=O)CCc1ccc(S(N)(=O)=O)cc1	ZINC000812784270	582452899	/nfs/dbraw/zinc/45/28/99/582452899.db2.gz	FVTHRLDCTGZRPG-UHFFFAOYSA-N	-1	1	282.321	-0.052	20	30		CBEDMM
CN(C)c1ncc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)cn1	ZINC000814843495	582458522	/nfs/dbraw/zinc/45/85/22/582458522.db2.gz	XAIBUZRAAUJFLE-UHFFFAOYSA-N	-1	1	299.298	-0.266	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000816674742	582479099	/nfs/dbraw/zinc/47/90/99/582479099.db2.gz	JFPIOWZWFLWNCO-QMMMGPOBSA-N	-1	1	265.225	-0.191	20	30		CBEDMM
C[C@H]1CN(c2nccnc2C#N)CCN1CC(=O)[O-]	ZINC000818113262	582501057	/nfs/dbraw/zinc/50/10/57/582501057.db2.gz	NTSKHWUCBOZKRL-VIFPVBQESA-N	-1	1	261.285	-0.057	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1CNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000819607248	582537301	/nfs/dbraw/zinc/53/73/01/582537301.db2.gz	ZZXPTUVUIIXEJI-QWRGUYRKSA-N	-1	1	293.323	-0.366	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@@H](C(=O)[O-])C(C)C)CC1	ZINC000819700753	582538401	/nfs/dbraw/zinc/53/84/01/582538401.db2.gz	GXPZKUIJLGLFCZ-CYBMUJFWSA-N	-1	1	281.356	-0.537	20	30		CBEDMM
C=C(Cl)CNC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819722492	582539029	/nfs/dbraw/zinc/53/90/29/582539029.db2.gz	KHUXMFNBSBREHS-UHFFFAOYSA-N	-1	1	268.668	-0.673	20	30		CBEDMM
C=CC[C@H](C)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819729510	582539886	/nfs/dbraw/zinc/53/98/86/582539886.db2.gz	IDAZTXSJWMTRTI-ZETCQYMHSA-N	-1	1	262.277	-0.461	20	30		CBEDMM
C=CCN(C(=O)Cn1cnc(-c2nn[n-]n2)n1)C(C)C	ZINC000819739785	582540163	/nfs/dbraw/zinc/54/01/63/582540163.db2.gz	HKGUACRJOZUNFQ-UHFFFAOYSA-N	-1	1	276.304	-0.119	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)CCOCC1CC1)C(=O)OC	ZINC000819884325	582544848	/nfs/dbraw/zinc/54/48/48/582544848.db2.gz	LIFAXRHHSIFUTN-LLVKDONJSA-N	-1	1	289.353	-0.103	20	30		CBEDMM
CC(C)C[C@@H](C#N)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000820050695	582549246	/nfs/dbraw/zinc/54/92/46/582549246.db2.gz	FALTVAPTNOEDJP-QMMMGPOBSA-N	-1	1	289.303	-0.487	20	30		CBEDMM
COC(=O)/C(C)=C/Cn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000821639227	582614178	/nfs/dbraw/zinc/61/41/78/582614178.db2.gz	SMCJNKWAEQMBLM-ZZXKWVIFSA-N	-1	1	288.271	-0.364	20	30		CBEDMM
Cc1n[nH]cc1C(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000822015071	582625319	/nfs/dbraw/zinc/62/53/19/582625319.db2.gz	BTDASZXJQQSLSJ-UHFFFAOYSA-N	-1	1	284.243	-0.255	20	30		CBEDMM
C#CC(=O)N1CCN(c2nccnc2-c2nnn[n-]2)C[C@@H]1C	ZINC000823838348	582681342	/nfs/dbraw/zinc/68/13/42/582681342.db2.gz	ONAOCVDLZJUJNA-VIFPVBQESA-N	-1	1	298.310	-0.673	20	30		CBEDMM
C#CC(=O)N1CCN(c2nccnc2-c2nn[n-]n2)C[C@@H]1C	ZINC000823838348	582681344	/nfs/dbraw/zinc/68/13/44/582681344.db2.gz	ONAOCVDLZJUJNA-VIFPVBQESA-N	-1	1	298.310	-0.673	20	30		CBEDMM
C#CCCCn1c(=O)c(-c2nn[n-]n2)cn(C)c1=O	ZINC000823841899	582681391	/nfs/dbraw/zinc/68/13/91/582681391.db2.gz	UPAZHTLGXYEGEP-UHFFFAOYSA-N	-1	1	260.257	-0.860	20	30		CBEDMM
C#CCCNC(=O)Cc1noc(C)c1-c1nnn[n-]1	ZINC000823844634	582681589	/nfs/dbraw/zinc/68/15/89/582681589.db2.gz	DWCICYTZBJSGAK-UHFFFAOYSA-N	-1	1	260.257	-0.155	20	30		CBEDMM
C#CCCNC(=O)Cc1noc(C)c1-c1nn[n-]n1	ZINC000823844634	582681591	/nfs/dbraw/zinc/68/15/91/582681591.db2.gz	DWCICYTZBJSGAK-UHFFFAOYSA-N	-1	1	260.257	-0.155	20	30		CBEDMM
C#CCCCn1c(=O)c(-c2nn[n-]n2)cn(CC)c1=O	ZINC000823846015	582681666	/nfs/dbraw/zinc/68/16/66/582681666.db2.gz	XKVMAIVPMIDWOJ-UHFFFAOYSA-N	-1	1	274.284	-0.377	20	30		CBEDMM
C#CCOCCC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000823856676	582681832	/nfs/dbraw/zinc/68/18/32/582681832.db2.gz	VZYFWFRIEXLPNC-UHFFFAOYSA-N	-1	1	286.255	-0.560	20	30		CBEDMM
C=CCCOCCNC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000823899132	582682145	/nfs/dbraw/zinc/68/21/45/582682145.db2.gz	MWALLPRFXZQQLZ-UHFFFAOYSA-N	-1	1	292.303	-0.833	20	30		CBEDMM
CC(C)CNC(=O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000824267139	582691738	/nfs/dbraw/zinc/69/17/38/582691738.db2.gz	ZEKNFIBAIZJWFM-UHFFFAOYSA-N	-1	1	274.288	-0.293	20	30		CBEDMM
C[C@H]1OCC[C@H]1C(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000825019311	582720322	/nfs/dbraw/zinc/72/03/22/582720322.db2.gz	DBLYKLKAIJQIGC-PHDIDXHHSA-N	-1	1	288.271	-0.175	20	30		CBEDMM
C#CCO[N-]C(=O)[C@@H]1CCC(=O)N(c2cnn(C)c2)C1	ZINC000825137256	582726216	/nfs/dbraw/zinc/72/62/16/582726216.db2.gz	KXFUXTOPGBDJBQ-SNVBAGLBSA-N	-1	1	276.296	-0.156	20	30		CBEDMM
C#CCN1CCC(C(=O)N2CCOC[C@@H]2C(=O)[O-])CC1	ZINC000825614335	582742133	/nfs/dbraw/zinc/74/21/33/582742133.db2.gz	LXBUEMMBIVDLGF-GFCCVEGCSA-N	-1	1	280.324	-0.356	20	30		CBEDMM
C#CCN1CCN(C(=O)CNC(C)(C)C(=O)[O-])CC1	ZINC000825618993	582742655	/nfs/dbraw/zinc/74/26/55/582742655.db2.gz	JDEXWXZGPQGBSL-UHFFFAOYSA-N	-1	1	267.329	-0.783	20	30		CBEDMM
CN(C(=O)Cn1cnc(-c2nn[n-]n2)c1C#N)C1CC1	ZINC000825820645	582747992	/nfs/dbraw/zinc/74/79/92/582747992.db2.gz	NSKNLBSYYVKWBZ-UHFFFAOYSA-N	-1	1	272.272	-0.444	20	30		CBEDMM
CN(CC#N)CCCc1[nH]nc(N)c1-c1nnn[n-]1	ZINC000825887496	582749876	/nfs/dbraw/zinc/74/98/76/582749876.db2.gz	HHPHDVPITGMFNS-UHFFFAOYSA-N	-1	1	261.293	-0.440	20	30		CBEDMM
CN(CC#N)CCCc1[nH]nc(N)c1-c1nn[n-]n1	ZINC000825887496	582749879	/nfs/dbraw/zinc/74/98/79/582749879.db2.gz	HHPHDVPITGMFNS-UHFFFAOYSA-N	-1	1	261.293	-0.440	20	30		CBEDMM
COC[C@H](C#N)OC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000826148026	582761938	/nfs/dbraw/zinc/76/19/38/582761938.db2.gz	VPOWIAHFCFRDSV-QMMMGPOBSA-N	-1	1	274.240	-0.043	20	30		CBEDMM
COC[C@H](C#N)OC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000826148026	582761940	/nfs/dbraw/zinc/76/19/40/582761940.db2.gz	VPOWIAHFCFRDSV-QMMMGPOBSA-N	-1	1	274.240	-0.043	20	30		CBEDMM
N#CCN1CCN(c2cccc(-c3nnn[n-]3)n2)CC1	ZINC000826381910	582769772	/nfs/dbraw/zinc/76/97/72/582769772.db2.gz	FJVUPQSGGNIGKA-UHFFFAOYSA-N	-1	1	270.300	-0.093	20	30		CBEDMM
N#CCN1CCN(c2cccc(-c3nn[n-]n3)n2)CC1	ZINC000826381910	582769773	/nfs/dbraw/zinc/76/97/73/582769773.db2.gz	FJVUPQSGGNIGKA-UHFFFAOYSA-N	-1	1	270.300	-0.093	20	30		CBEDMM
N#Cc1ncn(CC(=O)NC2CCCC2)c1-c1nn[n-]n1	ZINC000826388207	582770146	/nfs/dbraw/zinc/77/01/46/582770146.db2.gz	MZGKEQLIJWCNCX-UHFFFAOYSA-N	-1	1	286.299	-0.006	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)C2CC(=O)C2)nc1-c1nn[nH]n1	ZINC000826382792	582770354	/nfs/dbraw/zinc/77/03/54/582770354.db2.gz	VGNCUQRKRNSOGI-UHFFFAOYSA-N	-1	1	272.228	-0.621	20	30		CBEDMM
N#Cc1ncn(CC(=O)NCC2CC2)c1-c1nn[n-]n1	ZINC000826388072	582770442	/nfs/dbraw/zinc/77/04/42/582770442.db2.gz	HHNMDMCFHLTHFB-UHFFFAOYSA-N	-1	1	272.272	-0.539	20	30		CBEDMM
C[C@@H]1CC(=NC([O-])=C2CCN=C3C2=NNN3C)NO1	ZINC000831398400	582979668	/nfs/dbraw/zinc/97/96/68/582979668.db2.gz	BNOZRQZKSGBMNF-RNFRBKRXSA-N	-1	1	264.289	-0.551	20	30		CBEDMM
C#CCN(CC(=O)NCc1nn[n-]n1)C(=O)OC(C)(C)C	ZINC000832222797	583018907	/nfs/dbraw/zinc/01/89/07/583018907.db2.gz	UZTBGBQZHXDLFY-UHFFFAOYSA-N	-1	1	294.315	-0.314	20	30		CBEDMM
C#CCOCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000833363822	583063896	/nfs/dbraw/zinc/06/38/96/583063896.db2.gz	ARPKTOCWFYMVQT-JTQLQIEISA-N	-1	1	265.269	-0.439	20	30		CBEDMM
C#CCNC(=O)[C@H](C)N1CCC(O)(C(=O)[O-])CC1	ZINC000833365584	583064246	/nfs/dbraw/zinc/06/42/46/583064246.db2.gz	NGUDFBJJOUFYFU-VIFPVBQESA-N	-1	1	254.286	-0.964	20	30		CBEDMM
C=CCNC(=O)[C@H](C)N1CCC(O)(C(=O)[O-])CC1	ZINC000833377230	583065148	/nfs/dbraw/zinc/06/51/48/583065148.db2.gz	SCOQLAGXUPXQAR-VIFPVBQESA-N	-1	1	256.302	-0.411	20	30		CBEDMM
CN(CC(=O)N(CC#N)CC(=O)[O-])[C@H]1CCSC1	ZINC000833691541	583079761	/nfs/dbraw/zinc/07/97/61/583079761.db2.gz	OWPSHBPGNZHXMD-VIFPVBQESA-N	-1	1	271.342	-0.140	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)c1c[nH]nc1Cl)C(=O)OC	ZINC000841539321	583171418	/nfs/dbraw/zinc/17/14/18/583171418.db2.gz	IPEUIRXZNQXSLU-LURJTMIESA-N	-1	1	291.716	-0.094	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2[N+](=O)[O-])CCC1	ZINC000842338249	583183268	/nfs/dbraw/zinc/18/32/68/583183268.db2.gz	JXONGJWGCKZHAC-HTQZYQBOSA-N	-1	1	287.297	-0.209	20	30		CBEDMM
C=C[C@H](C)ONC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000846550229	583375941	/nfs/dbraw/zinc/37/59/41/583375941.db2.gz	LRTUNFZHLMLRMY-QMMMGPOBSA-N	-1	1	253.258	-0.451	20	30		CBEDMM
CS(=O)(=O)N(C1CC1)n1ccc(C=N[O-])nc1=O	ZINC000857243576	583668621	/nfs/dbraw/zinc/66/86/21/583668621.db2.gz	PAIHQYNAIOVJNB-UHFFFAOYSA-N	-1	1	272.286	-0.889	20	30		CBEDMM
C#CCO[C@H](C)C(=O)Nc1nc2nc(CC)cc(=O)n2[n-]1	ZINC000857683641	583681672	/nfs/dbraw/zinc/68/16/72/583681672.db2.gz	FXJGOFCVALLUNI-MRVPVSSYSA-N	-1	1	289.295	-0.043	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@@H]1CCOC[C@H]1C)C(=O)OC	ZINC000882250495	584311812	/nfs/dbraw/zinc/31/18/12/584311812.db2.gz	CLXQBFFZMYBDMY-OUAUKWLOSA-N	-1	1	289.353	-0.104	20	30		CBEDMM
C#CCN1CCC[C@H]([N-]S(=O)(=O)N=S(C)(C)=O)C1	ZINC000885508538	584416503	/nfs/dbraw/zinc/41/65/03/584416503.db2.gz	HSUDWUHULZDMDN-JTQLQIEISA-N	-1	1	293.414	-0.354	20	30		CBEDMM
C#C[C@@H]1CCCCN1C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000890649318	584557922	/nfs/dbraw/zinc/55/79/22/584557922.db2.gz	CEGIAFGHEGFMSE-LLVKDONJSA-N	-1	1	275.308	-0.059	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)CCc1ccccc1	ZINC000901024290	584839292	/nfs/dbraw/zinc/83/92/92/584839292.db2.gz	QNBXILXMTLTXBQ-UHFFFAOYSA-N	-1	1	280.349	-0.102	20	30		CBEDMM
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CC1	ZINC000901058423	584844057	/nfs/dbraw/zinc/84/40/57/584844057.db2.gz	AJNPSLRBCIFXOZ-QMMMGPOBSA-N	-1	1	260.315	-0.861	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-]C1(CS(C)(=O)=O)COC1	ZINC000903175126	584889350	/nfs/dbraw/zinc/88/93/50/584889350.db2.gz	NBDHRODKHVZGIR-UHFFFAOYSA-N	-1	1	297.398	-0.314	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)CSCC(=O)[O-])CC1	ZINC000739724091	597101179	/nfs/dbraw/zinc/10/11/79/597101179.db2.gz	HDTZKHYEKYNVPZ-UHFFFAOYSA-N	-1	1	271.342	-0.092	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN[C@@](C)(CC)C(=O)[O-]	ZINC000094228873	600563374	/nfs/dbraw/zinc/56/33/74/600563374.db2.gz	JYSQLYLDFCOTAD-NSHDSACASA-N	-1	1	257.290	-0.159	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)COCCNC(=O)[O-])CC1	ZINC000739725756	602666569	/nfs/dbraw/zinc/66/65/69/602666569.db2.gz	PEAIATXYSGEKEX-UHFFFAOYSA-N	-1	1	284.316	-0.625	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CC[C@@H](NC(=O)[O-])C1	ZINC000738461252	604471450	/nfs/dbraw/zinc/47/14/50/604471450.db2.gz	PZAFNODUNWKSER-MNOVXSKESA-N	-1	1	265.313	-0.048	20	30		CBEDMM
C#CCN1CC[C@H](C)[C@@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC000968593513	613247709	/nfs/dbraw/zinc/24/77/09/613247709.db2.gz	WQJDGRANXLZCDZ-UWVGGRQHSA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C#CCN1C[C@@H](O)[C@@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC000957974896	613287767	/nfs/dbraw/zinc/28/77/67/613287767.db2.gz	KCIJVCJUQRWPME-VHSXEESVSA-N	-1	1	278.312	-0.921	20	30		CBEDMM
C#CCN1C[C@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C(C)(C)C1	ZINC000977517889	613298191	/nfs/dbraw/zinc/29/81/91/613298191.db2.gz	ZAMKNTPRVUGQDC-VIFPVBQESA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C#CCN1C[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C(C)(C)C1	ZINC000974779831	613301594	/nfs/dbraw/zinc/30/15/94/613301594.db2.gz	QZWRZSOJUCMMOQ-QMMMGPOBSA-N	-1	1	291.311	-0.644	20	30		CBEDMM
CC#CCN1CC([C@@H](C)NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000970059284	613535392	/nfs/dbraw/zinc/53/53/92/613535392.db2.gz	NBBRRKAQDLWBFI-MRVPVSSYSA-N	-1	1	291.311	-0.644	20	30		CBEDMM
C#CC[C@H](CO)[N-]S(=O)(=O)c1ncn(C)c1Cl	ZINC000717762157	656230212	/nfs/dbraw/zinc/23/02/12/656230212.db2.gz	ALGMYLPPKBYXSP-SSDOTTSWSA-N	-1	1	277.733	-0.264	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@H](CC(=O)OC)C(=O)OC	ZINC000288997667	656137385	/nfs/dbraw/zinc/13/73/85/656137385.db2.gz	YZGMNXNHXYGAIN-MRVPVSSYSA-N	-1	1	277.298	-0.966	20	30		CBEDMM
CCO[C@@H]1CCCC(N=NC2=NC(=O)C(=O)[N-]2)C1	ZINC000905456517	656358217	/nfs/dbraw/zinc/35/82/17/656358217.db2.gz	IGVLSUPGIWAIRY-MRVPVSSYSA-N	-1	1	252.274	-0.077	20	30		CBEDMM
C=CCN1CC[C@H](NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001015486838	657445973	/nfs/dbraw/zinc/44/59/73/657445973.db2.gz	IDIYEDUPBTUTDJ-VIFPVBQESA-N	-1	1	278.312	-0.524	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC000913499635	657479074	/nfs/dbraw/zinc/47/90/74/657479074.db2.gz	XRBREFRPWRPJAJ-IUCAKERBSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC000913499292	657479244	/nfs/dbraw/zinc/47/92/44/657479244.db2.gz	VBHSJVNBEFUZGY-UTLUCORTSA-N	-1	1	279.300	-0.309	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC000913499636	657479836	/nfs/dbraw/zinc/47/98/36/657479836.db2.gz	XRBREFRPWRPJAJ-RKDXNWHRSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCC(c2nn[n-]n2)CC1	ZINC000913746114	657600911	/nfs/dbraw/zinc/60/09/11/657600911.db2.gz	KEPCVYLEDGVVFN-NSHDSACASA-N	-1	1	251.290	-0.157	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@@H]1CCN(CC#N)C1	ZINC001015989711	657625066	/nfs/dbraw/zinc/62/50/66/657625066.db2.gz	XAHQGQLYSGDUBW-SSDOTTSWSA-N	-1	1	293.283	-0.776	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC(NC(=O)c2ncccc2[O-])C1	ZINC000990969845	659807492	/nfs/dbraw/zinc/80/74/92/659807492.db2.gz	QALQJGNBXIOAEQ-MRVPVSSYSA-N	-1	1	274.280	-0.113	20	30		CBEDMM
CC#CCN1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001083423966	806315752	/nfs/dbraw/zinc/31/57/52/806315752.db2.gz	VSEOSLISWQZWEZ-PWSUYJOCSA-N	-1	1	275.308	-0.415	20	30		CBEDMM
C=CCN1CC[C@@H]2CN(C(=O)c3n[nH]c(=O)[n-]c3=O)[C@@H]2C1	ZINC001084487162	806519414	/nfs/dbraw/zinc/51/94/14/806519414.db2.gz	ACQNWZLOHZQFEX-RKDXNWHRSA-N	-1	1	291.311	-0.385	20	30		CBEDMM
C=C1CC(C)(C(=O)NC2CN(Cc3nc(=O)n(C)[n-]3)C2)C1	ZINC001030917168	799408533	/nfs/dbraw/zinc/40/85/33/799408533.db2.gz	WGCZXHXCYBIEOI-UHFFFAOYSA-N	-1	1	291.355	-0.235	20	30		CBEDMM
CC#CCN1CC[C@@H](N(C)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033239470	799729816	/nfs/dbraw/zinc/72/98/16/799729816.db2.gz	XMRSIMAQPKFEDF-SECBINFHSA-N	-1	1	291.311	-0.548	20	30		CBEDMM
C#CCN1CCCC[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001034292923	799829824	/nfs/dbraw/zinc/82/98/24/799829824.db2.gz	UDTQTKMIKZBWLD-SECBINFHSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
C=C(C)CN1CC[C@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001038459432	800116119	/nfs/dbraw/zinc/11/61/19/800116119.db2.gz	PUSABFSSNUPEJE-QMMMGPOBSA-N	-1	1	279.300	-0.337	20	30		CBEDMM
C#CCCN1CC[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001038465627	800116342	/nfs/dbraw/zinc/11/63/42/800116342.db2.gz	NBBCOFMBGOTWGD-MRVPVSSYSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C#CCN1CC[C@@H]1CNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001038916796	801265809	/nfs/dbraw/zinc/26/58/09/801265809.db2.gz	IXHBCASEMXRFSP-MRVPVSSYSA-N	-1	1	292.295	-0.666	20	30		CBEDMM
C#CCN1CC[C@H]1CNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001038916797	801266669	/nfs/dbraw/zinc/26/66/69/801266669.db2.gz	IXHBCASEMXRFSP-QMMMGPOBSA-N	-1	1	292.295	-0.666	20	30		CBEDMM
CC#CCN1CC[C@@](C)(NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001046454689	801764882	/nfs/dbraw/zinc/76/48/82/801764882.db2.gz	PXWMLFYQHQKQFB-CYBMUJFWSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
N#CCN1CC2(C1)C[C@H](NC(=O)c1ncccc1[O-])CO2	ZINC001053784801	802292693	/nfs/dbraw/zinc/29/26/93/802292693.db2.gz	YDEGOPFQBUXTDX-JTQLQIEISA-N	-1	1	288.307	-0.116	20	30		CBEDMM
C#CCNC(=O)C1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001321776249	803812377	/nfs/dbraw/zinc/81/23/77/803812377.db2.gz	XASWDGRYPWCYIZ-UHFFFAOYSA-N	-1	1	277.328	-0.930	20	30		CBEDMM
C[C@H](C#N)CNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001323676476	804055904	/nfs/dbraw/zinc/05/59/04/804055904.db2.gz	ZJUDYRFRALFSJU-MRVPVSSYSA-N	-1	1	286.295	-0.444	20	30		CBEDMM
Cn1[n-]c(COC(=O)c2cccc(C#N)n2)nc1=O	ZINC001324197581	804118551	/nfs/dbraw/zinc/11/85/51/804118551.db2.gz	BGJMURITKHILBO-UHFFFAOYSA-N	-1	1	259.225	-0.268	20	30		CBEDMM
CS(=O)(=O)c1n[n-]c(NC(=O)CCCC#N)n1	ZINC001324691072	804187806	/nfs/dbraw/zinc/18/78/06/804187806.db2.gz	UZGKIBYXLNSMIE-UHFFFAOYSA-N	-1	1	257.275	-0.159	20	30		CBEDMM
CS(=O)(=O)c1nnc(NC(=O)CCCC#N)[n-]1	ZINC001324691072	804187809	/nfs/dbraw/zinc/18/78/09/804187809.db2.gz	UZGKIBYXLNSMIE-UHFFFAOYSA-N	-1	1	257.275	-0.159	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1c[nH]c2ncncc12	ZINC001152898555	815140626	/nfs/dbraw/zinc/14/06/26/815140626.db2.gz	YVOWHSPUMVDILV-UHFFFAOYSA-N	-1	1	288.227	-0.268	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnn2c1CCC2	ZINC001154049466	815196558	/nfs/dbraw/zinc/19/65/58/815196558.db2.gz	DNTAHBDWSPKSCG-UHFFFAOYSA-N	-1	1	277.244	-0.349	20	30		CBEDMM
N#Cc1ccc2c(c1)n[nH]c2C(=O)NCc1nn[n-]n1	ZINC001156889383	815387183	/nfs/dbraw/zinc/38/71/83/815387183.db2.gz	SADIUSSQPOZOKR-UHFFFAOYSA-N	-1	1	268.240	-0.122	20	30		CBEDMM
C=CCCC(=O)N1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001112687940	811582383	/nfs/dbraw/zinc/58/23/83/811582383.db2.gz	ZDLCZVUUGLZRBX-UHFFFAOYSA-N	-1	1	279.344	-0.281	20	30		CBEDMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N[C@H](C#N)CO	ZINC001157971945	815492763	/nfs/dbraw/zinc/49/27/63/815492763.db2.gz	WFKOUKUMMKHDOT-RXMQYKEDSA-N	-1	1	254.271	-0.606	20	30		CBEDMM
CC#CCS(=O)(=O)[N-]C(=O)CCc1nc[nH]n1	ZINC001116851540	812323356	/nfs/dbraw/zinc/32/33/56/812323356.db2.gz	JGYRUPUQPXVTEJ-UHFFFAOYSA-N	-1	1	256.287	-0.793	20	30		CBEDMM
CCOCCS(=O)(=O)[N-][C@@H](CS)C(=O)OC	ZINC001187294243	822262499	/nfs/dbraw/zinc/26/24/99/822262499.db2.gz	JDGCHOXLDTWEQI-ZETCQYMHSA-N	-1	1	271.360	-0.586	20	30		CBEDMM
C#C[C@H](NC(=O)CCc1nn[n-]n1)C1CCOCC1	ZINC001118978618	812681915	/nfs/dbraw/zinc/68/19/15/812681915.db2.gz	UIGWZRSTWKDEJB-JTQLQIEISA-N	-1	1	263.301	-0.323	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1C[C@H]2[C@H](C(=O)[O-])[C@H]2C1	ZINC001119648800	812852735	/nfs/dbraw/zinc/85/27/35/812852735.db2.gz	CGRQFVMBXWMOQN-WHOHXGKFSA-N	-1	1	262.309	-0.127	20	30		CBEDMM
C#C[C@@H]1CCCCN1c1nnc(-c2nnn[n-]2)n1C	ZINC001121360498	813064293	/nfs/dbraw/zinc/06/42/93/813064293.db2.gz	YWNOHDITHAUVOQ-MRVPVSSYSA-N	-1	1	258.289	-0.013	20	30		CBEDMM
C#C[C@@H]1CCCCN1c1nnc(-c2nn[n-]n2)n1C	ZINC001121360498	813064297	/nfs/dbraw/zinc/06/42/97/813064297.db2.gz	YWNOHDITHAUVOQ-MRVPVSSYSA-N	-1	1	258.289	-0.013	20	30		CBEDMM
C#CCN(C)c1nnc(Cc2nnn[n-]2)n1CC=C	ZINC001121520944	813069386	/nfs/dbraw/zinc/06/93/86/813069386.db2.gz	MVQUVMIJCRPRHA-UHFFFAOYSA-N	-1	1	258.289	-0.363	20	30		CBEDMM
C#CCN(C)c1nnc(Cc2nn[n-]n2)n1CC=C	ZINC001121520944	813069396	/nfs/dbraw/zinc/06/93/96/813069396.db2.gz	MVQUVMIJCRPRHA-UHFFFAOYSA-N	-1	1	258.289	-0.363	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CC(C)(OC)C1	ZINC001121625485	813072522	/nfs/dbraw/zinc/07/25/22/813072522.db2.gz	CPGZBLZHJZSKBU-UHFFFAOYSA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CC(C)(OC)C1	ZINC001121625485	813072530	/nfs/dbraw/zinc/07/25/30/813072530.db2.gz	CPGZBLZHJZSKBU-UHFFFAOYSA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1	ZINC001123910901	813292337	/nfs/dbraw/zinc/29/23/37/813292337.db2.gz	WVIMBOXUDOUBSF-CABZTGNLSA-N	-1	1	265.317	-0.082	20	30		CBEDMM
C#CCC[C@H](O)CNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001138991279	814616677	/nfs/dbraw/zinc/61/66/77/814616677.db2.gz	LEQIQNWGJJYCGI-ZETCQYMHSA-N	-1	1	281.268	-0.600	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cn1ccccc1=O	ZINC001141895942	814670338	/nfs/dbraw/zinc/67/03/38/814670338.db2.gz	ZTJORKOXWWWBEU-UHFFFAOYSA-N	-1	1	278.228	-0.943	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ccc(F)cn1	ZINC001142007325	814680970	/nfs/dbraw/zinc/68/09/70/814680970.db2.gz	AAHHGPBNDYYIDA-UHFFFAOYSA-N	-1	1	280.219	-0.028	20	30		CBEDMM
CC(=O)N1CCC[C@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001144309940	814774607	/nfs/dbraw/zinc/77/46/07/814774607.db2.gz	NIFHZNJSOYXRDR-LURJTMIESA-N	-1	1	282.260	-0.794	20	30		CBEDMM
N#Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)c([O-])c1	ZINC001144334514	814775346	/nfs/dbraw/zinc/77/53/46/814775346.db2.gz	XLGFBRKTUDRACZ-QMMMGPOBSA-N	-1	1	274.236	-0.200	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H](O)c1ccc(O)cc1	ZINC001144600243	814777320	/nfs/dbraw/zinc/77/73/20/814777320.db2.gz	SSSARUGNGADPTK-MRVPVSSYSA-N	-1	1	293.239	-0.366	20	30		CBEDMM
Cn1ccc(C(=O)N([O-])C(=N)c2nonc2N)c1	ZINC001147002631	814865611	/nfs/dbraw/zinc/86/56/11/814865611.db2.gz	SZWAVBFQGRKLFK-UHFFFAOYSA-N	-1	1	250.218	-0.153	20	30		CBEDMM
Cc1ncnc(C(=O)N([O-])C(=N)c2nonc2N)c1C	ZINC001147063442	814872923	/nfs/dbraw/zinc/87/29/23/814872923.db2.gz	MLRUKJKQSNUOGH-UHFFFAOYSA-N	-1	1	277.244	-0.084	20	30		CBEDMM
Cc1ncc(CO)c(C(=O)N2CCOC[C@H]2C#N)c1[O-]	ZINC001147838140	814919563	/nfs/dbraw/zinc/91/95/63/814919563.db2.gz	KGFLVQRAUKZTRS-SNVBAGLBSA-N	-1	1	277.280	-0.048	20	30		CBEDMM
C=CCC[C@@H](CO)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001297802050	816653174	/nfs/dbraw/zinc/65/31/74/816653174.db2.gz	LTSJHARDDUBIIL-JTQLQIEISA-N	-1	1	281.312	-0.630	20	30		CBEDMM
C#C[C@H](C)NS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001309458490	816830934	/nfs/dbraw/zinc/83/09/34/816830934.db2.gz	FEQLKXQFWREUKZ-LURJTMIESA-N	-1	1	257.271	-0.504	20	30		CBEDMM
C#C[C@H](C)NS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001309458490	816830940	/nfs/dbraw/zinc/83/09/40/816830940.db2.gz	FEQLKXQFWREUKZ-LURJTMIESA-N	-1	1	257.271	-0.504	20	30		CBEDMM
C#CCN(CC)CCNC(=O)CCc1n[nH]c(=O)[n-]c1=O	ZINC001317481104	816993108	/nfs/dbraw/zinc/99/31/08/816993108.db2.gz	FVVDLHYUABKCGI-UHFFFAOYSA-N	-1	1	293.327	-0.713	20	30		CBEDMM
CC#CCCCC(=O)NC1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001318052635	817070075	/nfs/dbraw/zinc/07/00/75/817070075.db2.gz	OTOFDWUNNZYNDM-UHFFFAOYSA-N	-1	1	291.355	-0.398	20	30		CBEDMM
N#CCOc1ccc(CC(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC001318410426	817106747	/nfs/dbraw/zinc/10/67/47/817106747.db2.gz	SSZKPKWJSXSJBH-UHFFFAOYSA-N	-1	1	288.263	-0.286	20	30		CBEDMM
COC(=O)c1ccc(C=Nn2c(=O)cn[n-]c2=S)[nH]1	ZINC001320790869	817394184	/nfs/dbraw/zinc/39/41/84/817394184.db2.gz	RUYBCZWODINXDD-UHFFFAOYSA-N	-1	1	279.281	-0.076	20	30		CBEDMM
C[C@H]1[C@H](Nc2ccnc(CC#N)c2)C(=O)N1S(=O)(=O)[O-]	ZINC001167862513	820124815	/nfs/dbraw/zinc/12/48/15/820124815.db2.gz	XEASRYKBVSGARW-XVKPBYJWSA-N	-1	1	296.308	-0.616	20	30		CBEDMM
Cc1ccn(CC(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001177056353	820490170	/nfs/dbraw/zinc/49/01/70/820490170.db2.gz	VUIWLUBEYNSWTC-UHFFFAOYSA-N	-1	1	265.233	-0.600	20	30		CBEDMM
CN(CC(=O)N([O-])C(=N)c1nonc1N)c1ccccn1	ZINC001177408618	820512898	/nfs/dbraw/zinc/51/28/98/820512898.db2.gz	KCMQWFFGBCPZGH-UHFFFAOYSA-N	-1	1	291.271	-0.274	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1=Cc2cccn2C1=O	ZINC001177817367	820540372	/nfs/dbraw/zinc/54/03/72/820540372.db2.gz	PEAQHOXPTWOBNV-UHFFFAOYSA-N	-1	1	288.223	-0.266	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1ccc[nH]1	ZINC001177864562	820546511	/nfs/dbraw/zinc/54/65/11/820546511.db2.gz	CVJFFFSKZRZBRD-UHFFFAOYSA-N	-1	1	250.218	-0.234	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)CN1C(=O)CNC1=O	ZINC001180383059	820673755	/nfs/dbraw/zinc/67/37/55/820673755.db2.gz	RLNNOOFWICNQDB-UHFFFAOYSA-N	-1	1	291.267	-0.636	20	30		CBEDMM
CCOC(=O)C(C)(C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001181052041	820752140	/nfs/dbraw/zinc/75/21/40/820752140.db2.gz	CSSQWZPDINAVOF-UHFFFAOYSA-N	-1	1	285.260	-0.216	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CCCC[C@@H]1O	ZINC001181082945	820754248	/nfs/dbraw/zinc/75/42/48/820754248.db2.gz	RRZYZTQIGISTBS-RITPCOANSA-N	-1	1	269.261	-0.254	20	30		CBEDMM
CC(=O)C[C@@H](C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001181247551	820767950	/nfs/dbraw/zinc/76/79/50/820767950.db2.gz	PJISXMZSFYLHAI-SCSAIBSYSA-N	-1	1	255.234	-0.190	20	30		CBEDMM
CC1(C)OC[C@@H](C(=O)N([O-])C(=N)c2nonc2N)O1	ZINC001181738010	820819230	/nfs/dbraw/zinc/81/92/30/820819230.db2.gz	WVBBJTWVINPIMI-BYPYZUCNSA-N	-1	1	271.233	-0.654	20	30		CBEDMM
C[C@@H](O)[C@@H](CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC001183670699	821018337	/nfs/dbraw/zinc/01/83/37/821018337.db2.gz	UWMHLQWSSHDJBW-GMSGAONNSA-N	-1	1	250.254	-0.265	20	30		CBEDMM
CC[C@H]1CCN(CC(=O)N([O-])C(=N)c2nonc2N)C1=O	ZINC001183665900	821018755	/nfs/dbraw/zinc/01/87/55/821018755.db2.gz	FJBFSGFLRYIDMT-LURJTMIESA-N	-1	1	296.287	-0.547	20	30		CBEDMM
COCCn1ccc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001187893754	822305515	/nfs/dbraw/zinc/30/55/15/822305515.db2.gz	ZGTGCHPWRLBQPJ-UHFFFAOYSA-N	-1	1	295.259	-0.648	20	30		CBEDMM
C#CCOCCC(=O)N[C@H](C)[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001282128678	828435800	/nfs/dbraw/zinc/43/58/00/828435800.db2.gz	NMVVCJDCCZBJJA-VHSXEESVSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
C#C[C@@H](CC)NS(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001189863143	823780284	/nfs/dbraw/zinc/78/02/84/823780284.db2.gz	CHJTVFDPPIQHMI-ZETCQYMHSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
C#C[C@@H](CC)NS(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001189863143	823780291	/nfs/dbraw/zinc/78/02/91/823780291.db2.gz	CHJTVFDPPIQHMI-ZETCQYMHSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
N#Cc1ccc(C(=O)N([O-])C(=N)c2nonc2N)o1	ZINC001192674042	823979754	/nfs/dbraw/zinc/97/97/54/823979754.db2.gz	SCYVODJEIKIULI-UHFFFAOYSA-N	-1	1	262.185	-0.027	20	30		CBEDMM
COC(=O)[C@H]([N-]S(=O)(=O)CC#N)C1CCOCC1	ZINC001192988097	823997033	/nfs/dbraw/zinc/99/70/33/823997033.db2.gz	OCGPXLSNJIMHRU-SECBINFHSA-N	-1	1	276.314	-0.602	20	30		CBEDMM
CCOC(=O)[C@@H]([N-]S(=O)(=O)CC#N)C1CCOCC1	ZINC001192994738	823997644	/nfs/dbraw/zinc/99/76/44/823997644.db2.gz	BMOUUPBILWDDFG-JTQLQIEISA-N	-1	1	290.341	-0.212	20	30		CBEDMM
N#CCS(=O)(=O)[N-][C@@H](CO)[C@@H](O)c1ccccc1	ZINC001192995195	823997768	/nfs/dbraw/zinc/99/77/68/823997768.db2.gz	VIBCEBJHNDARGS-QWRGUYRKSA-N	-1	1	270.310	-0.476	20	30		CBEDMM
C[C@@H](C#N)S(=O)(=O)[N-]Cc1noc(C(=O)N(C)C)n1	ZINC001193160106	824009964	/nfs/dbraw/zinc/00/99/64/824009964.db2.gz	YRZJEPRZRNBIBE-LURJTMIESA-N	-1	1	287.301	-0.897	20	30		CBEDMM
COC(=O)[C@H](CS)[N-]S(=O)(=O)[C@@H](C)C#N	ZINC001193168748	824010808	/nfs/dbraw/zinc/01/08/08/824010808.db2.gz	JXCZFMPJDOQSND-WDSKDSINSA-N	-1	1	252.317	-0.711	20	30		CBEDMM
CCOC(=O)[C@H](CS)[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC001193277911	824018863	/nfs/dbraw/zinc/01/88/63/824018863.db2.gz	DIKWAKLZMCEIKI-IUCAKERBSA-N	-1	1	297.398	-0.054	20	30		CBEDMM
COc1ccnc(C(=O)N([O-])C(=N)c2nonc2N)c1O	ZINC001193521484	824031040	/nfs/dbraw/zinc/03/10/40/824031040.db2.gz	YCSWYRWGSBHYDB-UHFFFAOYSA-N	-1	1	294.227	-0.382	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc(CO)ccn1	ZINC001193915680	824050523	/nfs/dbraw/zinc/05/05/23/824050523.db2.gz	MVVOEZHRHSATMK-UHFFFAOYSA-N	-1	1	278.228	-0.604	20	30		CBEDMM
C#CCCS(=O)(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001193969530	824054370	/nfs/dbraw/zinc/05/43/70/824054370.db2.gz	WBXBUFRJHVHSJR-UHFFFAOYSA-N	-1	1	297.336	-0.302	20	30		CBEDMM
Cc1[nH]c(=O)ncc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001194164527	824062174	/nfs/dbraw/zinc/06/21/74/824062174.db2.gz	ZGMVJFLDBVKTSP-UHFFFAOYSA-N	-1	1	279.216	-0.687	20	30		CBEDMM
COc1nccnc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001195071677	824101158	/nfs/dbraw/zinc/10/11/58/824101158.db2.gz	COXWKMPPTQWGCO-UHFFFAOYSA-N	-1	1	279.216	-0.693	20	30		CBEDMM
N#C[C@@H]1COCCN1C(=O)c1c[nH]c(=S)[n-]c1=O	ZINC001196015728	824144457	/nfs/dbraw/zinc/14/44/57/824144457.db2.gz	HKLUZYXRXPPRLI-ZCFIWIBFSA-N	-1	1	266.282	-0.165	20	30		CBEDMM
COCCn1ccnc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001199403383	824265971	/nfs/dbraw/zinc/26/59/71/824265971.db2.gz	BDDGKATZVKIGMY-UHFFFAOYSA-N	-1	1	295.259	-0.648	20	30		CBEDMM
CCOc1nccc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001199635461	824279098	/nfs/dbraw/zinc/27/90/98/824279098.db2.gz	FYDKXXAPZCEBEA-UHFFFAOYSA-N	-1	1	293.243	-0.303	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnn2ccncc12	ZINC001199797478	824288992	/nfs/dbraw/zinc/28/89/92/824288992.db2.gz	VDVWSSWESLHOTO-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@H]1CCO[C@H]1C)C(=O)OC	ZINC001212123621	824501741	/nfs/dbraw/zinc/50/17/41/824501741.db2.gz	RTNXWXJNDNHEQW-GUBZILKMSA-N	-1	1	275.326	-0.352	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCc1cncc(N)c1	ZINC001218518872	824581028	/nfs/dbraw/zinc/58/10/28/824581028.db2.gz	WBOWLJFWKKFSSR-UHFFFAOYSA-N	-1	1	291.271	-0.195	20	30		CBEDMM
C=CC(=O)OC[C@H](COC(=O)C(=C)C)OCc1nn[n-]n1	ZINC001223028872	825224435	/nfs/dbraw/zinc/22/44/35/825224435.db2.gz	DKWWWFPTILDXTR-SECBINFHSA-N	-1	1	296.283	-0.067	20	30		CBEDMM
C[C@H](C#N)C(=O)NC1CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001226617871	825282947	/nfs/dbraw/zinc/28/29/47/825282947.db2.gz	QLUADTXVQAMUPN-SECBINFHSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C#C[C@@H](Oc1nc2[nH]c(=O)[nH]c([O-])c-2n1)C(=O)OCC	ZINC001227430381	825301730	/nfs/dbraw/zinc/30/17/30/825301730.db2.gz	KJTDJEYZTQTITI-RXMQYKEDSA-N	-1	1	278.224	-0.292	20	30		CBEDMM
C#C[C@@H](Oc1nc2c([n-]1)[nH]c(=O)[nH]c2=O)C(=O)OCC	ZINC001227430381	825301737	/nfs/dbraw/zinc/30/17/37/825301737.db2.gz	KJTDJEYZTQTITI-RXMQYKEDSA-N	-1	1	278.224	-0.292	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)Cc1ccccc1)C(N)=O	ZINC001252922911	825894768	/nfs/dbraw/zinc/89/47/68/825894768.db2.gz	RWNGSLZKJOMBQL-VIFPVBQESA-N	-1	1	253.283	-0.517	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)Cc1ccc(F)cc1)C(N)=O	ZINC001259256550	826091934	/nfs/dbraw/zinc/09/19/34/826091934.db2.gz	NRUOARARPNZYGN-VIFPVBQESA-N	-1	1	271.273	-0.377	20	30		CBEDMM
COc1ccc(CS(=O)(=O)[N-][C@H](C#N)C(N)=O)cc1	ZINC001259905032	826104506	/nfs/dbraw/zinc/10/45/06/826104506.db2.gz	ZWDHOWYIGYTTFR-SNVBAGLBSA-N	-1	1	283.309	-0.508	20	30		CBEDMM
C=CCS(=O)(=O)[N-][C@@H](CO)C(=O)OC(C)(C)C	ZINC001259934277	826108900	/nfs/dbraw/zinc/10/89/00/826108900.db2.gz	LHRQYBANEQJZGW-QMMMGPOBSA-N	-1	1	265.331	-0.206	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CCN([C@H](C)CC(=O)[O-])CC1	ZINC001262178264	826650795	/nfs/dbraw/zinc/65/07/95/826650795.db2.gz	WISXVTRTMWKDTL-NXEZZACHSA-N	-1	1	256.302	-0.459	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nnn[n-]2)n1CC1CC1	ZINC001263742036	826773917	/nfs/dbraw/zinc/77/39/17/826773917.db2.gz	GOVIAIYGLHGQKV-UHFFFAOYSA-N	-1	1	282.311	-0.059	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2nn[n-]n2)n1CC1CC1	ZINC001263742036	826773921	/nfs/dbraw/zinc/77/39/21/826773921.db2.gz	GOVIAIYGLHGQKV-UHFFFAOYSA-N	-1	1	282.311	-0.059	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)NC[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001265775603	826917708	/nfs/dbraw/zinc/91/77/08/826917708.db2.gz	UDDFCIVSKHJARD-IUCAKERBSA-N	-1	1	281.316	-0.857	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@H](C)CN(C)CC#N	ZINC001268753470	827419419	/nfs/dbraw/zinc/41/94/19/827419419.db2.gz	VCYLBAGIMWUNIH-SSDOTTSWSA-N	-1	1	295.299	-0.530	20	30		CBEDMM
CC[C@@H](CNC(=O)C#CC1CC1)NCc1n[nH]c(=O)[n-]1	ZINC001269401401	827504470	/nfs/dbraw/zinc/50/44/70/827504470.db2.gz	CDEQDMFJGOEZIU-JTQLQIEISA-N	-1	1	277.328	-0.092	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CCC[C@H](Cc2nn[n-]n2)C1	ZINC001348164174	890565900	/nfs/dbraw/zinc/56/59/00/890565900.db2.gz	CHWVSBVZKYSAKP-RKDXNWHRSA-N	-1	1	251.290	-0.472	20	30		CBEDMM
N#CC1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2N)CC1	ZINC001136466562	884671868	/nfs/dbraw/zinc/67/18/68/884671868.db2.gz	XANPIUOOQFBSKC-UHFFFAOYSA-N	-1	1	263.257	-0.154	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@H](C)C#N	ZINC001328676780	885772578	/nfs/dbraw/zinc/77/25/78/885772578.db2.gz	GSRCBVBWYDLYRM-RXMQYKEDSA-N	-1	1	252.230	-0.214	20	30		CBEDMM
N#C[C@H]1COCCN1C(=O)CCCc1nn[n-]n1	ZINC001465102989	915036230	/nfs/dbraw/zinc/03/62/30/915036230.db2.gz	XQVGGGAHGGQNGW-QMMMGPOBSA-N	-1	1	250.262	-0.727	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@@H](C)CC#N	ZINC001326234579	884951270	/nfs/dbraw/zinc/95/12/70/884951270.db2.gz	NPJFBTATPRBSAX-YFKPBYRVSA-N	-1	1	252.230	-0.072	20	30		CBEDMM
Cn1ncc2c1[n-]c(NN=C1COCCOC1)nc2=O	ZINC001330310555	886417702	/nfs/dbraw/zinc/41/77/02/886417702.db2.gz	LOLYMAFXFOHSDD-UHFFFAOYSA-N	-1	1	278.272	-0.116	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N(C)C[C@H](C)NCc1n[nH]c(=O)[n-]1	ZINC001331441260	886811972	/nfs/dbraw/zinc/81/19/72/886811972.db2.gz	XUOHUXCUQSYEOJ-UWVGGRQHSA-N	-1	1	295.343	-0.515	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCN([C@@H](C)CC(=O)[O-])CC1	ZINC001332174785	887142895	/nfs/dbraw/zinc/14/28/95/887142895.db2.gz	HPQXZCIAMNVEDZ-GXFFZTMASA-N	-1	1	270.329	-0.069	20	30		CBEDMM
C#C[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)[C@@H]1CCCO1	ZINC001448016895	913190331	/nfs/dbraw/zinc/19/03/31/913190331.db2.gz	AVGNUGTZZCMDAB-SFYZADRCSA-N	-1	1	293.279	-0.193	20	30		CBEDMM
C#CCN(CC#N)C(=O)CNC(=O)c1ncccc1[O-]	ZINC001448184008	913250592	/nfs/dbraw/zinc/25/05/92/913250592.db2.gz	DVDLOJSUIBUNLL-UHFFFAOYSA-N	-1	1	272.264	-0.498	20	30		CBEDMM
CS(=O)(=O)c1n[n-]c(NC(=O)C2(C#N)CCC2)n1	ZINC001339309374	889264023	/nfs/dbraw/zinc/26/40/23/889264023.db2.gz	XEZCAYVWAZBGGQ-UHFFFAOYSA-N	-1	1	269.286	-0.159	20	30		CBEDMM
CS(=O)(=O)c1nnc(NC(=O)C2(C#N)CCC2)[n-]1	ZINC001339309374	889264038	/nfs/dbraw/zinc/26/40/38/889264038.db2.gz	XEZCAYVWAZBGGQ-UHFFFAOYSA-N	-1	1	269.286	-0.159	20	30		CBEDMM
C#C[C@@H](C)N(C)c1nnc(-c2nnn[n-]2)n1CCOC	ZINC001341601349	889631909	/nfs/dbraw/zinc/63/19/09/889631909.db2.gz	KBRDCGSNEWDJSI-MRVPVSSYSA-N	-1	1	276.304	-0.438	20	30		CBEDMM
C#C[C@@H](C)N(C)c1nnc(-c2nn[n-]n2)n1CCOC	ZINC001341601349	889631915	/nfs/dbraw/zinc/63/19/15/889631915.db2.gz	KBRDCGSNEWDJSI-MRVPVSSYSA-N	-1	1	276.304	-0.438	20	30		CBEDMM
C=C[C@@H](C)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001346505423	890306271	/nfs/dbraw/zinc/30/62/71/890306271.db2.gz	QCRSPCOWQFNSMP-MRVPVSSYSA-N	-1	1	273.296	-0.029	20	30		CBEDMM
CC[C@H](C#N)C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001349643761	890854940	/nfs/dbraw/zinc/85/49/40/890854940.db2.gz	FCZDBDUHPSCMMV-RXMQYKEDSA-N	-1	1	257.275	-0.304	20	30		CBEDMM
CC[C@H](C#N)C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001349643761	890854953	/nfs/dbraw/zinc/85/49/53/890854953.db2.gz	FCZDBDUHPSCMMV-RXMQYKEDSA-N	-1	1	257.275	-0.304	20	30		CBEDMM
C=CCC[C@H](CO)NC(=O)CCCc1nn[n-]n1	ZINC001449431559	913581629	/nfs/dbraw/zinc/58/16/29/913581629.db2.gz	ZPCSPEGAJLNQKG-SECBINFHSA-N	-1	1	253.306	-0.034	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CC(C)(OC)C1	ZINC001356148619	891732020	/nfs/dbraw/zinc/73/20/20/891732020.db2.gz	OPILAAQKJRTPJB-UHFFFAOYSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CC(C)(OC)C1	ZINC001356148619	891732030	/nfs/dbraw/zinc/73/20/30/891732030.db2.gz	OPILAAQKJRTPJB-UHFFFAOYSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
CSc1nc(=O)[n-]c(C)c1C(=O)N[C@@H](C#N)CO	ZINC001449521987	913588489	/nfs/dbraw/zinc/58/84/89/913588489.db2.gz	UHXMAMCFOYLRKZ-LURJTMIESA-N	-1	1	268.298	-0.173	20	30		CBEDMM
C=CCCSCCNC(=O)[C@]1(C(=O)[O-])CNCCO1	ZINC001357836713	891939437	/nfs/dbraw/zinc/93/94/37/891939437.db2.gz	GWOFSVLIXNNFQL-LBPRGKRZSA-N	-1	1	288.369	-0.145	20	30		CBEDMM
Cc1cc(C(=O)N2CCO[C@H](c3nn[n-]n3)C2)ncc1C#N	ZINC001362087889	892422478	/nfs/dbraw/zinc/42/24/78/892422478.db2.gz	HFRVSPJUCFIQRB-NSHDSACASA-N	-1	1	299.294	-0.012	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CCSC[C@H]1C#N	ZINC001362565838	892789211	/nfs/dbraw/zinc/78/92/11/892789211.db2.gz	GUHXMJWQZKRGLO-ZCFIWIBFSA-N	-1	1	296.308	-0.022	20	30		CBEDMM
C[C@H]1CC(NC(=O)CNC(=O)c2ncccc2[O-])=NO1	ZINC001362816340	893068711	/nfs/dbraw/zinc/06/87/11/893068711.db2.gz	TZLIHLPKZFHSRY-ZETCQYMHSA-N	-1	1	278.268	-0.245	20	30		CBEDMM
C[C@@H]1CC(NC(=O)CNC(=O)c2ncccc2[O-])=NO1	ZINC001362816336	893068863	/nfs/dbraw/zinc/06/88/63/893068863.db2.gz	TZLIHLPKZFHSRY-SSDOTTSWSA-N	-1	1	278.268	-0.245	20	30		CBEDMM
N#Cc1ccc(C(=O)Nn2ccc(=O)[nH]c2=O)cc1[O-]	ZINC001363169440	893423008	/nfs/dbraw/zinc/42/30/08/893423008.db2.gz	IMUFYCCJFIMVAI-UHFFFAOYSA-N	-1	1	272.220	-0.090	20	30		CBEDMM
COC(=O)C1(C#N)CCN(Cc2nc(=O)n(C)[n-]2)CC1	ZINC001363247145	893492355	/nfs/dbraw/zinc/49/23/55/893492355.db2.gz	VHQWMDOMJSWYOC-UHFFFAOYSA-N	-1	1	279.300	-0.613	20	30		CBEDMM
Cn1ncnc1C1(O)CN(C(=O)c2ccc(C#N)c([O-])c2)C1	ZINC001363771740	893978681	/nfs/dbraw/zinc/97/86/81/893978681.db2.gz	AIFUKIVOLIHWBE-UHFFFAOYSA-N	-1	1	299.290	-0.264	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)NC[C@@H](C)C#N)[n-]n1	ZINC001365132279	894775585	/nfs/dbraw/zinc/77/55/85/894775585.db2.gz	CXKCJRAJNOLGBK-LURJTMIESA-N	-1	1	272.286	-0.366	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)NC[C@@H](C)C#N)n[n-]1	ZINC001365132279	894775595	/nfs/dbraw/zinc/77/55/95/894775595.db2.gz	CXKCJRAJNOLGBK-LURJTMIESA-N	-1	1	272.286	-0.366	20	30		CBEDMM
CS(=O)(=O)c1n[n-]c(NC(=O)[C@@]2(C#N)CCCOC2)n1	ZINC001365181681	894801808	/nfs/dbraw/zinc/80/18/08/894801808.db2.gz	DJADMZHLQANWMP-SNVBAGLBSA-N	-1	1	299.312	-0.533	20	30		CBEDMM
CS(=O)(=O)c1nnc(NC(=O)[C@@]2(C#N)CCCOC2)[n-]1	ZINC001365181681	894801827	/nfs/dbraw/zinc/80/18/27/894801827.db2.gz	DJADMZHLQANWMP-SNVBAGLBSA-N	-1	1	299.312	-0.533	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-]CC1(C#N)CC1	ZINC001365703519	895092764	/nfs/dbraw/zinc/09/27/64/895092764.db2.gz	DKVANUKPVABLKN-UHFFFAOYSA-N	-1	1	284.297	-0.222	20	30		CBEDMM
Cc1cc(C#N)cnc1C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001454554714	914226666	/nfs/dbraw/zinc/22/66/66/914226666.db2.gz	RBJVNZNFNNJTJS-SNVBAGLBSA-N	-1	1	299.294	-0.012	20	30		CBEDMM
C[C@H](CN(C)Cc1nc(=O)n(C)[n-]1)NC(=O)[C@@H](C)C#N	ZINC001406589873	903439914	/nfs/dbraw/zinc/43/99/14/903439914.db2.gz	QEIMMYGHWHIKNB-DTWKUNHWSA-N	-1	1	280.332	-0.795	20	30		CBEDMM
N#Cc1ncn(CC(=O)N2CCC(c3nn[n-]n3)CC2)n1	ZINC001412493865	904594186	/nfs/dbraw/zinc/59/41/86/904594186.db2.gz	VDZMKCIRHLGVPC-UHFFFAOYSA-N	-1	1	287.287	-0.931	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCN2CCNC2=O)o1	ZINC001413433816	905081383	/nfs/dbraw/zinc/08/13/83/905081383.db2.gz	RSVXHQCRZLGEBK-UHFFFAOYSA-N	-1	1	284.297	-0.545	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H](CO)[C@H]2CCOC2)o1	ZINC001414240389	905378512	/nfs/dbraw/zinc/37/85/12/905378512.db2.gz	RMJCEUKWOKKVPM-WCBMZHEXSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
CC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)NC	ZINC001414293651	905388689	/nfs/dbraw/zinc/38/86/89/905388689.db2.gz	JTSQLXZDQJRLBD-MRVPVSSYSA-N	-1	1	271.298	-0.046	20	30		CBEDMM
CN(Cc1cnc[nH]1)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001418425781	906315349	/nfs/dbraw/zinc/31/53/49/906315349.db2.gz	ADBOGQUXUYZINB-UHFFFAOYSA-N	-1	1	288.267	-0.798	20	30		CBEDMM
Cc1cc(C#N)c(=O)[n-]c1C(=O)NCCN1CC[C@@H](O)C1	ZINC001418869988	906501969	/nfs/dbraw/zinc/50/19/69/906501969.db2.gz	FPOGMVZVKQWJQQ-LLVKDONJSA-N	-1	1	290.323	-0.236	20	30		CBEDMM
CN1C(=O)N=NC1C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001424567747	908474496	/nfs/dbraw/zinc/47/44/96/908474496.db2.gz	QHSXWTXRSXZFFU-UHFFFAOYSA-N	-1	1	283.269	-0.536	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CC(S(N)(=O)=O)C2)cc1[O-]	ZINC001434077491	909986163	/nfs/dbraw/zinc/98/61/63/909986163.db2.gz	WXLMOBJMMYKXMY-UHFFFAOYSA-N	-1	1	281.293	-0.623	20	30		CBEDMM
COC(=O)C1(O)CN(C(=O)c2ccc(C#N)c([O-])c2)C1	ZINC001434312794	910089352	/nfs/dbraw/zinc/08/93/52/910089352.db2.gz	PLKZSHCOTVJIQF-UHFFFAOYSA-N	-1	1	276.248	-0.376	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@H](NCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001441181060	911622248	/nfs/dbraw/zinc/62/22/48/911622248.db2.gz	YNBFREHIYFGNTR-CBAPKCEASA-N	-1	1	278.316	-0.346	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@@H](NCc1n[nH]c(=O)[n-]1)C1CC1	ZINC001441181063	911622723	/nfs/dbraw/zinc/62/27/23/911622723.db2.gz	YNBFREHIYFGNTR-VXNVDRBHSA-N	-1	1	278.316	-0.346	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)CCOCC)C(=O)OC	ZINC001463853264	914932521	/nfs/dbraw/zinc/93/25/21/914932521.db2.gz	GBSJDYVIYHELPM-SECBINFHSA-N	-1	1	263.315	-0.493	20	30		CBEDMM
N#Cc1cc(NC(=O)NN2CC(=O)[N-]C2=O)ccn1	ZINC001467112607	915179649	/nfs/dbraw/zinc/17/96/49/915179649.db2.gz	GMEFTLRBVCUERR-UHFFFAOYSA-N	-1	1	260.213	-0.458	20	30		CBEDMM
C#CCN(CC#N)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001467390156	915208993	/nfs/dbraw/zinc/20/89/93/915208993.db2.gz	USGBKSQYMIVKDK-UHFFFAOYSA-N	-1	1	262.225	-0.505	20	30		CBEDMM
C=CCOCCCC(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001471846865	915653730	/nfs/dbraw/zinc/65/37/30/915653730.db2.gz	YSSYKACKZCNPDZ-VIFPVBQESA-N	-1	1	269.305	-0.014	20	30		CBEDMM
Cc1nc([C@H](C)Nc2[n-]c(=O)n(C)c(=O)c2C#N)n[nH]1	ZINC001472778135	915763114	/nfs/dbraw/zinc/76/31/14/915763114.db2.gz	XXYHHBNFYQHXET-YFKPBYRVSA-N	-1	1	275.272	-0.455	20	30		CBEDMM
C#C[C@@H](CCC)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001475258342	915921303	/nfs/dbraw/zinc/92/13/03/915921303.db2.gz	VZBOTDSLUUYHMB-QMMMGPOBSA-N	-1	1	285.325	-0.434	20	30		CBEDMM
CC(C)[C@H](CNC(=O)[C@@H](C)C#N)NCc1n[nH]c(=O)[n-]1	ZINC001482520680	917154170	/nfs/dbraw/zinc/15/41/70/917154170.db2.gz	BLVKRYZBQIIYAW-IUCAKERBSA-N	-1	1	280.332	-0.100	20	30		CBEDMM
N#CCNC[C@H](O)CNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001482777039	917271534	/nfs/dbraw/zinc/27/15/34/917271534.db2.gz	MROPFKFSGRXACD-VIFPVBQESA-N	-1	1	291.311	-0.737	20	30		CBEDMM
N#CCNC[C@@H](O)CNC(=O)c1cnc(C2CC2)[n-]c1=O	ZINC001482777038	917273141	/nfs/dbraw/zinc/27/31/41/917273141.db2.gz	MROPFKFSGRXACD-SECBINFHSA-N	-1	1	291.311	-0.737	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001483215078	917471837	/nfs/dbraw/zinc/47/18/37/917471837.db2.gz	MKTLXCNFLBHQNI-BQBZGAKWSA-N	-1	1	252.278	-0.736	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@H](CO)CNC(=O)c1ncccc1[O-]	ZINC001487976521	918638923	/nfs/dbraw/zinc/63/89/23/918638923.db2.gz	HTAUFESFOOORAS-IUCAKERBSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)NC[C@H](CC)NCc1n[nH]c(=O)[n-]1	ZINC001494984695	919837603	/nfs/dbraw/zinc/83/76/03/919837603.db2.gz	KCDXFUUGBPCIOG-UWVGGRQHSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
C#CCN1CC(O)(CNC(=O)c2ncccc2[O-])C1	ZINC001500821019	920899640	/nfs/dbraw/zinc/89/96/40/920899640.db2.gz	HIHLMRBUSFKCDA-UHFFFAOYSA-N	-1	1	261.281	-0.803	20	30		CBEDMM
CN(CCOCCNCC#N)C(=O)c1ncccc1[O-]	ZINC001508173702	921917181	/nfs/dbraw/zinc/91/71/81/921917181.db2.gz	ACOHTAOGLRONJE-UHFFFAOYSA-N	-1	1	278.312	-0.011	20	30		CBEDMM
C=C(C)C[C@@H](NC(C)=O)C(=O)N(C)c1nn[n-]n1	ZINC001532085822	923020608	/nfs/dbraw/zinc/02/06/08/923020608.db2.gz	VIPNWJJGWGSZRA-MRVPVSSYSA-N	-1	1	252.278	-0.367	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC001556832781	924088498	/nfs/dbraw/zinc/08/84/98/924088498.db2.gz	IKODNDHHPZZXKK-SECBINFHSA-N	-1	1	277.280	-0.983	20	30		CBEDMM
C=C(C)C[C@H](NC(C)=O)C(=O)NCc1nc([O-])cc(=O)[nH]1	ZINC001557703480	924133334	/nfs/dbraw/zinc/13/33/34/924133334.db2.gz	WURDXDWBPVVBEI-VIFPVBQESA-N	-1	1	294.311	-0.025	20	30		CBEDMM
C=C(C)[C@@H](CC(=O)NN1CC(=O)[N-]C1=O)OCC	ZINC000270448291	352492189	/nfs/dbraw/zinc/49/21/89/352492189.db2.gz	OZGDFGVQCYRBCO-MRVPVSSYSA-N	-1	1	255.274	-0.059	20	30		CBEDMM
COC[C@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287124968	352653793	/nfs/dbraw/zinc/65/37/93/352653793.db2.gz	APKDPSFJJBPVPK-SSDOTTSWSA-N	-1	1	260.271	-0.563	20	30		CBEDMM
COC[C@@H](CCO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287706659	352659368	/nfs/dbraw/zinc/65/93/68/352659368.db2.gz	GAQMSOZPXBFQJA-MRVPVSSYSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
CN(C)C(=O)NCC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287935624	352662323	/nfs/dbraw/zinc/66/23/23/352662323.db2.gz	VMPXBHQCNVLDBB-UHFFFAOYSA-N	-1	1	286.313	-0.299	20	30		CBEDMM
C[C@](O)(CO)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000338635207	353111295	/nfs/dbraw/zinc/11/12/95/353111295.db2.gz	QWCZBSHTQRAENL-GFCCVEGCSA-N	-1	1	250.254	-0.263	20	30		CBEDMM
N#Cc1ncn(CCNC(=O)c2cncc([O-])c2)n1	ZINC000342895141	353239259	/nfs/dbraw/zinc/23/92/59/353239259.db2.gz	WFRPMIDGPDESEJ-UHFFFAOYSA-N	-1	1	258.241	-0.320	20	30		CBEDMM
C[C@@H](CC#N)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000343376015	353270369	/nfs/dbraw/zinc/27/03/69/353270369.db2.gz	DUHKKVDIONWRES-QMMMGPOBSA-N	-1	1	262.269	-0.065	20	30		CBEDMM
N#CCNC(=O)C[N-]S(=O)(=O)c1cccc(F)c1F	ZINC000352510768	353488933	/nfs/dbraw/zinc/48/89/33/353488933.db2.gz	JSFIKYPQJGXYRU-UHFFFAOYSA-N	-1	1	289.263	-0.117	20	30		CBEDMM
CN1C(=O)C[C@@H]([N-]S(=O)(=O)CC2(C#N)CCC2)C1=O	ZINC000349935034	353467555	/nfs/dbraw/zinc/46/75/55/353467555.db2.gz	SHUHFBGBUVPNAR-MRVPVSSYSA-N	-1	1	285.325	-0.643	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC	ZINC000350628943	353474211	/nfs/dbraw/zinc/47/42/11/353474211.db2.gz	YJHNNOFSMMRQEL-MRVPVSSYSA-N	-1	1	264.303	-0.602	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)N1CCC1)C(=O)OC	ZINC000352063293	353478306	/nfs/dbraw/zinc/47/83/06/353478306.db2.gz	MXMMWKFBYFREPI-VIFPVBQESA-N	-1	1	278.330	-0.729	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)N1CCC1)C(=O)OC	ZINC000352063292	353478390	/nfs/dbraw/zinc/47/83/90/353478390.db2.gz	MXMMWKFBYFREPI-SECBINFHSA-N	-1	1	278.330	-0.729	20	30		CBEDMM
COC[C@](C)(C#N)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000352626314	353496827	/nfs/dbraw/zinc/49/68/27/353496827.db2.gz	MRSGJMDJNVMJIQ-ZDUSSCGKSA-N	-1	1	292.295	-0.438	20	30		CBEDMM
N#C[C@]1(NC(=O)CNC(=O)c2ncccc2[O-])CCOC1	ZINC000358444083	353644754	/nfs/dbraw/zinc/64/47/54/353644754.db2.gz	PNIDIEHZTQFZHQ-CYBMUJFWSA-N	-1	1	290.279	-0.684	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)N(C)CC)C(=O)OC	ZINC000360603448	353658193	/nfs/dbraw/zinc/65/81/93/353658193.db2.gz	DUVVGQANPBNRNV-SECBINFHSA-N	-1	1	280.346	-0.483	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)C1CC1)C(=O)OC	ZINC000360622632	353658307	/nfs/dbraw/zinc/65/83/07/353658307.db2.gz	YHZATFGJSLBCLJ-SECBINFHSA-N	-1	1	263.315	-0.188	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)CC)C(=O)OC	ZINC000360601879	353658524	/nfs/dbraw/zinc/65/85/24/353658524.db2.gz	YKRANKDZOAURHP-QMMMGPOBSA-N	-1	1	251.304	-0.330	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCNC2=O)o1	ZINC000408111935	353851326	/nfs/dbraw/zinc/85/13/26/353851326.db2.gz	GHJVAAYXODYWBY-MRVPVSSYSA-N	-1	1	269.282	-0.292	20	30		CBEDMM
COC(=O)CN(CC#N)C(=O)c1cc(=O)[n-]c(N(C)C)n1	ZINC000433971425	354253212	/nfs/dbraw/zinc/25/32/12/354253212.db2.gz	YHPOHAWRIMONLG-UHFFFAOYSA-N	-1	1	293.283	-0.613	20	30		CBEDMM
Cn1[n-]c(CN2CCN(c3cnccc3C#N)CC2)nc1=O	ZINC000565928575	354748311	/nfs/dbraw/zinc/74/83/11/354748311.db2.gz	ZLHUMVLEGTVPEY-UHFFFAOYSA-N	-1	1	299.338	-0.303	20	30		CBEDMM
COC(=O)[C@@H](CO)NC(=O)c1cc([O-])cc(C#N)c1	ZINC000589202702	355066647	/nfs/dbraw/zinc/06/66/47/355066647.db2.gz	VQTUKBNCPOTNMB-SNVBAGLBSA-N	-1	1	264.237	-0.472	20	30		CBEDMM
CO[C@@](C)(CO)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000594483823	355250564	/nfs/dbraw/zinc/25/05/64/355250564.db2.gz	GELQWYFWFGDFGJ-SNVBAGLBSA-N	-1	1	274.298	-0.173	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CCO[C@@H](CC(N)=O)C2)c1	ZINC000600680003	355560904	/nfs/dbraw/zinc/56/09/04/355560904.db2.gz	QWNFIHOOFIDMOQ-LBPRGKRZSA-N	-1	1	289.291	-0.020	20	30		CBEDMM
COC(=O)C[C@@H](O)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000600459765	355549065	/nfs/dbraw/zinc/54/90/65/355549065.db2.gz	SBMQEHUDOAVENG-LLVKDONJSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@](C)(CO)C(=O)OC	ZINC000601436000	355596835	/nfs/dbraw/zinc/59/68/35/355596835.db2.gz	BZECMOOUTIBVGG-SECBINFHSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
C[C@H]1CN(Cc2nc(=O)n(C)[n-]2)C[C@H](C)N1CC#N	ZINC000602854530	355677119	/nfs/dbraw/zinc/67/71/19/355677119.db2.gz	PYLSCURDPVJCHG-UWVGGRQHSA-N	-1	1	264.333	-0.473	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CCO[C@@H](C(N)=O)C2)c1	ZINC000614298488	355950186	/nfs/dbraw/zinc/95/01/86/355950186.db2.gz	QDTHVYPHLPTHSM-LLVKDONJSA-N	-1	1	275.264	-0.410	20	30		CBEDMM
CNS(=O)(=O)CCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000615287652	356018565	/nfs/dbraw/zinc/01/85/65/356018565.db2.gz	WSQPCAHDLFCKSG-UHFFFAOYSA-N	-1	1	283.309	-0.457	20	30		CBEDMM
C[C@@](O)(CO)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000619811568	356228149	/nfs/dbraw/zinc/22/81/49/356228149.db2.gz	UJJLGFRVCUQAIZ-LBPRGKRZSA-N	-1	1	250.254	-0.263	20	30		CBEDMM
C#CCN(CC#C)C(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000175716097	188963658	/nfs/dbraw/zinc/96/36/58/188963658.db2.gz	UECHPELKAQJWHN-UHFFFAOYSA-N	-1	1	280.305	-0.104	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@@H](C(=O)OC)[C@@H](C)O	ZINC000275760107	193121924	/nfs/dbraw/zinc/12/19/24/193121924.db2.gz	KIWNUGOWUMJSAE-HTQZYQBOSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCn2ncnn2)o1	ZINC000344223521	217106767	/nfs/dbraw/zinc/10/67/67/217106767.db2.gz	QPESYXOKUDFEOJ-UHFFFAOYSA-N	-1	1	268.258	-0.884	20	30		CBEDMM
C#C[C@H](C)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000122971662	220205986	/nfs/dbraw/zinc/20/59/86/220205986.db2.gz	GIHPQPLNALHGDC-ZETCQYMHSA-N	-1	1	271.298	-0.114	20	30		CBEDMM
CN1C(=O)CC[C@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000425218210	208009882	/nfs/dbraw/zinc/00/98/82/208009882.db2.gz	CYWVPTNYRNWVAO-QMMMGPOBSA-N	-1	1	297.292	-0.423	20	30		CBEDMM
COC(=O)[C@H](CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC000442641292	208357847	/nfs/dbraw/zinc/35/78/47/208357847.db2.gz	CKOTZVPSHDYFNA-VIFPVBQESA-N	-1	1	264.237	-0.472	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@@H](O)C[C@@H]2CO)cc1[O-]	ZINC000442807512	208368004	/nfs/dbraw/zinc/36/80/04/208368004.db2.gz	DJUZIQVRDVRMBZ-MNOVXSKESA-N	-1	1	262.265	-0.168	20	30		CBEDMM
COC(=O)[C@](C)(O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442929088	208371880	/nfs/dbraw/zinc/37/18/80/208371880.db2.gz	QWSJZFRYOKBITP-CYBMUJFWSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@@]1(C(=O)OC)CCOC1	ZINC000280682824	220283233	/nfs/dbraw/zinc/28/32/33/220283233.db2.gz	ZODWCDWYADRIMM-JTQLQIEISA-N	-1	1	263.315	-0.186	20	30		CBEDMM
C#CCN(CC#N)C(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000282015975	220289874	/nfs/dbraw/zinc/28/98/74/220289874.db2.gz	OVGQLIHXHRTAAD-UHFFFAOYSA-N	-1	1	281.293	-0.213	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@@H](C(=O)OC)[C@H](C)O	ZINC000291614111	220309228	/nfs/dbraw/zinc/30/92/28/220309228.db2.gz	BEGYEDULCFDKCU-DTWKUNHWSA-N	-1	1	265.331	-0.206	20	30		CBEDMM
C#CC[N@H+](C)CCCNC(=O)c1cnc([O-])n(C)c1=O	ZINC000293991680	220316081	/nfs/dbraw/zinc/31/60/81/220316081.db2.gz	NXMUXNHZQIBJIB-UHFFFAOYSA-N	-1	1	278.312	-0.829	20	30		CBEDMM
Cc1cnc(C(=O)NCCNS(C)(=O)=O)c([O-])c1	ZINC000331001631	220368691	/nfs/dbraw/zinc/36/86/91/220368691.db2.gz	XCYCVHXCDMPVBV-UHFFFAOYSA-N	-1	1	273.314	-0.051	20	30		CBEDMM
C[C@H](CC#N)N(C)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000332498889	220382949	/nfs/dbraw/zinc/38/29/49/220382949.db2.gz	SRERRCIXZXKJLB-SSDOTTSWSA-N	-1	1	271.289	-0.318	20	30		CBEDMM
C=CC[C@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000337076225	220392489	/nfs/dbraw/zinc/39/24/89/220392489.db2.gz	QTFFHDYGVGXGHL-SECBINFHSA-N	-1	1	279.296	-0.430	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)N(C)[C@@H](C)CC#N)C(=O)OC	ZINC000337748618	220397823	/nfs/dbraw/zinc/39/78/23/220397823.db2.gz	DXUXJWJVYCDYHO-DTWKUNHWSA-N	-1	1	293.345	-0.757	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CC[C@](O)(C(N)=O)C2)cc1[O-]	ZINC000355059328	227354727	/nfs/dbraw/zinc/35/47/27/227354727.db2.gz	DKYGXDJMUIIIMP-CYBMUJFWSA-N	-1	1	275.264	-0.674	20	30		CBEDMM
C=CCn1cc(C(=O)N2CCC[C@@H](c3nn[n-]n3)C2)nn1	ZINC000648837899	419810038	/nfs/dbraw/zinc/81/00/38/419810038.db2.gz	JWXMELNOELFRQO-SECBINFHSA-N	-1	1	288.315	-0.003	20	30		CBEDMM
C#C[C@H](NC(=O)c1cc(=O)n2[n-]cnc2n1)C(C)C	ZINC000490638466	261176802	/nfs/dbraw/zinc/17/68/02/261176802.db2.gz	WWWPCBAFJKFCGR-QMMMGPOBSA-N	-1	1	259.269	-0.195	20	30		CBEDMM
Cn1c([O-])ncc(/C([O-])=N\C[C@H]2CC[N@@H+](C)C2)c1=O	ZINC000331253787	290193978	/nfs/dbraw/zinc/19/39/78/290193978.db2.gz	VYIFQTXCJAJUCU-MRVPVSSYSA-N	-1	1	266.301	-0.258	20	30		CBEDMM
C=CCCS(=O)(=O)N(CCN(C)C)CC(=O)[O-]	ZINC000534782881	328363135	/nfs/dbraw/zinc/36/31/35/328363135.db2.gz	GVSMTQFIPVQDEK-UHFFFAOYSA-N	-1	1	264.347	-0.160	20	30		CBEDMM
C#C[C@H](CCC)NC(=O)c1cc(=O)n2[n-]cnc2n1	ZINC000491742426	332321034	/nfs/dbraw/zinc/32/10/34/332321034.db2.gz	QDABDMKDUAKALB-MRVPVSSYSA-N	-1	1	259.269	-0.051	20	30		CBEDMM
C#C[C@H](CCC)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000233358044	333351835	/nfs/dbraw/zinc/35/18/35/333351835.db2.gz	GQRATZGODQVIJT-SECBINFHSA-N	-1	1	299.352	-0.836	20	30		CBEDMM
CC(=O)N1CC([N-]S(=O)(=O)c2ccc(C#N)o2)C1	ZINC000565903469	334608120	/nfs/dbraw/zinc/60/81/20/334608120.db2.gz	HHINPLCIJQSSJD-UHFFFAOYSA-N	-1	1	269.282	-0.340	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1	ZINC000831125001	582958944	/nfs/dbraw/zinc/95/89/44/582958944.db2.gz	GXQXVYBKXGFOFD-SSDOTTSWSA-N	-1	1	266.219	-0.330	20	30		CBEDMM
N#Cc1ccc(OCC(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC000025612615	582111556	/nfs/dbraw/zinc/11/15/56/582111556.db2.gz	QFAWMSPANVVORS-UHFFFAOYSA-N	-1	1	274.236	-0.480	20	30		CBEDMM
N#CC1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCCC1	ZINC000727849800	582142224	/nfs/dbraw/zinc/14/22/24/582142224.db2.gz	KXLGSJWWOJKEJF-UHFFFAOYSA-N	-1	1	276.296	-0.121	20	30		CBEDMM
N#CCCN(CCC#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000729263324	582146221	/nfs/dbraw/zinc/14/62/21/582146221.db2.gz	QXKZVCYVRDYXBR-UHFFFAOYSA-N	-1	1	289.295	-0.417	20	30		CBEDMM
C=CCOCC(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC000732090044	582156277	/nfs/dbraw/zinc/15/62/77/582156277.db2.gz	GTYLONZPYAHIHQ-MRVPVSSYSA-N	-1	1	253.262	-0.698	20	30		CBEDMM
C[C@@H](CC#N)N(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733147821	582161648	/nfs/dbraw/zinc/16/16/48/582161648.db2.gz	HJHUVVOLJWJOHJ-VIFPVBQESA-N	-1	1	264.285	-0.313	20	30		CBEDMM
C=CCNC(=O)COC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735432600	582182450	/nfs/dbraw/zinc/18/24/50/582182450.db2.gz	QJGCDXHWAKGWCJ-UHFFFAOYSA-N	-1	1	288.267	-0.279	20	30		CBEDMM
C=CCNC(=O)COC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735432600	582182451	/nfs/dbraw/zinc/18/24/51/582182451.db2.gz	QJGCDXHWAKGWCJ-UHFFFAOYSA-N	-1	1	288.267	-0.279	20	30		CBEDMM
N#Cc1nc(NC(=O)c2cncc(O)c2)[n-]c1-c1nn[nH]n1	ZINC000737703904	582247605	/nfs/dbraw/zinc/24/76/05/582247605.db2.gz	CJQLVWKKBBNTHP-UHFFFAOYSA-N	-1	1	297.238	-0.186	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)c2cncc(O)c2)nc1-c1nn[nH]n1	ZINC000737703904	582247607	/nfs/dbraw/zinc/24/76/07/582247607.db2.gz	CJQLVWKKBBNTHP-UHFFFAOYSA-N	-1	1	297.238	-0.186	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)[C@H]2CCCOC2)nc1-c1nn[nH]n1	ZINC000737703839	582247652	/nfs/dbraw/zinc/24/76/52/582247652.db2.gz	BXWZCLFWQNAKJZ-LURJTMIESA-N	-1	1	288.271	-0.173	20	30		CBEDMM
N#Cc1ccc(C(=O)n2ncc(-c3nn[n-]n3)c2N)cn1	ZINC000737711738	582248030	/nfs/dbraw/zinc/24/80/30/582248030.db2.gz	KDWUBKIEGMQAJS-UHFFFAOYSA-N	-1	1	281.239	-0.399	20	30		CBEDMM
N#Cc1cccc(NC(=O)Cn2cnnc2-c2nn[n-]n2)c1	ZINC000737731028	582248176	/nfs/dbraw/zinc/24/81/76/582248176.db2.gz	VYZHKOATESASIU-UHFFFAOYSA-N	-1	1	295.266	-0.031	20	30		CBEDMM
CCOC(=O)[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@H](C)C1	ZINC000765595474	582328491	/nfs/dbraw/zinc/32/84/91/582328491.db2.gz	LKJZRPJOGWRKHP-HTQZYQBOSA-N	-1	1	294.311	-0.056	20	30		CBEDMM
COc1c([O-])c(C=NNCC(N)=O)ccc1[N+](=O)[O-]	ZINC000773074306	582346589	/nfs/dbraw/zinc/34/65/89/582346589.db2.gz	PXLWFOABODJXRX-UHFFFAOYSA-N	-1	1	268.229	-0.282	20	30		CBEDMM
Nc1nc(=NN=Cc2cn(CC(=O)[O-])nn2)cc(Cl)[nH]1	ZINC000778549230	582359001	/nfs/dbraw/zinc/35/90/01/582359001.db2.gz	WDIBRSROZSFYEH-UHFFFAOYSA-N	-1	1	296.678	-0.166	20	30		CBEDMM
CC[C@H]1C[C@@H](CN=NC2=NC(=O)C(=O)[N-]2)CCO1	ZINC000779784384	582362840	/nfs/dbraw/zinc/36/28/40/582362840.db2.gz	PTDCPKVWRWZDSQ-YUMQZZPRSA-N	-1	1	252.274	-0.221	20	30		CBEDMM
C#CCOCCNC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000784768837	582374887	/nfs/dbraw/zinc/37/48/87/582374887.db2.gz	OWZPWNMYFWUXCP-UHFFFAOYSA-N	-1	1	286.309	-0.433	20	30		CBEDMM
COC[C@H](NC(=O)c1ccc(C#N)c([O-])c1)C(N)=O	ZINC000785413962	582375815	/nfs/dbraw/zinc/37/58/15/582375815.db2.gz	MSMGTSREUFICLA-VIFPVBQESA-N	-1	1	263.253	-0.506	20	30		CBEDMM
C=C(CO)C(=O)Nc1cc(S(=O)(=O)NC)ccc1[O-]	ZINC000794132876	582403144	/nfs/dbraw/zinc/40/31/44/582403144.db2.gz	ZDNOZJIIOGFODO-UHFFFAOYSA-N	-1	1	286.309	-0.213	20	30		CBEDMM
COC(=O)[C@@H]1CCCC(N=NC2=NC(=O)C(=O)[N-]2)C1	ZINC000794921882	582407250	/nfs/dbraw/zinc/40/72/50/582407250.db2.gz	IADORJCQSVXTKL-ZCFIWIBFSA-N	-1	1	266.257	-0.692	20	30		CBEDMM
N#CCC1(CNC(=O)CCn2cc[n-]c(=O)c2=O)CC1	ZINC000797685817	582413740	/nfs/dbraw/zinc/41/37/40/582413740.db2.gz	WGOYUBJQENULFS-UHFFFAOYSA-N	-1	1	276.296	-0.263	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-][C@@](C)(COC)C(=O)OC	ZINC000805033984	582431734	/nfs/dbraw/zinc/43/17/34/582431734.db2.gz	SWQWOHMASXWWOX-NSHDSACASA-N	-1	1	277.342	-0.103	20	30		CBEDMM
COC[C@@H](NC(=O)c1cc([O-])cc(C#N)c1)C(N)=O	ZINC000809738791	582446352	/nfs/dbraw/zinc/44/63/52/582446352.db2.gz	JYJLMJFHJYYWPU-SNVBAGLBSA-N	-1	1	263.253	-0.506	20	30		CBEDMM
C#CCC[C@H](O)C[N-]S(=O)(=O)c1c(C)onc1N	ZINC000809844341	582446696	/nfs/dbraw/zinc/44/66/96/582446696.db2.gz	XWXGUCNNWOSFJO-QMMMGPOBSA-N	-1	1	273.314	-0.382	20	30		CBEDMM
C#CCO[N-]C(=O)Cc1c(C)nc2nc(N)nn2c1C	ZINC000812786406	582452967	/nfs/dbraw/zinc/45/29/67/582452967.db2.gz	JCQVQWNKPSRNNS-UHFFFAOYSA-N	-1	1	274.284	-0.453	20	30		CBEDMM
C#CC[C@@H](CO)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000816670909	582478722	/nfs/dbraw/zinc/47/87/22/582478722.db2.gz	ISKKXIDMAQRFPL-QMMMGPOBSA-N	-1	1	286.309	-0.698	20	30		CBEDMM
C#CCCCNc1c(-c2nn[n-]n2)c(=O)n(C)c(=O)n1C	ZINC000819693870	582538342	/nfs/dbraw/zinc/53/83/42/582538342.db2.gz	XVMPZNCRISAFHJ-UHFFFAOYSA-N	-1	1	289.299	-0.911	20	30		CBEDMM
C[C@](C#N)(CC(=O)[O-])C(=O)NCCc1nc[nH]n1	ZINC000819842081	582543940	/nfs/dbraw/zinc/54/39/40/582543940.db2.gz	IMAHQJAKIWQSKA-SNVBAGLBSA-N	-1	1	251.246	-0.532	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CCOCC1CC1)C(=O)OC	ZINC000819884326	582544921	/nfs/dbraw/zinc/54/49/21/582544921.db2.gz	LIFAXRHHSIFUTN-NSHDSACASA-N	-1	1	289.353	-0.103	20	30		CBEDMM
CC(C)(C)[C@H](C#N)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819898083	582545523	/nfs/dbraw/zinc/54/55/23/582545523.db2.gz	CLNPUQJHOJYECO-ZETCQYMHSA-N	-1	1	289.303	-0.487	20	30		CBEDMM
CN(C)c1ccc(C(N)=NOCC(=O)NCC(=O)[O-])cc1	ZINC000820547701	582574083	/nfs/dbraw/zinc/57/40/83/582574083.db2.gz	BPASPSLOPFMWEH-UHFFFAOYSA-N	-1	1	294.311	-0.410	20	30		CBEDMM
COC[C@@](C)(C#N)NC(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000821680333	582615107	/nfs/dbraw/zinc/61/51/07/582615107.db2.gz	GLRUHGGWFMNWEQ-GFCCVEGCSA-N	-1	1	287.283	-0.080	20	30		CBEDMM
COC[C@@](C)(C#N)NC(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000821680333	582615109	/nfs/dbraw/zinc/61/51/09/582615109.db2.gz	GLRUHGGWFMNWEQ-GFCCVEGCSA-N	-1	1	287.283	-0.080	20	30		CBEDMM
Cc1cc(C)n(N=Cc2cnnn2C)c(=O)c1-c1nn[n-]n1	ZINC000822198892	582628704	/nfs/dbraw/zinc/62/87/04/582628704.db2.gz	NCZUHMABLCECFO-UHFFFAOYSA-N	-1	1	299.298	-0.344	20	30		CBEDMM
C#CCCn1cc(C(=O)OC)cc(-c2nn[n-]n2)c1=O	ZINC000823845449	582681640	/nfs/dbraw/zinc/68/16/40/582681640.db2.gz	SNCOOZVZDNTERJ-UHFFFAOYSA-N	-1	1	273.252	-0.162	20	30		CBEDMM
C=CCNC(=O)CNc1cccc(-c2nnn[n-]2)n1	ZINC000823920154	582682802	/nfs/dbraw/zinc/68/28/02/582682802.db2.gz	YGLFAYHMRQJLOS-UHFFFAOYSA-N	-1	1	259.273	-0.024	20	30		CBEDMM
C=CCNC(=O)CNc1cccc(-c2nn[n-]n2)n1	ZINC000823920154	582682804	/nfs/dbraw/zinc/68/28/04/582682804.db2.gz	YGLFAYHMRQJLOS-UHFFFAOYSA-N	-1	1	259.273	-0.024	20	30		CBEDMM
C[C@H](C#N)NS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000824033778	582685716	/nfs/dbraw/zinc/68/57/16/582685716.db2.gz	ARNVWOMLHIJYOM-ZCFIWIBFSA-N	-1	1	279.285	-0.548	20	30		CBEDMM
C[C@H](C#N)NS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000824033778	582685717	/nfs/dbraw/zinc/68/57/17/582685717.db2.gz	ARNVWOMLHIJYOM-ZCFIWIBFSA-N	-1	1	279.285	-0.548	20	30		CBEDMM
CC(C)NC(=O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000824304608	582692955	/nfs/dbraw/zinc/69/29/55/582692955.db2.gz	CQIHLUZGVJBZJA-UHFFFAOYSA-N	-1	1	260.261	-0.541	20	30		CBEDMM
CCN(CCC#N)C(=O)Cn1ccnc1-c1nnn[n-]1	ZINC000825419123	582736162	/nfs/dbraw/zinc/73/61/62/582736162.db2.gz	HQVKDKZKAIKICM-UHFFFAOYSA-N	-1	1	274.288	-0.175	20	30		CBEDMM
CCN(CCC#N)C(=O)Cn1ccnc1-c1nn[n-]n1	ZINC000825419123	582736165	/nfs/dbraw/zinc/73/61/65/582736165.db2.gz	HQVKDKZKAIKICM-UHFFFAOYSA-N	-1	1	274.288	-0.175	20	30		CBEDMM
N#CCCN(CCC#N)C(=O)Cn1ccnc1-c1nnn[n-]1	ZINC000826381787	582769584	/nfs/dbraw/zinc/76/95/84/582769584.db2.gz	ZBJYKDCNSKKUKT-UHFFFAOYSA-N	-1	1	299.298	-0.281	20	30		CBEDMM
N#CCCN(CCC#N)C(=O)Cn1ccnc1-c1nn[n-]n1	ZINC000826381787	582769586	/nfs/dbraw/zinc/76/95/86/582769586.db2.gz	ZBJYKDCNSKKUKT-UHFFFAOYSA-N	-1	1	299.298	-0.281	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)ncn1CC(=O)NCc1ccco1	ZINC000826382949	582770451	/nfs/dbraw/zinc/77/04/51/582770451.db2.gz	BYSQRGGNTWUHLX-UHFFFAOYSA-N	-1	1	298.266	-0.156	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000826833837	582790144	/nfs/dbraw/zinc/79/01/44/582790144.db2.gz	JBHPBVARDJKRHO-XVKPBYJWSA-N	-1	1	253.262	-0.963	20	30		CBEDMM
CN1CCC[C@H]1C(=O)N1CCN(C(=O)[O-])C[C@H]1C#N	ZINC000828480951	582859228	/nfs/dbraw/zinc/85/92/28/582859228.db2.gz	KWAHAAYRNJMBLR-ZJUUUORDSA-N	-1	1	266.301	-0.205	20	30		CBEDMM
C#CCNC(=S)N1CCN([C@@H](C)CC(=O)[O-])CC1	ZINC000833365833	583064157	/nfs/dbraw/zinc/06/41/57/583064157.db2.gz	TWKPBQIRZGYUKQ-JTQLQIEISA-N	-1	1	269.370	-0.025	20	30		CBEDMM
C#CCNC(=O)N1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833365394	583064236	/nfs/dbraw/zinc/06/42/36/583064236.db2.gz	HSYCDKZTPZAHGU-SNVBAGLBSA-N	-1	1	253.302	-0.190	20	30		CBEDMM
C#CCNC(=S)N1CCN([C@H](C)CC(=O)[O-])CC1	ZINC000833365834	583064193	/nfs/dbraw/zinc/06/41/93/583064193.db2.gz	TWKPBQIRZGYUKQ-SNVBAGLBSA-N	-1	1	269.370	-0.025	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@H](C)N1CCC(O)(C(=O)[O-])CC1	ZINC000833376627	583064622	/nfs/dbraw/zinc/06/46/22/583064622.db2.gz	KQGHGPWJBPFLLY-VIFPVBQESA-N	-1	1	299.327	-0.702	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)N1CCC(O)(C(=O)[O-])CC1	ZINC000833377229	583065060	/nfs/dbraw/zinc/06/50/60/583065060.db2.gz	SCOQLAGXUPXQAR-SECBINFHSA-N	-1	1	256.302	-0.411	20	30		CBEDMM
C[C@H](C(=O)N(C)CCC#N)N1CCC([C@H](O)C(=O)[O-])CC1	ZINC000833402773	583066839	/nfs/dbraw/zinc/06/68/39/583066839.db2.gz	VRHRITHHOWMEQU-PWSUYJOCSA-N	-1	1	297.355	-0.096	20	30		CBEDMM
C[C@H](C(=O)N(C)CCC#N)N1CCC(O)(C(=O)[O-])CC1	ZINC000833402628	583066899	/nfs/dbraw/zinc/06/68/99/583066899.db2.gz	RLCMLCLUBMFDEH-SNVBAGLBSA-N	-1	1	283.328	-0.342	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C[C@@H]1CCCO1)C(=O)OC	ZINC000841541014	583171767	/nfs/dbraw/zinc/17/17/67/583171767.db2.gz	PYVZSGUROHMPJH-UWVGGRQHSA-N	-1	1	275.326	-0.350	20	30		CBEDMM
C[C@H](C#N)N(C(=O)CCn1cc[n-]c(=O)c1=O)C1CC1	ZINC000855583526	583643610	/nfs/dbraw/zinc/64/36/10/583643610.db2.gz	CRKDNFOEORZMIB-SECBINFHSA-N	-1	1	276.296	-0.170	20	30		CBEDMM
C=CCCO[N-]C(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000856032340	583653479	/nfs/dbraw/zinc/65/34/79/583653479.db2.gz	MHPBKSXBTPUVCH-UHFFFAOYSA-N	-1	1	263.257	-0.305	20	30		CBEDMM
N#Cc1c(=O)[n-]cc2c1CCCC2=NNC1=NCC(=O)N1	ZINC000863176674	583833158	/nfs/dbraw/zinc/83/31/58/583833158.db2.gz	ZJIVEJINPYKVHG-UHFFFAOYSA-N	-1	1	284.279	-0.225	20	30		CBEDMM
C#CC[C@@H](COC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000863799074	583857245	/nfs/dbraw/zinc/85/72/45/583857245.db2.gz	VRHRQOHXEHPDBC-JTQLQIEISA-N	-1	1	279.296	-0.919	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1cn(C)nc1C(F)(F)F	ZINC000867340895	583949272	/nfs/dbraw/zinc/94/92/72/583949272.db2.gz	FKTXABGLAKCXAB-ZCFIWIBFSA-N	-1	1	297.258	-0.289	20	30		CBEDMM
CCS(=O)(CC)=NS(=O)(=O)[N-]CC#CCO	ZINC000867466773	583954706	/nfs/dbraw/zinc/95/47/06/583954706.db2.gz	BYLWMFVRTHNNNB-UHFFFAOYSA-N	-1	1	268.360	-0.676	20	30		CBEDMM
C=CCC1(CN=NC2=NC(=O)C(=O)[N-]2)CCOCC1	ZINC000872360682	584055717	/nfs/dbraw/zinc/05/57/17/584055717.db2.gz	BYFIQDAMGKVSFO-UHFFFAOYSA-N	-1	1	264.285	-0.053	20	30		CBEDMM
C#CCN1CCN(C(=O)CCCc2nn[n-]n2)CC1	ZINC000874467605	584086013	/nfs/dbraw/zinc/08/60/13/584086013.db2.gz	QRUOIISIEGEJLN-UHFFFAOYSA-N	-1	1	262.317	-0.700	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)[C@H]1C[C@@H]2CC[C@H]1O2)C(=O)OC	ZINC000882252668	584311810	/nfs/dbraw/zinc/31/18/10/584311810.db2.gz	UDIDRZDFCATENI-ZDCRXTMVSA-N	-1	1	287.337	-0.209	20	30		CBEDMM
CC#CC[C@@H](CO)[N-]S(=O)(=O)N=[S@](C)(=O)N(C)C	ZINC000882312414	584313329	/nfs/dbraw/zinc/31/33/29/584313329.db2.gz	NLSYAOCSIINCTO-XYZCENFISA-N	-1	1	297.402	-0.831	20	30		CBEDMM
C#CC1(O)CN(C(=O)c2ccc3n[n-]c(=S)n3c2)C1	ZINC000890525334	584554284	/nfs/dbraw/zinc/55/42/84/584554284.db2.gz	RDXZBRFWLWBDJS-UHFFFAOYSA-N	-1	1	274.305	-0.162	20	30		CBEDMM
C#C[C@H]1CCCCN1C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000890649320	584557913	/nfs/dbraw/zinc/55/79/13/584557913.db2.gz	CEGIAFGHEGFMSE-NSHDSACASA-N	-1	1	275.308	-0.059	20	30		CBEDMM
O=C(CCc1nn[n-]n1)NCC#C[C@@H]1CCCCO1	ZINC000891111997	584573527	/nfs/dbraw/zinc/57/35/27/584573527.db2.gz	FNYGYACEMKZEEL-JTQLQIEISA-N	-1	1	263.301	-0.179	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@@H]2CC[C@H]1C2	ZINC000901060847	584844518	/nfs/dbraw/zinc/84/45/18/584844518.db2.gz	FVLNBODOPOTRSJ-OUAUKWLOSA-N	-1	1	270.354	-0.156	20	30		CBEDMM
C#CCCCS(=O)(=O)[N-]C1(CS(C)(=O)=O)COC1	ZINC000903174609	584889307	/nfs/dbraw/zinc/88/93/07/584889307.db2.gz	HDSFXCJOFPSSGO-UHFFFAOYSA-N	-1	1	295.382	-0.867	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CC[C@H](C(=O)[O-])C1	ZINC000062134182	597526769	/nfs/dbraw/zinc/52/67/69/597526769.db2.gz	YISVVXPPIPNNPN-QMMMGPOBSA-N	-1	1	255.274	-0.595	20	30		CBEDMM
CN(CC(=O)NC1(C#N)CCN(C)CC1)C(=O)[O-]	ZINC000739725802	602325469	/nfs/dbraw/zinc/32/54/69/602325469.db2.gz	PTFCEZUMTWIGGM-UHFFFAOYSA-N	-1	1	254.290	-0.300	20	30		CBEDMM
C#CCNC(=O)CN1CC[C@@H](CN(C)C(=O)[O-])C1	ZINC000738463585	602536712	/nfs/dbraw/zinc/53/67/12/602536712.db2.gz	WZIDWYQBWOZYNI-JTQLQIEISA-N	-1	1	253.302	-0.333	20	30		CBEDMM
COCCN(CC(=O)NC1(C#N)CCN(C)CC1)C(=O)[O-]	ZINC000739816750	603111762	/nfs/dbraw/zinc/11/17/62/603111762.db2.gz	BFQNDRDEOJHSGF-UHFFFAOYSA-N	-1	1	298.343	-0.283	20	30		CBEDMM
C#CCN1C[C@@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C(C)(C)C1	ZINC000977517888	613280889	/nfs/dbraw/zinc/28/08/89/613280889.db2.gz	ZAMKNTPRVUGQDC-SECBINFHSA-N	-1	1	293.327	-0.851	20	30		CBEDMM
C=CCN1CC([C@@H](C)NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC000970261850	613667025	/nfs/dbraw/zinc/66/70/25/613667025.db2.gz	NUMWLZBHPLBNAZ-SECBINFHSA-N	-1	1	292.339	-0.278	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC000998751372	656579297	/nfs/dbraw/zinc/57/92/97/656579297.db2.gz	GNVDLDUDBMWREP-IUCAKERBSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CCN(C(C)(C)C(=O)[O-])CC1	ZINC000910182269	656846440	/nfs/dbraw/zinc/84/64/40/656846440.db2.gz	WLTRBLIMLBHJER-SECBINFHSA-N	-1	1	256.302	-0.459	20	30		CBEDMM
C=CCN1CCC[C@@H](NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001008156790	657032019	/nfs/dbraw/zinc/03/20/19/657032019.db2.gz	HOYGGLGHXYLJQY-SNVBAGLBSA-N	-1	1	292.339	-0.134	20	30		CBEDMM
CC#CCN1CCC[C@@H](NC(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC001009353517	657072430	/nfs/dbraw/zinc/07/24/30/657072430.db2.gz	OIHZDNNDBWOEBN-SNVBAGLBSA-N	-1	1	293.327	-0.707	20	30		CBEDMM
CC#CCN1CC[C@H](NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC001015486784	657445567	/nfs/dbraw/zinc/44/55/67/657445567.db2.gz	HJRCZINXYFHREL-JTQLQIEISA-N	-1	1	290.323	-0.687	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CCC(c2nn[n-]n2)CC1	ZINC000913746310	657601073	/nfs/dbraw/zinc/60/10/73/657601073.db2.gz	NWKMNBDWZKCZSA-SECBINFHSA-N	-1	1	263.301	-0.056	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1CC[C@H](NCC#N)C1	ZINC001019647186	657927326	/nfs/dbraw/zinc/92/73/26/657927326.db2.gz	CZCQUJNJNVIHGL-ZETCQYMHSA-N	-1	1	293.283	-0.776	20	30		CBEDMM
N#CCN1C[C@@H](CNC(=O)c2ncccc2[O-])[C@H](O)C1	ZINC000957990435	658540493	/nfs/dbraw/zinc/54/04/93/658540493.db2.gz	MVQNMWVCINXXLN-MWLCHTKSSA-N	-1	1	276.296	-0.667	20	30		CBEDMM
C#CCN1CCC(NC(=O)NCC(=O)[N-]OC)CC1	ZINC000927220508	658930897	/nfs/dbraw/zinc/93/08/97/658930897.db2.gz	UFZNTDZZKULFET-UHFFFAOYSA-N	-1	1	268.317	-0.939	20	30		CBEDMM
C=C(C)CN1CC(NC(=O)c2[nH]c(=O)[n-]c(=O)c2OC)C1	ZINC001031249978	799463271	/nfs/dbraw/zinc/46/32/71/799463271.db2.gz	NWWOSROISCUXDV-UHFFFAOYSA-N	-1	1	294.311	-0.114	20	30		CBEDMM
C#CCCN1CC[C@@H]1CNC(=O)c1cnc([O-])n(C)c1=O	ZINC001038583652	801215178	/nfs/dbraw/zinc/21/51/78/801215178.db2.gz	OMJBSYWQQPTVBH-SNVBAGLBSA-N	-1	1	290.323	-0.687	20	30		CBEDMM
N#CCN1CC2(C1)CN(C(=O)c1ncccc1[O-])CCO2	ZINC001053232313	802242594	/nfs/dbraw/zinc/24/25/94/802242594.db2.gz	KUZZUAQFCJTENW-UHFFFAOYSA-N	-1	1	288.307	-0.162	20	30		CBEDMM
C#CCN(CC#C)C(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001323687179	804059230	/nfs/dbraw/zinc/05/92/30/804059230.db2.gz	LJTDDCDUYYSCQY-UHFFFAOYSA-N	-1	1	295.302	-0.625	20	30		CBEDMM
N#CCCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001323757938	804066007	/nfs/dbraw/zinc/06/60/07/804066007.db2.gz	UWNDLKIQZUPKAL-UHFFFAOYSA-N	-1	1	250.258	-0.653	20	30		CBEDMM
C#CCNC(=O)c1c([O-])[nH]c(=O)n(CC(C)C)c1=O	ZINC001324345355	804141243	/nfs/dbraw/zinc/14/12/43/804141243.db2.gz	CBDOPWPTDJRGJF-QMMMGPOBSA-N	-1	1	265.269	-0.914	20	30		CBEDMM
COC(=O)[C@H](CO)[N-]S(=O)(=O)CCCCC#N	ZINC001324907969	804208878	/nfs/dbraw/zinc/20/88/78/804208878.db2.gz	VQBIDQLCUBNWEX-QMMMGPOBSA-N	-1	1	264.303	-0.866	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccn2ncnc2c1	ZINC001155578930	815297935	/nfs/dbraw/zinc/29/79/35/815297935.db2.gz	KKRIZHIWGBHRSF-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
Cc1cc2c(c(N3CCNC[C@@H]3C#N)n1)C(=O)[N-]C2=O	ZINC001156327516	815354090	/nfs/dbraw/zinc/35/40/90/815354090.db2.gz	CMBWTTPLQICMEH-QMMMGPOBSA-N	-1	1	271.280	-0.425	20	30		CBEDMM
C=CCN1CC[C@H](NC(=O)c2[nH]nc(C)c2[O-])[C@@H](O)C1	ZINC001090199586	810441650	/nfs/dbraw/zinc/44/16/50/810441650.db2.gz	JBFXYZLGTKKLAL-UWVGGRQHSA-N	-1	1	280.328	-0.225	20	30		CBEDMM
N#CCc1ccc(C(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC001116398849	812254183	/nfs/dbraw/zinc/25/41/83/812254183.db2.gz	ZPDORVKAVHNVTM-UHFFFAOYSA-N	-1	1	258.237	-0.051	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CC[C@H](OC)C1	ZINC001121626177	813073177	/nfs/dbraw/zinc/07/31/77/813073177.db2.gz	LXJIIPQYYIRWTA-VIFPVBQESA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CC[C@H](OC)C1	ZINC001121626177	813073184	/nfs/dbraw/zinc/07/31/84/813073184.db2.gz	LXJIIPQYYIRWTA-VIFPVBQESA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=C1CCN(C(=O)[C@]2(C(=O)[O-])CNCCO2)CC1	ZINC001122119495	813120323	/nfs/dbraw/zinc/12/03/23/813120323.db2.gz	DDNRGRBWSFTYEN-LBPRGKRZSA-N	-1	1	254.286	-0.392	20	30		CBEDMM
CCNC(=O)NCC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001190578913	823825812	/nfs/dbraw/zinc/82/58/12/823825812.db2.gz	LMHWYXDJESWMIM-UHFFFAOYSA-N	-1	1	286.313	-0.251	20	30		CBEDMM
C[C@@H](C#N)CN(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1N	ZINC001142057294	814681802	/nfs/dbraw/zinc/68/18/02/814681802.db2.gz	UWJHSBMBRLDIIN-YFKPBYRVSA-N	-1	1	251.246	-0.298	20	30		CBEDMM
Cn1ccc(CC(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001142055211	814682379	/nfs/dbraw/zinc/68/23/79/814682379.db2.gz	ODHBTQZTAWQEOH-UHFFFAOYSA-N	-1	1	265.233	-0.829	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CNC(=O)c1ccco1	ZINC001142112966	814689278	/nfs/dbraw/zinc/68/92/78/814689278.db2.gz	PYHCGSCDOGSVAE-UHFFFAOYSA-N	-1	1	294.227	-0.782	20	30		CBEDMM
CC(=O)NCC(=O)N([O-])C(=N)c1ccccc1N	ZINC001142804596	814734972	/nfs/dbraw/zinc/73/49/72/814734972.db2.gz	MJRLJFAAWBSXNL-UHFFFAOYSA-N	-1	1	250.258	-0.052	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H](O)c1ccc(O)cc1	ZINC001144600244	814777440	/nfs/dbraw/zinc/77/74/40/814777440.db2.gz	SSSARUGNGADPTK-QMMMGPOBSA-N	-1	1	293.239	-0.366	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc(=O)cco1	ZINC001147598595	814903028	/nfs/dbraw/zinc/90/30/28/814903028.db2.gz	STZWDSWQPVVRSJ-UHFFFAOYSA-N	-1	1	265.185	-0.538	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@@H](O)[C@H](CO)C2)cc1[O-]	ZINC001161335034	815742932	/nfs/dbraw/zinc/74/29/32/815742932.db2.gz	BYQQLEJTVPSVQD-CMPLNLGQSA-N	-1	1	262.265	-0.311	20	30		CBEDMM
N#CC[C@]1(O)CCN(C(=O)CCc2nn[n-]n2)C1	ZINC001163162938	815862028	/nfs/dbraw/zinc/86/20/28/815862028.db2.gz	NTQOTOWMWCXVQV-JTQLQIEISA-N	-1	1	250.262	-0.991	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)Nc1cc(S(N)(=O)=O)ccc1[O-]	ZINC001295509765	816574656	/nfs/dbraw/zinc/57/46/56/816574656.db2.gz	SDWIGRIUEJXGTM-LLVKDONJSA-N	-1	1	286.309	-0.085	20	30		CBEDMM
N#Cc1ccc(C(=O)N[C@H]2CCN(O)C2=O)cc1[O-]	ZINC001298425691	816681631	/nfs/dbraw/zinc/68/16/31/816681631.db2.gz	LHQVZBDCWRNGSC-VIFPVBQESA-N	-1	1	261.237	-0.016	20	30		CBEDMM
C#C[C@H]1COCCN1C(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC001299187183	816715068	/nfs/dbraw/zinc/71/50/68/816715068.db2.gz	DMEJKMDUYHESPA-VIFPVBQESA-N	-1	1	298.320	-0.338	20	30		CBEDMM
COC[C@@H](NC(=O)c1ccc(C#N)o1)c1nn[n-]n1	ZINC001303580084	816769065	/nfs/dbraw/zinc/76/90/65/816769065.db2.gz	OVJSOIGFAPTIHW-SSDOTTSWSA-N	-1	1	262.229	-0.218	20	30		CBEDMM
COC(=O)c1coc(S(=O)(=O)[N-]CC#CCO)c1	ZINC001309633993	816832928	/nfs/dbraw/zinc/83/29/28/816832928.db2.gz	PIEBOGJEQREBGU-UHFFFAOYSA-N	-1	1	273.266	-0.660	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)N(C)CC#N)o1	ZINC001318220680	817088043	/nfs/dbraw/zinc/08/80/43/817088043.db2.gz	FCAFSYCCTMZHBW-UHFFFAOYSA-N	-1	1	257.271	-0.217	20	30		CBEDMM
N#Cc1cncnc1Nc1[n-]c(=O)nc2nc[nH]c21	ZINC001170226547	820281765	/nfs/dbraw/zinc/28/17/65/820281765.db2.gz	NUIQWKJWBWMGEW-UHFFFAOYSA-N	-1	1	254.213	-0.114	20	30		CBEDMM
C=CCOC(=O)N[C@@H]1CCCN(C(=O)Cc2nn[n-]n2)C1	ZINC001176842805	820466982	/nfs/dbraw/zinc/46/69/82/820466982.db2.gz	SSPIXJYPHRJMEI-SECBINFHSA-N	-1	1	294.315	-0.355	20	30		CBEDMM
C[C@@H]1OCC[C@@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001178956771	820612215	/nfs/dbraw/zinc/61/22/15/820612215.db2.gz	WMSYOTVKQSNONB-WHFBIAKZSA-N	-1	1	255.234	-0.380	20	30		CBEDMM
C[C@@H](C(=O)N([O-])C(=N)c1nonc1N)N1CCCC1=O	ZINC001181277568	820769796	/nfs/dbraw/zinc/76/97/96/820769796.db2.gz	WZAKXSUHTCZRFV-YFKPBYRVSA-N	-1	1	282.260	-0.794	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1CC2(C1)OCCO2	ZINC001181504575	820790917	/nfs/dbraw/zinc/79/09/17/820790917.db2.gz	OFNMWHZITDOBIJ-UHFFFAOYSA-N	-1	1	283.244	-0.652	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(=O)[nH]n1	ZINC001181682809	820810892	/nfs/dbraw/zinc/81/08/92/820810892.db2.gz	FPZJLJJMHPLXJK-VKHMYHEASA-N	-1	1	265.189	-0.888	20	30		CBEDMM
COC1(OC)CC(C(=O)N([O-])C(=N)c2nonc2N)C1	ZINC001182468838	820922202	/nfs/dbraw/zinc/92/22/02/820922202.db2.gz	PUBHVUCAFAUUOO-UHFFFAOYSA-N	-1	1	285.260	-0.406	20	30		CBEDMM
CC(C)(C)[C@H](O)C(=O)N([O-])C(=N)c1nonc1N	ZINC001182739779	820940351	/nfs/dbraw/zinc/94/03/51/820940351.db2.gz	ZXDMSABXMYCVDG-RXMQYKEDSA-N	-1	1	257.250	-0.398	20	30		CBEDMM
CC(C)N1CC[C@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001182829986	820949448	/nfs/dbraw/zinc/94/94/48/820949448.db2.gz	MNOOBFBEYMNIJK-LURJTMIESA-N	-1	1	268.277	-0.322	20	30		CBEDMM
CCCCC(=O)NCC(=O)N([O-])C(=N)c1nonc1N	ZINC001183264301	820986315	/nfs/dbraw/zinc/98/63/15/820986315.db2.gz	DXPLLHGMHKQAIK-UHFFFAOYSA-N	-1	1	284.276	-0.499	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CCCC[C@H]1CO	ZINC001184154114	821056342	/nfs/dbraw/zinc/05/63/42/821056342.db2.gz	LMDBKFOBIVIVGA-NKWVEPMBSA-N	-1	1	283.288	-0.006	20	30		CBEDMM
CC(=O)[C@H](C)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001184335128	821070052	/nfs/dbraw/zinc/07/00/52/821070052.db2.gz	PQKFDHHTLRGAHT-SCSAIBSYSA-N	-1	1	255.234	-0.190	20	30		CBEDMM
N#C[C@H]1C[C@H]1C(=O)Nc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001186985855	821209933	/nfs/dbraw/zinc/20/99/33/821209933.db2.gz	RBYWJKGGJNTVOY-QWWZWVQMSA-N	-1	1	260.213	-0.186	20	30		CBEDMM
COc1ccc(C(=NS(=O)(=O)c2cnc[n-]2)NO)nc1	ZINC001187779884	822294731	/nfs/dbraw/zinc/29/47/31/822294731.db2.gz	JKFNKTPGFPDKBK-UHFFFAOYSA-N	-1	1	297.296	-0.072	20	30		CBEDMM
COc1ccc(C(=NS(=O)(=O)c2c[n-]cn2)NO)nc1	ZINC001187779884	822294745	/nfs/dbraw/zinc/29/47/45/822294745.db2.gz	JKFNKTPGFPDKBK-UHFFFAOYSA-N	-1	1	297.296	-0.072	20	30		CBEDMM
C[C@H]1CN(O)C(=O)[C@H]1[N-]S(=O)(=O)c1nccs1	ZINC001187918275	822309265	/nfs/dbraw/zinc/30/92/65/822309265.db2.gz	ZCVCRYXXMVFXMM-WDSKDSINSA-N	-1	1	277.327	-0.343	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc(F)c[nH]1	ZINC001188475769	822344578	/nfs/dbraw/zinc/34/45/78/822344578.db2.gz	QALPQBXUWVURHN-UHFFFAOYSA-N	-1	1	254.181	-0.024	20	30		CBEDMM
C=C[C@H]1C[C@]1([N-]S(=O)(=O)CC#N)C(=O)OCC	ZINC001192995977	823997723	/nfs/dbraw/zinc/99/77/23/823997723.db2.gz	OBZCXHBTWRMTIP-WCBMZHEXSA-N	-1	1	258.299	-0.063	20	30		CBEDMM
CCOC(=O)c1noc(C[N-]S(=O)(=O)[C@H](C)C#N)n1	ZINC001193182021	824012229	/nfs/dbraw/zinc/01/22/29/824012229.db2.gz	JNPPXQZBYBPOAM-ZCFIWIBFSA-N	-1	1	288.285	-0.422	20	30		CBEDMM
Cc1ccc(=O)[nH]c1C(=O)N([O-])C(=N)c1nonc1N	ZINC001193183853	824014555	/nfs/dbraw/zinc/01/45/55/824014555.db2.gz	NSJYGTLDYNHDRZ-UHFFFAOYSA-N	-1	1	278.228	-0.082	20	30		CBEDMM
COC(=O)c1cc(C(=O)N([O-])C(=N)c2nonc2N)[nH]n1	ZINC001194279467	824067242	/nfs/dbraw/zinc/06/72/42/824067242.db2.gz	VRIFSZMECUFIPD-UHFFFAOYSA-N	-1	1	295.215	-0.982	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)Cc1cccnc1	ZINC001197485236	824192741	/nfs/dbraw/zinc/19/27/41/824192741.db2.gz	FDKWCOQWEHAMFR-SNVBAGLBSA-N	-1	1	283.309	-0.044	20	30		CBEDMM
CN(C)c1cccnc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001198221931	824221193	/nfs/dbraw/zinc/22/11/93/824221193.db2.gz	QPUHGIADHHFLEM-UHFFFAOYSA-N	-1	1	291.271	-0.030	20	30		CBEDMM
COc1nccc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001199319676	824261037	/nfs/dbraw/zinc/26/10/37/824261037.db2.gz	VYHGWWRPYPWGLL-UHFFFAOYSA-N	-1	1	279.216	-0.693	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@@H]1CN(Cc2nc(=O)n(C)[n-]2)C[C@H]1C	ZINC001206641642	824404672	/nfs/dbraw/zinc/40/46/72/824404672.db2.gz	XDPNQBCECISBGM-IVZWLZJFSA-N	-1	1	292.343	-0.795	20	30		CBEDMM
COC(=O)[C@H](CCO)Oc1nccc(/C=N/[O-])n1	ZINC001218216890	824565748	/nfs/dbraw/zinc/56/57/48/824565748.db2.gz	OHTIZETXEUZZKD-UGZWPXFQSA-N	-1	1	255.230	-0.413	20	30		CBEDMM
CN1CCO[C@H](COc2nccc(/C=N/[O-])n2)C1	ZINC001226256112	825274034	/nfs/dbraw/zinc/27/40/34/825274034.db2.gz	ORUGMGHDHSOBFF-FYTLYHSASA-N	-1	1	252.274	-0.006	20	30		CBEDMM
C=C[C@H](Oc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1)C(=O)OC	ZINC001227431864	825302339	/nfs/dbraw/zinc/30/23/39/825302339.db2.gz	ZPVNKSPWHYQZKP-BYPYZUCNSA-N	-1	1	266.213	-0.130	20	30		CBEDMM
C=C[C@H](Oc1nc2[nH]c(=O)[nH]c([O-])c-2n1)C(=O)OC	ZINC001227431864	825302345	/nfs/dbraw/zinc/30/23/45/825302345.db2.gz	ZPVNKSPWHYQZKP-BYPYZUCNSA-N	-1	1	266.213	-0.130	20	30		CBEDMM
C=C[C@H](Oc1nc2c([n-]1)[nH]c(=O)[nH]c2=O)C(=O)OC	ZINC001227431864	825302350	/nfs/dbraw/zinc/30/23/50/825302350.db2.gz	ZPVNKSPWHYQZKP-BYPYZUCNSA-N	-1	1	266.213	-0.130	20	30		CBEDMM
C#C[C@H](Oc1c(C(N)=O)nc[n-]c1=O)C(=O)OCC	ZINC001234472707	825468249	/nfs/dbraw/zinc/46/82/49/825468249.db2.gz	YAKSMTGMTSVVFH-LURJTMIESA-N	-1	1	265.225	-0.775	20	30		CBEDMM
C#C[C@@H](Oc1c(C(N)=O)nc[n-]c1=O)C(=O)OCC	ZINC001234472708	825469121	/nfs/dbraw/zinc/46/91/21/825469121.db2.gz	YAKSMTGMTSVVFH-ZCFIWIBFSA-N	-1	1	265.225	-0.775	20	30		CBEDMM
COCC(N=NC1=NC(=O)C(=O)[N-]1)C1CCOCC1	ZINC001255345486	825979447	/nfs/dbraw/zinc/97/94/47/825979447.db2.gz	XXWSIBKYSHJPEP-UHFFFAOYSA-N	-1	1	268.273	-0.983	20	30		CBEDMM
C=CC[C@H](NC(=O)[C@]1(C)C[C@H](O)CN1C)C(=O)[O-]	ZINC001262177383	826649587	/nfs/dbraw/zinc/64/95/87/826649587.db2.gz	SQWBNGSQNDTLTF-AUTRQRHGSA-N	-1	1	256.302	-0.413	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CCN([C@@H](C)CC(=O)[O-])CC1	ZINC001262178265	826650831	/nfs/dbraw/zinc/65/08/31/826650831.db2.gz	WISXVTRTMWKDTL-UWVGGRQHSA-N	-1	1	256.302	-0.459	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1C[C@@H]2COC[C@@H]2C1	ZINC001262990975	826730266	/nfs/dbraw/zinc/73/02/66/826730266.db2.gz	VMHHODZFKALRRK-DTORHVGOSA-N	-1	1	288.315	-0.273	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1C[C@@H]2COC[C@@H]2C1	ZINC001262990975	826730274	/nfs/dbraw/zinc/73/02/74/826730274.db2.gz	VMHHODZFKALRRK-DTORHVGOSA-N	-1	1	288.315	-0.273	20	30		CBEDMM
C#CCN(CC)c1nnc(Cc2nnn[n-]2)n1CCOC	ZINC001263242312	826757263	/nfs/dbraw/zinc/75/72/63/826757263.db2.gz	IAJCMOUFPIPUFR-UHFFFAOYSA-N	-1	1	290.331	-0.512	20	30		CBEDMM
C#CCN(CC)c1nnc(Cc2nn[n-]n2)n1CCOC	ZINC001263242312	826757265	/nfs/dbraw/zinc/75/72/65/826757265.db2.gz	IAJCMOUFPIPUFR-UHFFFAOYSA-N	-1	1	290.331	-0.512	20	30		CBEDMM
C=CC(C)(C)C(=O)NC1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001267655567	827192838	/nfs/dbraw/zinc/19/28/38/827192838.db2.gz	UKGNXLCWXBIMCB-UHFFFAOYSA-N	-1	1	279.344	-0.379	20	30		CBEDMM
C=CC(C)(C)C(=O)NC[C@@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001268315691	827295210	/nfs/dbraw/zinc/29/52/10/827295210.db2.gz	CYAIPEJNWPHLHJ-QMMMGPOBSA-N	-1	1	283.332	-0.711	20	30		CBEDMM
CC[C@H](CNC(=O)CSCC#N)NCc1n[nH]c(=O)[n-]1	ZINC001269371157	827500442	/nfs/dbraw/zinc/50/04/42/827500442.db2.gz	BQSOJRWUKPXHAP-MRVPVSSYSA-N	-1	1	298.372	-0.249	20	30		CBEDMM
C#CCOCCC(=O)N[C@@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001275149886	828062380	/nfs/dbraw/zinc/06/23/80/828062380.db2.gz	PSVCRSULVUNBBP-VIFPVBQESA-N	-1	1	281.316	-0.856	20	30		CBEDMM
CC#CCN(C)[C@H](C)CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001275873143	828119727	/nfs/dbraw/zinc/11/97/27/828119727.db2.gz	HYVILFYJXJFPSZ-MRVPVSSYSA-N	-1	1	279.300	-0.644	20	30		CBEDMM
C#CC[C@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001331189767	886719741	/nfs/dbraw/zinc/71/97/41/886719741.db2.gz	SKQIEKKZXDZMCF-ZCFIWIBFSA-N	-1	1	267.241	-0.990	20	30		CBEDMM
Cn1c(=O)[n-]c(NCCN2CC=CC2)c(C#N)c1=O	ZINC001339596705	889292880	/nfs/dbraw/zinc/29/28/80/889292880.db2.gz	PKXZVOQPSUBUSZ-UHFFFAOYSA-N	-1	1	261.285	-0.771	20	30		CBEDMM
C[C@H](CC#N)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001327925046	885527068	/nfs/dbraw/zinc/52/70/68/885527068.db2.gz	ZYINMUUMBTUPMB-HTQZYQBOSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
C#CCN(C)[C@H](C)CNC(=O)CCc1n[nH]c(=O)[n-]c1=O	ZINC001329485715	886089686	/nfs/dbraw/zinc/08/96/86/886089686.db2.gz	CFTYSRGINQVNLB-SECBINFHSA-N	-1	1	293.327	-0.715	20	30		CBEDMM
COCC(N=NC1=NCC(=O)[N-]1)C1CCOCC1	ZINC001330142766	886371805	/nfs/dbraw/zinc/37/18/05/886371805.db2.gz	MLGOCWYIDOKEAY-UHFFFAOYSA-N	-1	1	254.290	-0.509	20	30		CBEDMM
COC(=O)[C@H](C)CC=Nn1c(=O)cn[n-]c1=S	ZINC001330286212	886411935	/nfs/dbraw/zinc/41/19/35/886411935.db2.gz	NGRODQWZGKVJMQ-ZCFIWIBFSA-N	-1	1	256.287	-0.040	20	30		CBEDMM
C#CCSCC(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001332123967	887119877	/nfs/dbraw/zinc/11/98/77/887119877.db2.gz	JWVXZPVBKHDQFU-UHFFFAOYSA-N	-1	1	281.341	-0.624	20	30		CBEDMM
C#CC1(O)CN(Cc2nc3c(c(=O)[n-]2)COCC3)C1	ZINC001336478122	888772789	/nfs/dbraw/zinc/77/27/89/888772789.db2.gz	WFRJHJAJQWMSTI-UHFFFAOYSA-N	-1	1	261.281	-0.565	20	30		CBEDMM
C=C(Br)CNC(=O)[C@]1(C(=O)[O-])CNCCO1	ZINC001339874069	889336072	/nfs/dbraw/zinc/33/60/72/889336072.db2.gz	IPKGOMHXMUALDR-VIFPVBQESA-N	-1	1	293.117	-0.546	20	30		CBEDMM
C=CC[C@H]([N-]S(=O)(=O)C1COC1)C(=O)OCC	ZINC001343642122	889942573	/nfs/dbraw/zinc/94/25/73/889942573.db2.gz	BVKUAOBKYCJZGO-VIFPVBQESA-N	-1	1	263.315	-0.188	20	30		CBEDMM
C=C(C)C[C@H](NC(C)=O)C(=O)OCc1nc(=O)n(C)[n-]1	ZINC001346833343	890360287	/nfs/dbraw/zinc/36/02/87/890360287.db2.gz	AZIWMGQWSMRUPZ-VIFPVBQESA-N	-1	1	282.300	-0.378	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCOCC1	ZINC001356148899	891730822	/nfs/dbraw/zinc/73/08/22/891730822.db2.gz	SJJTVWQYOYEFSZ-UHFFFAOYSA-N	-1	1	262.277	-0.519	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCOCC1	ZINC001356148899	891730831	/nfs/dbraw/zinc/73/08/31/891730831.db2.gz	SJJTVWQYOYEFSZ-UHFFFAOYSA-N	-1	1	262.277	-0.519	20	30		CBEDMM
C=CCCSCCNC(=O)[C@@]1(C(=O)[O-])CNCCO1	ZINC001357836712	891940825	/nfs/dbraw/zinc/94/08/25/891940825.db2.gz	GWOFSVLIXNNFQL-GFCCVEGCSA-N	-1	1	288.369	-0.145	20	30		CBEDMM
N#Cc1ncn(CC(=O)N2CCC[C@@H](c3nn[n-]n3)C2)n1	ZINC001362406040	892655444	/nfs/dbraw/zinc/65/54/44/892655444.db2.gz	JMSGEXGDEAFHLN-MRVPVSSYSA-N	-1	1	287.287	-0.931	20	30		CBEDMM
C[C@H](C(=O)NC1(c2nn[n-]n2)CCC1)n1cnc(C#N)n1	ZINC001363375570	893624572	/nfs/dbraw/zinc/62/45/72/893624572.db2.gz	AAQNCSXBWJITJJ-SSDOTTSWSA-N	-1	1	287.287	-0.581	20	30		CBEDMM
Cn1c(C#N)ccc1C(=O)N1CCOC[C@H]1c1nn[n-]n1	ZINC001363511993	893751054	/nfs/dbraw/zinc/75/10/54/893751054.db2.gz	KJXYTVYTKCRURR-JTQLQIEISA-N	-1	1	287.283	-0.376	20	30		CBEDMM
C[C@H](CC#N)[N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O	ZINC001363767745	893974704	/nfs/dbraw/zinc/97/47/04/893974704.db2.gz	WHZOZORXWGWHLN-ZCFIWIBFSA-N	-1	1	272.286	-0.934	20	30		CBEDMM
N#C[C@@H]1CN(Cc2nc3c(c(=O)[n-]2)COCC3)CCO1	ZINC001364332766	894341876	/nfs/dbraw/zinc/34/18/76/894341876.db2.gz	MLUFJUZCGMJHAT-SECBINFHSA-N	-1	1	276.296	-0.021	20	30		CBEDMM
N#Cc1c[n-]n2c1nc(CN(CCO)CCCO)cc2=O	ZINC001364347812	894354204	/nfs/dbraw/zinc/35/42/04/894354204.db2.gz	DGMNSNWATUENLS-UHFFFAOYSA-N	-1	1	291.311	-0.517	20	30		CBEDMM
C=C[C@@H](O)C(=O)N[C@H](c1nn[n-]n1)c1ccccc1	ZINC001454254821	914185173	/nfs/dbraw/zinc/18/51/73/914185173.db2.gz	LDGOJKPLRAVVOL-ZJUUUORDSA-N	-1	1	259.269	-0.048	20	30		CBEDMM
C[C@H](C#N)C(=O)N(C)[C@@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001400707252	902000978	/nfs/dbraw/zinc/00/09/78/902000978.db2.gz	XTEWXNJYASOAAZ-NXEZZACHSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
Cc1cc(C#N)c(=O)[n-]c1C(=O)NCCN1CC[C@H](O)C1	ZINC001412403325	904557118	/nfs/dbraw/zinc/55/71/18/904557118.db2.gz	FPOGMVZVKQWJQQ-NSHDSACASA-N	-1	1	290.323	-0.236	20	30		CBEDMM
COC[C@H](NC(=O)c1cc(C#N)ccn1)c1nn[n-]n1	ZINC001413553150	905125168	/nfs/dbraw/zinc/12/51/68/905125168.db2.gz	KRNBJPUPNHVFKK-VIFPVBQESA-N	-1	1	273.256	-0.416	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@H](C)C1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001422712739	907981453	/nfs/dbraw/zinc/98/14/53/907981453.db2.gz	NFXPVMJZSXPQNY-BDAKNGLRSA-N	-1	1	292.343	-0.795	20	30		CBEDMM
N#CCN1CCC(CO)(NC(=O)c2ncccc2[O-])CC1	ZINC001503932479	921415627	/nfs/dbraw/zinc/41/56/27/921415627.db2.gz	SBROSXUGNFNHRI-UHFFFAOYSA-N	-1	1	290.323	-0.133	20	30		CBEDMM
C[C@@H](NCc1n[nH]c(=O)[n-]1)[C@H](C)NC(=O)C#CC1CC1	ZINC001505602114	921453666	/nfs/dbraw/zinc/45/36/66/921453666.db2.gz	DWTCQLMNJJWVDI-BDAKNGLRSA-N	-1	1	277.328	-0.094	20	30		CBEDMM
N#Cc1csc(C[N-]S(=O)(=O)c2cnc(N)nc2)n1	ZINC001434643789	910290184	/nfs/dbraw/zinc/29/01/84/910290184.db2.gz	MUKWBALVJORLHT-UHFFFAOYSA-N	-1	1	296.337	-0.135	20	30		CBEDMM
Cn1cc(S(=O)(=O)[N-]CC2(CC#N)CC2)c(=O)[nH]c1=O	ZINC001463642732	914915977	/nfs/dbraw/zinc/91/59/77/914915977.db2.gz	WZRRCGIPWRTJCA-UHFFFAOYSA-N	-1	1	298.324	-0.542	20	30		CBEDMM
N#CC[C@@]1(O)CCN(C(=O)CCCc2nn[n-]n2)C1	ZINC001469406294	915400111	/nfs/dbraw/zinc/40/01/11/915400111.db2.gz	RPXRDTJIEUUGPE-LLVKDONJSA-N	-1	1	264.289	-0.601	20	30		CBEDMM
CS(=O)(=O)C[C@H](O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC001472186695	915707885	/nfs/dbraw/zinc/70/78/85/915707885.db2.gz	YBTGJIAASYWDRI-SNVBAGLBSA-N	-1	1	298.320	-0.601	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1csnc1C(=O)OC	ZINC001475336673	915928564	/nfs/dbraw/zinc/92/85/64/915928564.db2.gz	XWEJFVWQQYIVTE-ZCFIWIBFSA-N	-1	1	290.322	-0.798	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1csnc1C(=O)OC	ZINC001475336669	915931366	/nfs/dbraw/zinc/93/13/66/915931366.db2.gz	XWEJFVWQQYIVTE-LURJTMIESA-N	-1	1	290.322	-0.798	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N(C)CCCNCC#N	ZINC001483502361	917581257	/nfs/dbraw/zinc/58/12/57/917581257.db2.gz	FXXGYGSONMSNFF-UHFFFAOYSA-N	-1	1	295.299	-0.528	20	30		CBEDMM
C=C(Cl)CN[C@@H](C)CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001491513616	919188897	/nfs/dbraw/zinc/18/88/97/919188897.db2.gz	PYVXDAGTJAQDDB-LURJTMIESA-N	-1	1	287.707	-0.257	20	30		CBEDMM
C#CCO[C@H](C)C(=O)NC[C@H](CC)NCc1n[nH]c(=O)[n-]1	ZINC001494984697	919837906	/nfs/dbraw/zinc/83/79/06/919837906.db2.gz	KCDXFUUGBPCIOG-ZJUUUORDSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NCC1(C#N)CC1	ZINC001556392710	924058421	/nfs/dbraw/zinc/05/84/21/924058421.db2.gz	FFQZOBNKDFZBPK-UHFFFAOYSA-N	-1	1	264.241	-0.070	20	30		CBEDMM
C=C(CO)C(=O)NCc1nc2c(c(=O)[n-]1)COCC2	ZINC001558048614	924150342	/nfs/dbraw/zinc/15/03/42/924150342.db2.gz	IKHYRADQFOVFAZ-UHFFFAOYSA-N	-1	1	265.269	-0.580	20	30		CBEDMM
N#Cc1c[nH]c(C(=O)NCCCc2nc(=O)[n-][nH]2)c1	ZINC000176264891	352064582	/nfs/dbraw/zinc/06/45/82/352064582.db2.gz	MKVDACLFNCDXLD-UHFFFAOYSA-N	-1	1	260.257	-0.340	20	30		CBEDMM
C=CCNC(=O)CNC(=O)c1nc2ccccc2c(=O)[n-]1	ZINC000181478068	352099977	/nfs/dbraw/zinc/09/99/77/352099977.db2.gz	GYRDPFKEWKIGAW-UHFFFAOYSA-N	-1	1	286.291	-0.045	20	30		CBEDMM
N#Cc1ccc(N2CCN(Cc3nc(=O)[n-][nH]3)CC2)nc1	ZINC000271645746	352510672	/nfs/dbraw/zinc/51/06/72/352510672.db2.gz	SURUEMMSJSXXGO-UHFFFAOYSA-N	-1	1	285.311	-0.313	20	30		CBEDMM
COC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286497924	352644800	/nfs/dbraw/zinc/64/48/00/352644800.db2.gz	DGRMYXRCQDDDPI-LURJTMIESA-N	-1	1	258.255	-0.009	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@]2(O)CCOC2)o1	ZINC000286814681	352649970	/nfs/dbraw/zinc/64/99/70/352649970.db2.gz	ADYOCGBTRNXHQD-SNVBAGLBSA-N	-1	1	272.282	-0.419	20	30		CBEDMM
CN(C)c1nc(C(=O)N2CCOC[C@H]2C#N)cc(=O)[n-]1	ZINC000338798010	353118228	/nfs/dbraw/zinc/11/82/28/353118228.db2.gz	ZMRKOCKEGCNHPN-MRVPVSSYSA-N	-1	1	277.284	-0.387	20	30		CBEDMM
C=CC[C@@H](CO)CNC(=O)CNC(=O)c1ncccc1[O-]	ZINC000342214541	353221036	/nfs/dbraw/zinc/22/10/36/353221036.db2.gz	RUIJURSYAULULX-SNVBAGLBSA-N	-1	1	293.323	-0.182	20	30		CBEDMM
C=CCN1C(=O)N=NC1SCc1nc(N)nc(N)n1	ZINC000348125015	353410972	/nfs/dbraw/zinc/41/09/72/353410972.db2.gz	UQISDKQQHNEDGC-UHFFFAOYSA-N	-1	1	280.317	-0.528	20	30		CBEDMM
C=CCNC(=O)CS(=O)(=O)c1n[n-]c(CC)n1	ZINC000350184615	353473613	/nfs/dbraw/zinc/47/36/13/353473613.db2.gz	OSTWFZMKGMRRLY-UHFFFAOYSA-N	-1	1	258.303	-0.557	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@@H](CO)C(=O)OCC	ZINC000351959376	353477909	/nfs/dbraw/zinc/47/79/09/353477909.db2.gz	RALBNSQSOWEFOC-QMMMGPOBSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
N#C[C@@]1(NC(=O)CNC(=O)c2ncccc2[O-])CCOC1	ZINC000358444098	353644389	/nfs/dbraw/zinc/64/43/89/353644389.db2.gz	PNIDIEHZTQFZHQ-ZDUSSCGKSA-N	-1	1	290.279	-0.684	20	30		CBEDMM
C=CCOC[C@@H]([N-]S(=O)(=O)N(C)CCC)C(=O)OC	ZINC000360594546	353657848	/nfs/dbraw/zinc/65/78/48/353657848.db2.gz	AZMRBHQBOKLZIN-SNVBAGLBSA-N	-1	1	294.373	-0.093	20	30		CBEDMM
CN1C[C@H]([N-]S(=O)(=O)c2ccc(C#N)o2)CC1=O	ZINC000408111605	353850672	/nfs/dbraw/zinc/85/06/72/353850672.db2.gz	DHZFTVVXKSIFET-SSDOTTSWSA-N	-1	1	269.282	-0.340	20	30		CBEDMM
C=CCN1CC[C@H](N(C)Cc2nc(=O)n(C)[n-]2)C1=O	ZINC000532204640	354589628	/nfs/dbraw/zinc/58/96/28/354589628.db2.gz	LKQCHMDJXZUGLC-VIFPVBQESA-N	-1	1	265.317	-0.673	20	30		CBEDMM
C=CCNC(=O)NC(=O)CNC1(C(=O)[O-])CCCC1	ZINC000532711562	354590272	/nfs/dbraw/zinc/59/02/72/354590272.db2.gz	GYBXQEPTLDZRBU-UHFFFAOYSA-N	-1	1	269.301	-0.015	20	30		CBEDMM
COC(=O)C[C@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000599461492	355491708	/nfs/dbraw/zinc/49/17/08/355491708.db2.gz	HTJDRJYTMGEXQP-ZETCQYMHSA-N	-1	1	288.281	-0.646	20	30		CBEDMM
N#C[C@@]1(F)CCN(C(=O)CCCc2nn[n-]n2)C1	ZINC000602139718	355633707	/nfs/dbraw/zinc/63/37/07/355633707.db2.gz	HZMIKBXWQYWWBR-JTQLQIEISA-N	-1	1	252.253	-0.013	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCC[C@@H](c2nn[n-]n2)C1	ZINC000612814338	355851598	/nfs/dbraw/zinc/85/15/98/355851598.db2.gz	BHMHDTXQDKEOMP-KCJUWKMLSA-N	-1	1	251.290	-0.157	20	30		CBEDMM
CCc1nn(Cc2nc(=O)n(C)[n-]2)c(=O)c(C#N)c1CC	ZINC000329432419	202334207	/nfs/dbraw/zinc/33/42/07/202334207.db2.gz	KNMZRXSAYLWXGK-UHFFFAOYSA-N	-1	1	288.311	-0.290	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCN(C(=O)CO)CC2)cc1[O-]	ZINC000331276967	203676981	/nfs/dbraw/zinc/67/69/81/203676981.db2.gz	RPEBNTJJBMKZRK-UHFFFAOYSA-N	-1	1	289.291	-0.459	20	30		CBEDMM
Cn1cnc(CC[N-]S(=O)(=O)c2ccc(C#N)o2)n1	ZINC000344189912	217089718	/nfs/dbraw/zinc/08/97/18/217089718.db2.gz	PPUGEYNBDPTOOR-UHFFFAOYSA-N	-1	1	281.297	-0.199	20	30		CBEDMM
CS(=O)(=O)CCC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344305768	217143355	/nfs/dbraw/zinc/14/33/55/217143355.db2.gz	VVQGBVIWKYQCNK-UHFFFAOYSA-N	-1	1	292.338	-0.136	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H](O)[C@H]2CCOC2)o1	ZINC000344527112	217222591	/nfs/dbraw/zinc/22/25/91/217222591.db2.gz	ACBCNBWKSMJDHG-WPRPVWTQSA-N	-1	1	286.309	-0.173	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CNC(=O)C2)o1	ZINC000344664969	217267833	/nfs/dbraw/zinc/26/78/33/217267833.db2.gz	KPOBNSVPZBOPMO-ZCFIWIBFSA-N	-1	1	255.255	-0.682	20	30		CBEDMM
CCOC(=O)[C@@H](CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344717883	217287658	/nfs/dbraw/zinc/28/76/58/217287658.db2.gz	RZZWTNHJTAZSEG-MRVPVSSYSA-N	-1	1	288.281	-0.646	20	30		CBEDMM
COC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)OC	ZINC000344703216	217281519	/nfs/dbraw/zinc/28/15/19/217281519.db2.gz	MYSRNCGKJQFOAG-MRVPVSSYSA-N	-1	1	288.281	-0.382	20	30		CBEDMM
C#CCO[N-]C(=O)[C@@H]1CCCN(S(=O)(=O)CC)C1	ZINC000291339325	372959673	/nfs/dbraw/zinc/95/96/73/372959673.db2.gz	VSMGKARAUBSVHL-SNVBAGLBSA-N	-1	1	274.342	-0.271	20	30		CBEDMM
C#CCN(C)C(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000191147519	220234038	/nfs/dbraw/zinc/23/40/38/220234038.db2.gz	WRNIEGVUPKGBCK-UHFFFAOYSA-N	-1	1	256.283	-0.107	20	30		CBEDMM
CCOC(=O)[C@H](CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC000356958411	248304199	/nfs/dbraw/zinc/30/41/99/248304199.db2.gz	XWNUAELGXHESHW-JTQLQIEISA-N	-1	1	278.264	-0.082	20	30		CBEDMM
Cn1nnnc1CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000357100522	248322820	/nfs/dbraw/zinc/32/28/20/248322820.db2.gz	CQCJKQQWKAYVAZ-UHFFFAOYSA-N	-1	1	258.241	-0.283	20	30		CBEDMM
CS(=O)(=O)NCCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442626801	208357273	/nfs/dbraw/zinc/35/72/73/208357273.db2.gz	WHZKHDXQOUZXDB-UHFFFAOYSA-N	-1	1	283.309	-0.457	20	30		CBEDMM
C[C@H](CNC(=O)c1ccc(C#N)c([O-])c1)S(N)(=O)=O	ZINC000442681395	208359990	/nfs/dbraw/zinc/35/99/90/208359990.db2.gz	RDYOETCCPKVXGK-SSDOTTSWSA-N	-1	1	283.309	-0.329	20	30		CBEDMM
CNS(=O)(=O)CCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442822733	208367685	/nfs/dbraw/zinc/36/76/85/208367685.db2.gz	PNTIPMZNDLZLBZ-UHFFFAOYSA-N	-1	1	283.309	-0.457	20	30		CBEDMM
N#Cc1ccc(C(=O)N2C[C@H](O)C[C@H]2CO)cc1[O-]	ZINC000442807513	208367909	/nfs/dbraw/zinc/36/79/09/208367909.db2.gz	DJUZIQVRDVRMBZ-WDEREUQCSA-N	-1	1	262.265	-0.168	20	30		CBEDMM
CN(CCC#N)S(=O)(=O)[N-]CC(F)(F)CO	ZINC000332474248	220381775	/nfs/dbraw/zinc/38/17/75/220381775.db2.gz	MMZBFEWWIBECQM-UHFFFAOYSA-N	-1	1	257.262	-0.706	20	30		CBEDMM
CCN(CCC#N)S(=O)(=O)[N-][C@H](COC)C(=O)OC	ZINC000336895734	220387841	/nfs/dbraw/zinc/38/78/41/220387841.db2.gz	MZXGEYQGVFSYDR-SECBINFHSA-N	-1	1	293.345	-0.756	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@H](CC(=O)OC)C(=O)OC	ZINC000280478000	419609080	/nfs/dbraw/zinc/60/90/80/419609080.db2.gz	AAYCXFPAGZKHIP-MRVPVSSYSA-N	-1	1	279.314	-0.413	20	30		CBEDMM
CN(C)S(=O)(=O)CCNC(=O)c1ccc(C#N)c([O-])c1	ZINC000359788853	419987814	/nfs/dbraw/zinc/98/78/14/419987814.db2.gz	ODKCFNJXJIHSSA-UHFFFAOYSA-N	-1	1	297.336	-0.115	20	30		CBEDMM
C#CCN(CC#N)C(=O)c1cc(=O)[n-]c(N(C)C)n1	ZINC000490984468	261280083	/nfs/dbraw/zinc/28/00/83/261280083.db2.gz	GKGKNHNQHSEGFW-UHFFFAOYSA-N	-1	1	259.269	-0.153	20	30		CBEDMM
C#CCn1ccc(CN(CC)Cc2nc(=O)n(C)[n-]2)n1	ZINC000491816179	332367168	/nfs/dbraw/zinc/36/71/68/332367168.db2.gz	MPQQTXYGWDAVLS-UHFFFAOYSA-N	-1	1	274.328	-0.040	20	30		CBEDMM
Cn1nccc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000731154769	582152228	/nfs/dbraw/zinc/15/22/28/582152228.db2.gz	CANVIECVBSZHOW-UHFFFAOYSA-N	-1	1	258.245	-0.389	20	30		CBEDMM
N#CCOc1ccc(CC(=O)NCc2nn[n-]n2)cc1	ZINC000732159666	582156999	/nfs/dbraw/zinc/15/69/99/582156999.db2.gz	VUIUQSJDGOYPKZ-UHFFFAOYSA-N	-1	1	272.268	-0.039	20	30		CBEDMM
CN1CCC(C#N)(NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])CC1	ZINC000737508233	582240609	/nfs/dbraw/zinc/24/06/09/582240609.db2.gz	GJNLVDFJRLQGGS-BDAKNGLRSA-N	-1	1	251.286	-0.189	20	30		CBEDMM
NC(=O)c1cccc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)c1	ZINC000755705568	582302177	/nfs/dbraw/zinc/30/21/77/582302177.db2.gz	XUWGILFMMFOICV-UHFFFAOYSA-N	-1	1	297.278	-0.023	20	30		CBEDMM
C=C(C)COCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000762328535	582317262	/nfs/dbraw/zinc/31/72/62/582317262.db2.gz	NIWBYHWZPIKFRN-UHFFFAOYSA-N	-1	1	281.312	-0.364	20	30		CBEDMM
COCCC(N=NC1=NC(=O)C(=O)[N-]1)C1CCOCC1	ZINC000764908479	582325056	/nfs/dbraw/zinc/32/50/56/582325056.db2.gz	ULQHNSVFHWNEBJ-UHFFFAOYSA-N	-1	1	282.300	-0.593	20	30		CBEDMM
CC1(C)C(N=NC2=NC(=O)C(=O)[N-]2)[C@H]2CCCO[C@H]21	ZINC000765595519	582328457	/nfs/dbraw/zinc/32/84/57/582328457.db2.gz	MKEUDZFQCVYJAE-HTRCEHHLSA-N	-1	1	264.285	-0.221	20	30		CBEDMM
N#C[C@@]1(F)CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000786232423	582378318	/nfs/dbraw/zinc/37/83/18/582378318.db2.gz	GAHKMTXAFYTHIY-LBPRGKRZSA-N	-1	1	280.259	-0.609	20	30		CBEDMM
NC(=O)c1ccccc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000788713698	582386839	/nfs/dbraw/zinc/38/68/39/582386839.db2.gz	HFNIVOINCPMTRE-UHFFFAOYSA-N	-1	1	297.278	-0.023	20	30		CBEDMM
C=CCN(CCOC)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000791353920	582393030	/nfs/dbraw/zinc/39/30/30/582393030.db2.gz	CZMZLXIFSUVBPQ-UHFFFAOYSA-N	-1	1	281.312	-0.412	20	30		CBEDMM
Cn1[n-]cc2c(=NC(=O)NCC(=O)NCC#N)ccnc1-2	ZINC000806487021	582437009	/nfs/dbraw/zinc/43/70/09/582437009.db2.gz	NLVJHKFLVGUJSN-UHFFFAOYSA-N	-1	1	287.283	-0.897	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@H]2CCOC2=O)CCC1	ZINC000809804781	582446452	/nfs/dbraw/zinc/44/64/52/582446452.db2.gz	KCXUKPQLXSWIRK-QMMMGPOBSA-N	-1	1	258.299	-0.085	20	30		CBEDMM
CNS(=O)(=O)c1ccc([O-])c(NC(=O)C=NOC)c1	ZINC000812361578	582452210	/nfs/dbraw/zinc/45/22/10/582452210.db2.gz	FMYGFCKOOHDIGV-UHFFFAOYSA-N	-1	1	287.297	-0.129	20	30		CBEDMM
Cn1ncc(C=NN=C2[N-]S(=O)(=O)c3ccccc32)n1	ZINC000814798631	582458346	/nfs/dbraw/zinc/45/83/46/582458346.db2.gz	JYXSPFWEJBHGRP-UHFFFAOYSA-N	-1	1	290.308	-0.112	20	30		CBEDMM
C#CCN1CCN(C(=O)CN[C@H](C(=O)[O-])[C@@H](C)CC)CC1	ZINC000819700881	582538385	/nfs/dbraw/zinc/53/83/85/582538385.db2.gz	MXAMHAWJIOIUEX-JSGCOSHPSA-N	-1	1	295.383	-0.147	20	30		CBEDMM
C#CCNC(=O)COC(=O)c1ccc(-c2nnn[n-]2)s1	ZINC000819701473	582538651	/nfs/dbraw/zinc/53/86/51/582538651.db2.gz	IUYVBAQXTNMRKH-UHFFFAOYSA-N	-1	1	291.292	-0.166	20	30		CBEDMM
C#CCNC(=O)COC(=O)c1ccc(-c2nn[n-]n2)s1	ZINC000819701473	582538652	/nfs/dbraw/zinc/53/86/52/582538652.db2.gz	IUYVBAQXTNMRKH-UHFFFAOYSA-N	-1	1	291.292	-0.166	20	30		CBEDMM
C[C@@](C#N)(CC(=O)[O-])C(=O)NCCc1nc[nH]n1	ZINC000819842080	582543962	/nfs/dbraw/zinc/54/39/62/582543962.db2.gz	IMAHQJAKIWQSKA-JTQLQIEISA-N	-1	1	251.246	-0.532	20	30		CBEDMM
C[C@H](C#N)CNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000819856328	582544183	/nfs/dbraw/zinc/54/41/83/582544183.db2.gz	IKIXQSPWJAASLV-SSDOTTSWSA-N	-1	1	293.312	-0.300	20	30		CBEDMM
C[C@H](C#N)CNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000819856328	582544187	/nfs/dbraw/zinc/54/41/87/582544187.db2.gz	IKIXQSPWJAASLV-SSDOTTSWSA-N	-1	1	293.312	-0.300	20	30		CBEDMM
C[C@H](CNC(=O)[C@@](C)(C#N)CC(=O)[O-])N1CCN(C)CC1	ZINC000820095657	582551923	/nfs/dbraw/zinc/55/19/23/582551923.db2.gz	LECNOJRPNICLPO-BXUZGUMPSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
COCCN1CC[C@@H](NC(=O)[C@@](C)(C#N)CC(=O)[O-])C1	ZINC000820730260	582581944	/nfs/dbraw/zinc/58/19/44/582581944.db2.gz	OYQFOVVPHMJFEA-ZWNOBZJWSA-N	-1	1	283.328	-0.172	20	30		CBEDMM
CCC[C@H](C#N)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000821007978	582590416	/nfs/dbraw/zinc/59/04/16/582590416.db2.gz	GAFIPSPQSRSXIW-SSDOTTSWSA-N	-1	1	275.276	-0.733	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)nc(N)n1CCCCCO	ZINC000822815714	582649052	/nfs/dbraw/zinc/64/90/52/582649052.db2.gz	YHDCBMMNOMJUOS-UHFFFAOYSA-N	-1	1	262.277	-0.320	20	30		CBEDMM
C=CCCCn1c(=O)c(-c2nn[n-]n2)cn(C)c1=O	ZINC000823899094	582682110	/nfs/dbraw/zinc/68/21/10/582682110.db2.gz	LAEGXDMQKGNGBD-UHFFFAOYSA-N	-1	1	262.273	-0.307	20	30		CBEDMM
CC(C)OC[C@@H](O)Cn1cnc(C#N)c1-c1nn[n-]n1	ZINC000824309190	582693458	/nfs/dbraw/zinc/69/34/58/582693458.db2.gz	IGCALBJHQFDBAX-QMMMGPOBSA-N	-1	1	277.288	-0.279	20	30		CBEDMM
C[C@@H]1OCC[C@H]1C(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000825019305	582720313	/nfs/dbraw/zinc/72/03/13/582720313.db2.gz	DBLYKLKAIJQIGC-NTSWFWBYSA-N	-1	1	288.271	-0.175	20	30		CBEDMM
COC(=O)CN(CC#N)Cc1ccc(-c2nnn[n-]2)o1	ZINC000826138265	582761338	/nfs/dbraw/zinc/76/13/38/582761338.db2.gz	MWVULOVSZAIZCK-UHFFFAOYSA-N	-1	1	276.256	-0.042	20	30		CBEDMM
COC(=O)CN(CC#N)Cc1ccc(-c2nn[n-]n2)o1	ZINC000826138265	582761340	/nfs/dbraw/zinc/76/13/40/582761340.db2.gz	MWVULOVSZAIZCK-UHFFFAOYSA-N	-1	1	276.256	-0.042	20	30		CBEDMM
Cc1cc(C)n(N=Cc2cn(C)nn2)c(=O)c1-c1nn[n-]n1	ZINC000826265515	582765084	/nfs/dbraw/zinc/76/50/84/582765084.db2.gz	BZXAUUCPMAFTMN-UHFFFAOYSA-N	-1	1	299.298	-0.344	20	30		CBEDMM
Cc1cc(NC(=O)Cn2cnc(-c3nn[n-]n3)c2C#N)no1	ZINC000826270222	582765166	/nfs/dbraw/zinc/76/51/66/582765166.db2.gz	QPEIKVFJHGHSHZ-UHFFFAOYSA-N	-1	1	299.254	-0.130	20	30		CBEDMM
Cc1onc(CC(=O)NC[C@@H](C)C#N)c1-c1nnn[n-]1	ZINC000826346160	582767517	/nfs/dbraw/zinc/76/75/17/582767517.db2.gz	DXSYIFSPXSWYGG-LURJTMIESA-N	-1	1	275.272	-0.019	20	30		CBEDMM
Cc1onc(CC(=O)NC[C@@H](C)C#N)c1-c1nn[n-]n1	ZINC000826346160	582767519	/nfs/dbraw/zinc/76/75/19/582767519.db2.gz	DXSYIFSPXSWYGG-LURJTMIESA-N	-1	1	275.272	-0.019	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)[C@H]2CCCO2)nc1-c1nn[nH]n1	ZINC000826382509	582770269	/nfs/dbraw/zinc/77/02/69/582770269.db2.gz	HTXRKPPYIAPNAF-ZCFIWIBFSA-N	-1	1	274.244	-0.421	20	30		CBEDMM
N#Cc1ccc(C(=O)n2ncc(-c3nn[n-]n3)c2N)[nH]1	ZINC000826384921	582770410	/nfs/dbraw/zinc/77/04/10/582770410.db2.gz	PCTAUIAPTCDOTF-UHFFFAOYSA-N	-1	1	269.228	-0.466	20	30		CBEDMM
CN1CCC[C@H]1C(=O)N1CCN(C(=O)[O-])C[C@@H]1C#N	ZINC000828480949	582859193	/nfs/dbraw/zinc/85/91/93/582859193.db2.gz	KWAHAAYRNJMBLR-UWVGGRQHSA-N	-1	1	266.301	-0.205	20	30		CBEDMM
N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)CCc1nc[nH]n1	ZINC000831082824	582955771	/nfs/dbraw/zinc/95/57/71/582955771.db2.gz	RUJNXDBGGLVXJV-QMMMGPOBSA-N	-1	1	278.272	-0.548	20	30		CBEDMM
Cc1nnc(SCC(=O)N(CC#N)CC(=O)[O-])[nH]1	ZINC000832990532	583050735	/nfs/dbraw/zinc/05/07/35/583050735.db2.gz	BVXLCEXFQRIAQG-UHFFFAOYSA-N	-1	1	269.286	-0.358	20	30		CBEDMM
Cc1n[nH]c(SCC(=O)N(CC#N)CC(=O)[O-])n1	ZINC000832990532	583050737	/nfs/dbraw/zinc/05/07/37/583050737.db2.gz	BVXLCEXFQRIAQG-UHFFFAOYSA-N	-1	1	269.286	-0.358	20	30		CBEDMM
C#CCNC(=O)[C@H](C)N1CCC([C@@H](O)C(=O)[O-])CC1	ZINC000833365293	583064214	/nfs/dbraw/zinc/06/42/14/583064214.db2.gz	GDGVCQBAWACHHT-GXSJLCMTSA-N	-1	1	268.313	-0.718	20	30		CBEDMM
C=CCOCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000833375572	583064683	/nfs/dbraw/zinc/06/46/83/583064683.db2.gz	FZJNNPASFWXJSA-VIFPVBQESA-N	-1	1	253.258	-0.276	20	30		CBEDMM
N#C[C@@H]1CNC[C@H]1NC(=O)c1ccc(-c2nc(=O)o[n-]2)cc1	ZINC000834485339	583124860	/nfs/dbraw/zinc/12/48/60/583124860.db2.gz	VKCNTCXFNLGOIC-GHMZBOCLSA-N	-1	1	299.290	-0.129	20	30		CBEDMM
C=CCO[N-]C(=O)[C@@H]1CC(=O)N(c2cn[nH]c2)C1	ZINC000837047547	583143999	/nfs/dbraw/zinc/14/39/99/583143999.db2.gz	GYZPGETZIWPBDC-MRVPVSSYSA-N	-1	1	250.258	-0.004	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CCOC(C)C)C(=O)OC	ZINC000841541463	583171906	/nfs/dbraw/zinc/17/19/06/583171906.db2.gz	UGXMCYADIFCJTF-JTQLQIEISA-N	-1	1	277.342	-0.104	20	30		CBEDMM
C#CCO[N-]C(=O)CC1CCN(S(C)(=O)=O)CC1	ZINC000848385116	583444381	/nfs/dbraw/zinc/44/43/81/583444381.db2.gz	BSOQCIVTANNZKD-UHFFFAOYSA-N	-1	1	274.342	-0.271	20	30		CBEDMM
C#C[C@H](CO)NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000854767787	583619901	/nfs/dbraw/zinc/61/99/01/583619901.db2.gz	DZOULHKVWMPFMG-SNVBAGLBSA-N	-1	1	288.307	-0.295	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)Nc1nc2nc(CC)cc(=O)n2[n-]1	ZINC000857683643	583681668	/nfs/dbraw/zinc/68/16/68/583681668.db2.gz	FXJGOFCVALLUNI-QMMMGPOBSA-N	-1	1	289.295	-0.043	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@@H]1CCOC[C@@H]1C)C(=O)OC	ZINC000882250494	584311624	/nfs/dbraw/zinc/31/16/24/584311624.db2.gz	CLXQBFFZMYBDMY-GARJFASQSA-N	-1	1	289.353	-0.104	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@H]1CCOC[C@H]1C)C(=O)OC	ZINC000882250496	584311832	/nfs/dbraw/zinc/31/18/32/584311832.db2.gz	CLXQBFFZMYBDMY-VWYCJHECSA-N	-1	1	289.353	-0.104	20	30		CBEDMM
C#CCN1CCC[C@@H](Nc2nc3[nH][n-]cc-3c(=O)n2)C1	ZINC000884612013	584390891	/nfs/dbraw/zinc/39/08/91/584390891.db2.gz	AXCKWZLPGMGFSN-SECBINFHSA-N	-1	1	272.312	-0.059	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@H](C)N(C)CCCNC(=O)[O-]	ZINC000738496229	603249012	/nfs/dbraw/zinc/24/90/12/603249012.db2.gz	UPMBYLFMADRXKS-VIFPVBQESA-N	-1	1	286.332	-0.024	20	30		CBEDMM
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CC[C@H](NC(=O)[O-])C1	ZINC000738461253	605125518	/nfs/dbraw/zinc/12/55/18/605125518.db2.gz	PZAFNODUNWKSER-QWRGUYRKSA-N	-1	1	265.313	-0.048	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CC[C@H](NC(=O)[O-])C1	ZINC000738461253	605125522	/nfs/dbraw/zinc/12/55/22/605125522.db2.gz	PZAFNODUNWKSER-QWRGUYRKSA-N	-1	1	265.313	-0.048	20	30		CBEDMM
C#CCN(C)[C@@H]1CCN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000971868912	613088190	/nfs/dbraw/zinc/08/81/90/613088190.db2.gz	HWTVEONSZQGAHN-MRVPVSSYSA-N	-1	1	277.284	-0.938	20	30		CBEDMM
C#CCCS(=O)(=O)[N-][C@@H](COC)C(=O)OCC	ZINC000921379469	657895884	/nfs/dbraw/zinc/89/58/84/657895884.db2.gz	AOFRHXNNDOTTHA-VIFPVBQESA-N	-1	1	263.315	-0.493	20	30		CBEDMM
C#CCN(C(=O)CCn1cc[n-]c(=O)c1=O)C(C)C	ZINC000928629248	659051701	/nfs/dbraw/zinc/05/17/01/659051701.db2.gz	QBAVKTNQLCGOLP-UHFFFAOYSA-N	-1	1	263.297	-0.203	20	30		CBEDMM
C[N-]S(=O)(=O)c1cc(C(=O)NCCC#N)co1	ZINC000427626667	656169518	/nfs/dbraw/zinc/16/95/18/656169518.db2.gz	RSGGFUSXBFVSOD-UHFFFAOYSA-N	-1	1	257.271	-0.169	20	30		CBEDMM
COCC(N=NC1=NC(=O)C(=O)[N-]1)C1CCCC1	ZINC000780236029	656241077	/nfs/dbraw/zinc/24/10/77/656241077.db2.gz	LOMVNDABGBSUMN-UHFFFAOYSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
O=C1N=C(N=NC2CC[C@@H]3COCC[C@H]3C2)[N-]C1=O	ZINC000901206872	656317279	/nfs/dbraw/zinc/31/72/79/656317279.db2.gz	ZNUWHKYHXFTWNZ-JGVFFNPUSA-N	-1	1	264.285	-0.219	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907472314	656510910	/nfs/dbraw/zinc/51/09/10/656510910.db2.gz	BGYMLCIDXVDZRP-BQBZGAKWSA-N	-1	1	252.303	-0.024	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CCSC[C@@H]1c1nn[n-]n1	ZINC000907481503	656512570	/nfs/dbraw/zinc/51/25/70/656512570.db2.gz	WQLYUWJVSXVJOF-DTWKUNHWSA-N	-1	1	281.341	-0.146	20	30		CBEDMM
CC#CCN1CCC(NC(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC001003249276	656853392	/nfs/dbraw/zinc/85/33/92/656853392.db2.gz	UEFLKGPCGHTWEN-UHFFFAOYSA-N	-1	1	291.311	-0.500	20	30		CBEDMM
C#CCO[N-]C(=O)CN1CCC[C@H](C(=O)OCC)C1	ZINC000912450096	657264177	/nfs/dbraw/zinc/26/41/77/657264177.db2.gz	GXNIWUNCTPJDAX-NSHDSACASA-N	-1	1	268.313	-0.058	20	30		CBEDMM
C=CCN1CC[C@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001015110034	657409532	/nfs/dbraw/zinc/40/95/32/657409532.db2.gz	PLRRYNKWVALNSV-ZETCQYMHSA-N	-1	1	265.273	-0.727	20	30		CBEDMM
C=CCOCC(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC000913494315	657465861	/nfs/dbraw/zinc/46/58/61/657465861.db2.gz	DTPSHJDZGHHSIS-MRVPVSSYSA-N	-1	1	253.262	-0.698	20	30		CBEDMM
C#Cc1ccc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)nc1	ZINC000913494688	657471615	/nfs/dbraw/zinc/47/16/15/657471615.db2.gz	JEAZIIWZTIJWTL-LLVKDONJSA-N	-1	1	284.279	-0.210	20	30		CBEDMM
CN(C)CC#CCNC(=O)c1c[n-]n2c1nccc2=O	ZINC000913522429	657490760	/nfs/dbraw/zinc/49/07/60/657490760.db2.gz	IYCRXLZUEIIHAJ-UHFFFAOYSA-N	-1	1	273.296	-0.683	20	30		CBEDMM
CC#CCN1CC[C@H](NC(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001015808445	657554767	/nfs/dbraw/zinc/55/47/67/657554767.db2.gz	XLUTXPCLISOJJE-NSHDSACASA-N	-1	1	299.334	-0.150	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001018631377	657829195	/nfs/dbraw/zinc/82/91/95/657829195.db2.gz	DFUKINPLVAAYOY-SFYZADRCSA-N	-1	1	264.289	-0.640	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC[C@@H](N(C)Cc2nc(=O)n(C)[n-]2)C1	ZINC000971219485	659085619	/nfs/dbraw/zinc/08/56/19/659085619.db2.gz	ZKNOJIOFDRAZHT-VHSXEESVSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C#CCN1CCC(NC(=O)N=c2nn[n-]n2CC)CC1	ZINC000931678949	659509461	/nfs/dbraw/zinc/50/94/61/659509461.db2.gz	IMWRENPXMMAXOQ-UHFFFAOYSA-N	-1	1	277.332	-0.666	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)NCCCNC(=O)[O-]	ZINC000738460437	790822129	/nfs/dbraw/zinc/82/21/29/790822129.db2.gz	KHRAGYWFVKHXGA-JTQLQIEISA-N	-1	1	253.302	-0.142	20	30		CBEDMM
C=C(C)CN1C[C@@H](NC(=O)c2[nH]nc(C)c2[O-])[C@@H](O)C1	ZINC001083409897	806307982	/nfs/dbraw/zinc/30/79/82/806307982.db2.gz	MEMQDVYBRNRAQO-ZJUUUORDSA-N	-1	1	280.328	-0.225	20	30		CBEDMM
N#CCN1C[C@@H](NC(=O)c2ncccc2[O-])[C@@H](O)C1	ZINC001083421026	806315436	/nfs/dbraw/zinc/31/54/36/806315436.db2.gz	GLCSWMVSTPRDRB-SCZZXKLOSA-N	-1	1	262.269	-0.914	20	30		CBEDMM
C#CCN1CCCC[C@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001024532547	798941095	/nfs/dbraw/zinc/94/10/95/798941095.db2.gz	JJSRWONJQDEGIY-VIFPVBQESA-N	-1	1	291.311	-0.500	20	30		CBEDMM
CC#CCN1CCC[C@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001028001606	799102506	/nfs/dbraw/zinc/10/25/06/799102506.db2.gz	XJZVCAYRAAWMCS-VIFPVBQESA-N	-1	1	291.311	-0.500	20	30		CBEDMM
C=C(C)CN1CC(CNC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001031815742	799548676	/nfs/dbraw/zinc/54/86/76/799548676.db2.gz	HPNJQXINQZXCSB-UHFFFAOYSA-N	-1	1	279.300	-0.480	20	30		CBEDMM
C#CCN1CC[C@H](N(C)C(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001033486462	799758201	/nfs/dbraw/zinc/75/82/01/799758201.db2.gz	WVILTVZMVGZQCN-NSHDSACASA-N	-1	1	299.334	-0.198	20	30		CBEDMM
C#CCN1CC[C@H](N(CC)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033882363	799797155	/nfs/dbraw/zinc/79/71/55/799797155.db2.gz	BQRMEHRWVRIYLG-VIFPVBQESA-N	-1	1	291.311	-0.548	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCC[C@@H]1CNCc1n[nH]c(=O)[n-]1	ZINC001034886143	799861534	/nfs/dbraw/zinc/86/15/34/799861534.db2.gz	GEJUFMJWAZMUCB-RKDXNWHRSA-N	-1	1	278.316	-0.249	20	30		CBEDMM
C#CCN1CCO[C@@H](CNC(=O)c2ncccc2[O-])C1	ZINC001035344308	799899371	/nfs/dbraw/zinc/89/93/71/799899371.db2.gz	PLRJPYZYGCVWJV-NSHDSACASA-N	-1	1	275.308	-0.149	20	30		CBEDMM
C#CCN1CCOC[C@H]1CNC(=O)c1ncccc1[O-]	ZINC001050892186	802090961	/nfs/dbraw/zinc/09/09/61/802090961.db2.gz	SVOZFYCPNOAHKD-LLVKDONJSA-N	-1	1	275.308	-0.149	20	30		CBEDMM
COC(=O)c1ccc(C=Nn2c(=O)cn[n-]c2=S)n1C	ZINC001117703922	812433791	/nfs/dbraw/zinc/43/37/91/812433791.db2.gz	JUAXCDXVWYSGQL-UHFFFAOYSA-N	-1	1	293.308	-0.066	20	30		CBEDMM
Cc1cc(=O)n(-c2ccc(C(=O)N[C@@H](C#N)C(N)=O)cc2)[n-]1	ZINC001148340108	814939024	/nfs/dbraw/zinc/93/90/24/814939024.db2.gz	JEFFJHSNMRAVOC-NSHDSACASA-N	-1	1	299.290	-0.094	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cccc(C(N)=O)c1	ZINC001148539993	814949648	/nfs/dbraw/zinc/94/96/48/814949648.db2.gz	ISNPIJFHPSPTAH-UHFFFAOYSA-N	-1	1	290.239	-0.392	20	30		CBEDMM
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001321652071	803796650	/nfs/dbraw/zinc/79/66/50/803796650.db2.gz	ABKSTCYMSJZWQO-BBBLOLIVSA-N	-1	1	295.343	-0.304	20	30		CBEDMM
Cn1ncc2c1[n-]c(NN=C1CCS(=O)(=O)C1)nc2=O	ZINC001324114129	804108200	/nfs/dbraw/zinc/10/82/00/804108200.db2.gz	GZXYSEOAUUYHKJ-UHFFFAOYSA-N	-1	1	296.312	-0.345	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cn2cccnc2n1	ZINC001150829001	815045227	/nfs/dbraw/zinc/04/52/27/815045227.db2.gz	PLSDGMMRZVVQCP-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc2nccn2n1	ZINC001151711983	815086708	/nfs/dbraw/zinc/08/67/08/815086708.db2.gz	UTVWFIFOCKRSOR-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cccn2cnnc12	ZINC001152382185	815117775	/nfs/dbraw/zinc/11/77/75/815117775.db2.gz	JNROGSSPOKPFNW-UHFFFAOYSA-N	-1	1	288.227	-0.449	20	30		CBEDMM
C=C(C)C[C@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC001153318076	815157273	/nfs/dbraw/zinc/15/72/73/815157273.db2.gz	BGEOWFXUNDOCSN-SNVBAGLBSA-N	-1	1	293.323	-0.040	20	30		CBEDMM
C=CCCO[C@@H](C)C(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001155068899	815260047	/nfs/dbraw/zinc/26/00/47/815260047.db2.gz	MMQIJOWCDKYKIX-IUCAKERBSA-N	-1	1	269.305	-0.015	20	30		CBEDMM
C#CCN1[C@@H]2CC[C@H]1[C@@H](NC(=O)Cn1c(=O)[n-][nH]c1=O)C2	ZINC001096438267	810778176	/nfs/dbraw/zinc/77/81/76/810778176.db2.gz	STUZCYWPGSQVLZ-UTLUCORTSA-N	-1	1	291.311	-0.956	20	30		CBEDMM
Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N[C@@H](C#N)CO	ZINC001157971946	815493411	/nfs/dbraw/zinc/49/34/11/815493411.db2.gz	WFKOUKUMMKHDOT-YFKPBYRVSA-N	-1	1	254.271	-0.606	20	30		CBEDMM
N#Cc1ccc(C(=O)NN2CC(=O)NC2=O)cc1[O-]	ZINC001116735373	812305881	/nfs/dbraw/zinc/30/58/81/812305881.db2.gz	VYIFIUZDXSNWKQ-UHFFFAOYSA-N	-1	1	260.209	-0.540	20	30		CBEDMM
C#C[C@H]1CCCN(Cc2cc(=O)n3[n-]c(N)nc3n2)C1	ZINC001118804641	812632528	/nfs/dbraw/zinc/63/25/28/812632528.db2.gz	DEUMEXIQEQEUDO-VIFPVBQESA-N	-1	1	272.312	-0.155	20	30		CBEDMM
C#CC[C@H](NC(=O)[C@H](C)CN1CCOCC1)C(=O)[O-]	ZINC001119581747	812817046	/nfs/dbraw/zinc/81/70/46/812817046.db2.gz	MKGSITFWTALSEK-MNOVXSKESA-N	-1	1	268.313	-0.453	20	30		CBEDMM
C=CCn1c(Cc2nnn[n-]2)nnc1N1CC[C@@H](OC)C1	ZINC001121626175	813072391	/nfs/dbraw/zinc/07/23/91/813072391.db2.gz	LXJIIPQYYIRWTA-SECBINFHSA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCn1c(Cc2nn[n-]n2)nnc1N1CC[C@@H](OC)C1	ZINC001121626175	813072400	/nfs/dbraw/zinc/07/24/00/813072400.db2.gz	LXJIIPQYYIRWTA-SECBINFHSA-N	-1	1	290.331	-0.207	20	30		CBEDMM
C=CCN(C)c1nnc(Cc2nnn[n-]2)n1CCOC	ZINC001122282660	813139472	/nfs/dbraw/zinc/13/94/72/813139472.db2.gz	CWRBAYWOGAGSJG-UHFFFAOYSA-N	-1	1	278.320	-0.349	20	30		CBEDMM
C=CCN(C)c1nnc(Cc2nn[n-]n2)n1CCOC	ZINC001122282660	813139476	/nfs/dbraw/zinc/13/94/76/813139476.db2.gz	CWRBAYWOGAGSJG-UHFFFAOYSA-N	-1	1	278.320	-0.349	20	30		CBEDMM
N#Cc1ccc(C(=O)NCCNCc2n[nH]c(=O)[n-]2)[nH]1	ZINC001125776498	813581401	/nfs/dbraw/zinc/58/14/01/813581401.db2.gz	PXBLAAQYRNDXKA-UHFFFAOYSA-N	-1	1	275.272	-0.770	20	30		CBEDMM
C=C[C@@H]1OCCC[C@H]1C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001127605018	813736892	/nfs/dbraw/zinc/73/68/92/813736892.db2.gz	QJWDPCTZBCOLKS-ZJUUUORDSA-N	-1	1	295.343	-0.303	20	30		CBEDMM
C=C[C@@](C)(CCOC)C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001131867745	814077894	/nfs/dbraw/zinc/07/78/94/814077894.db2.gz	VHAQMKVQAHJCOE-ZDUSSCGKSA-N	-1	1	297.359	-0.055	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)CCn1cccn1	ZINC001141822516	814668005	/nfs/dbraw/zinc/66/80/05/814668005.db2.gz	PSZZSRYUXYWEHM-UHFFFAOYSA-N	-1	1	265.233	-0.518	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)COc1cccnc1	ZINC001142304236	814706009	/nfs/dbraw/zinc/70/60/09/814706009.db2.gz	QZSJTLJXRKCJJA-UHFFFAOYSA-N	-1	1	278.228	-0.331	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@@H]1CC(=O)NC(=O)N1	ZINC001144333573	814775398	/nfs/dbraw/zinc/77/53/98/814775398.db2.gz	IBYUGLLXYAXURB-QMMMGPOBSA-N	-1	1	291.267	-0.590	20	30		CBEDMM
CC(=O)N[C@@H](CS)C(=O)Nc1[n-]c(=O)nc2nc[nH]c21	ZINC001144426730	814776229	/nfs/dbraw/zinc/77/62/29/814776229.db2.gz	DVWFXIVRQGIAEE-YFKPBYRVSA-N	-1	1	296.312	-0.569	20	30		CBEDMM
Cc1ncc(C(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001146947751	814858388	/nfs/dbraw/zinc/85/83/88/814858388.db2.gz	RJVBJYKAMCEYEO-UHFFFAOYSA-N	-1	1	263.217	-0.393	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc[nH]c1=O	ZINC001147174927	814878730	/nfs/dbraw/zinc/87/87/30/814878730.db2.gz	PRUVLSXRXBEWCV-UHFFFAOYSA-N	-1	1	264.201	-0.391	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(=O)oc1	ZINC001147580812	814902123	/nfs/dbraw/zinc/90/21/23/814902123.db2.gz	LRZZTXBWSFYPHH-UHFFFAOYSA-N	-1	1	265.185	-0.538	20	30		CBEDMM
N#CC1(CC(=O)NN2CC(=O)[N-]C2=O)CCOCC1	ZINC001160530745	815633746	/nfs/dbraw/zinc/63/37/46/815633746.db2.gz	YTRRWYSQUAPCFZ-UHFFFAOYSA-N	-1	1	266.257	-0.720	20	30		CBEDMM
N#CCc1cncc(Nc2c(O)[nH]c(=O)[n-]c2=S)n1	ZINC001160852730	815679956	/nfs/dbraw/zinc/67/99/56/815679956.db2.gz	FEZLGMOQQXRMSP-ZETCQYMHSA-N	-1	1	276.281	-0.510	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1ccc(F)c([O-])c1	ZINC001297545270	816647583	/nfs/dbraw/zinc/64/75/83/816647583.db2.gz	GBFFSPIVJDPAQF-UHFFFAOYSA-N	-1	1	251.217	-0.099	20	30		CBEDMM
N#CCCCCNC(=O)CCn1cc[n-]c(=O)c1=O	ZINC001318498994	817115415	/nfs/dbraw/zinc/11/54/15/817115415.db2.gz	HHZPJSLXQWTEEV-UHFFFAOYSA-N	-1	1	264.285	-0.263	20	30		CBEDMM
N#Cc1ccc(NC(=O)C(=O)NCc2nn[n-]n2)c(F)c1	ZINC001319298081	817187621	/nfs/dbraw/zinc/18/76/21/817187621.db2.gz	GJJNVMAULURIFA-UHFFFAOYSA-N	-1	1	289.230	-0.535	20	30		CBEDMM
C=CCO[C@@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001320353557	817324639	/nfs/dbraw/zinc/32/46/39/817324639.db2.gz	UOCUJSXGDBCGGD-LLVKDONJSA-N	-1	1	293.323	-0.270	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)N(C)CCC#N	ZINC001320690305	817374325	/nfs/dbraw/zinc/37/43/25/817374325.db2.gz	PSMGILDCRBVNJR-UHFFFAOYSA-N	-1	1	252.230	-0.118	20	30		CBEDMM
Cc1cc2c(c(N3CCNC[C@H]3C#N)n1)C(=O)[N-]C2=O	ZINC001164660402	819932898	/nfs/dbraw/zinc/93/28/98/819932898.db2.gz	CMBWTTPLQICMEH-MRVPVSSYSA-N	-1	1	271.280	-0.425	20	30		CBEDMM
C=C(CO)C(=O)N[C@@H](C)c1n[n-]c(C(=O)OCC)n1	ZINC001166125796	819991727	/nfs/dbraw/zinc/99/17/27/819991727.db2.gz	DBACTQBTNCPIMZ-ZETCQYMHSA-N	-1	1	268.273	-0.293	20	30		CBEDMM
C=C(CO)C(=O)N[C@@H](C)c1nnc(C(=O)OCC)[n-]1	ZINC001166125796	819991734	/nfs/dbraw/zinc/99/17/34/819991734.db2.gz	DBACTQBTNCPIMZ-ZETCQYMHSA-N	-1	1	268.273	-0.293	20	30		CBEDMM
C=C(CO)C(=O)N[C@@H](C)c1nc(C(=O)OCC)n[n-]1	ZINC001166125796	819991739	/nfs/dbraw/zinc/99/17/39/819991739.db2.gz	DBACTQBTNCPIMZ-ZETCQYMHSA-N	-1	1	268.273	-0.293	20	30		CBEDMM
C=C(CO)C(=O)N[C@H](C)c1n[n-]c(C(=O)OCC)n1	ZINC001166125795	819992475	/nfs/dbraw/zinc/99/24/75/819992475.db2.gz	DBACTQBTNCPIMZ-SSDOTTSWSA-N	-1	1	268.273	-0.293	20	30		CBEDMM
C=C(CO)C(=O)N[C@H](C)c1nnc(C(=O)OCC)[n-]1	ZINC001166125795	819992479	/nfs/dbraw/zinc/99/24/79/819992479.db2.gz	DBACTQBTNCPIMZ-SSDOTTSWSA-N	-1	1	268.273	-0.293	20	30		CBEDMM
C=C(CO)C(=O)N[C@H](C)c1nc(C(=O)OCC)n[n-]1	ZINC001166125795	819992484	/nfs/dbraw/zinc/99/24/84/819992484.db2.gz	DBACTQBTNCPIMZ-SSDOTTSWSA-N	-1	1	268.273	-0.293	20	30		CBEDMM
COC(=O)c1nc2ccc(N[C@H](C#N)C(N)=O)[n-]c-2n1	ZINC001170535918	820301833	/nfs/dbraw/zinc/30/18/33/820301833.db2.gz	KSCIPKGCPJUNBO-ZCFIWIBFSA-N	-1	1	274.240	-0.466	20	30		CBEDMM
COC(=O)c1nc2ccc(N[C@H](C#N)C(N)=O)nc2[n-]1	ZINC001170535918	820301852	/nfs/dbraw/zinc/30/18/52/820301852.db2.gz	KSCIPKGCPJUNBO-ZCFIWIBFSA-N	-1	1	274.240	-0.466	20	30		CBEDMM
C=C(C)C[C@H](NC(=O)CCc1nn[n-]n1)C(=O)OC	ZINC001171469396	820361161	/nfs/dbraw/zinc/36/11/61/820361161.db2.gz	HTGSURZHGYHJFQ-QMMMGPOBSA-N	-1	1	267.289	-0.244	20	30		CBEDMM
Cc1ccc(C(=NC(=O)Cc2nn[n-]n2)NO)nc1	ZINC001176844662	820466233	/nfs/dbraw/zinc/46/62/33/820466233.db2.gz	DIAJGRRSZFTYLG-UHFFFAOYSA-N	-1	1	261.245	-0.602	20	30		CBEDMM
C=CC[C@@](C)(NC(=O)Cc1nn[n-]n1)C(=O)OC	ZINC001176847288	820470461	/nfs/dbraw/zinc/47/04/61/820470461.db2.gz	PAPVDKNHRDGEAC-SNVBAGLBSA-N	-1	1	253.262	-0.634	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1cncc(Cl)n1	ZINC001177223608	820499693	/nfs/dbraw/zinc/49/96/93/820499693.db2.gz	DDTWYRRTIITRBT-UHFFFAOYSA-N	-1	1	297.662	-0.119	20	30		CBEDMM
N#Cc1[nH]cnc1NC(=O)Cn1nn[n-]c1=S	ZINC001177736032	820533519	/nfs/dbraw/zinc/53/35/19/820533519.db2.gz	VZNKUZRXCILZCQ-UHFFFAOYSA-N	-1	1	250.247	-0.805	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C#Cc1cccnc1	ZINC001177773190	820537754	/nfs/dbraw/zinc/53/77/54/820537754.db2.gz	JZOWDUUYKBGKAI-UHFFFAOYSA-N	-1	1	272.224	-0.358	20	30		CBEDMM
COC[C@@H](NC(=O)c1ccc(C#N)[nH]1)c1nn[n-]n1	ZINC001177828686	820541721	/nfs/dbraw/zinc/54/17/21/820541721.db2.gz	PLHVPRXSWDJQEB-MRVPVSSYSA-N	-1	1	261.245	-0.483	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCc2nccn2C1	ZINC001178101038	820563645	/nfs/dbraw/zinc/56/36/45/820563645.db2.gz	NBYWSKWKVRQLKU-LURJTMIESA-N	-1	1	291.271	-0.346	20	30		CBEDMM
C[C@@H](C(=O)N([O-])C(=N)c1nonc1N)N1CCCC1	ZINC001180578244	820695542	/nfs/dbraw/zinc/69/55/42/820695542.db2.gz	YJLLSTNQCYSWOJ-LURJTMIESA-N	-1	1	268.277	-0.321	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCCC[C@@H]1O	ZINC001181082946	820753877	/nfs/dbraw/zinc/75/38/77/820753877.db2.gz	RRZYZTQIGISTBS-WDSKDSINSA-N	-1	1	269.261	-0.254	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccc(=O)[nH]n1	ZINC001181682808	820811191	/nfs/dbraw/zinc/81/11/91/820811191.db2.gz	FPZJLJJMHPLXJK-GSVOUGTGSA-N	-1	1	265.189	-0.888	20	30		CBEDMM
CCOC(=O)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001181782880	820826472	/nfs/dbraw/zinc/82/64/72/820826472.db2.gz	MJNMOHOZIUXRSV-UHFFFAOYSA-N	-1	1	257.206	-0.852	20	30		CBEDMM
C[C@@H]1C(=O)OC[C@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001182079222	820863451	/nfs/dbraw/zinc/86/34/51/820863451.db2.gz	NVWQXLINZVSGRQ-IUYQGCFVSA-N	-1	1	269.217	-0.996	20	30		CBEDMM
CC[C@@](C)(O)CC(=O)N([O-])C(=N)c1nonc1N	ZINC001184255267	821063472	/nfs/dbraw/zinc/06/34/72/821063472.db2.gz	DBTJFQORWYZGEI-SECBINFHSA-N	-1	1	257.250	-0.254	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CC[C@H](CO)CC1	ZINC001184748736	821084709	/nfs/dbraw/zinc/08/47/09/821084709.db2.gz	ISOWXPKRRLMUOX-LJGSYFOKSA-N	-1	1	283.288	-0.006	20	30		CBEDMM
CCN(CC#N)S(=O)(=O)c1cc(C(=O)OC)n[n-]1	ZINC001185946719	821146502	/nfs/dbraw/zinc/14/65/02/821146502.db2.gz	SVLVQKCMCCBBOI-UHFFFAOYSA-N	-1	1	272.286	-0.270	20	30		CBEDMM
CCN(CC#N)S(=O)(=O)c1cc(C(=O)OC)[n-]n1	ZINC001185946719	821146507	/nfs/dbraw/zinc/14/65/07/821146507.db2.gz	SVLVQKCMCCBBOI-UHFFFAOYSA-N	-1	1	272.286	-0.270	20	30		CBEDMM
Cc1nn(Cc2nc(=O)n(C)[n-]2)c(=O)c(C#N)c1C	ZINC001188530457	822351132	/nfs/dbraw/zinc/35/11/32/822351132.db2.gz	LTSFDQHZZHOPKS-UHFFFAOYSA-N	-1	1	260.257	-0.798	20	30		CBEDMM
CN(C)c1ncc(C(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001189837099	823777726	/nfs/dbraw/zinc/77/77/26/823777726.db2.gz	RIJBJJMRZFOVBY-UHFFFAOYSA-N	-1	1	292.259	-0.635	20	30		CBEDMM
C=CCC1(S(=O)(=O)[N-][C@@H](C(=O)OC)[C@@H](C)O)CC1	ZINC001190833553	823852490	/nfs/dbraw/zinc/85/24/90/823852490.db2.gz	WLWLBCWEBGNOKX-RKDXNWHRSA-N	-1	1	277.342	-0.063	20	30		CBEDMM
C#CCCCC(=O)N(C)C[C@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001284404966	828591456	/nfs/dbraw/zinc/59/14/56/828591456.db2.gz	YXRYOWIPLITSMA-SNVBAGLBSA-N	-1	1	295.343	-0.777	20	30		CBEDMM
COC(=O)c1cc([N-]S(=O)(=O)[C@H](C)C#N)n(C)n1	ZINC001193106131	824003572	/nfs/dbraw/zinc/00/35/72/824003572.db2.gz	CJLPOMRXMPXGNR-ZCFIWIBFSA-N	-1	1	272.286	-0.140	20	30		CBEDMM
CCOC(=O)C1([N-]S(=O)(=O)[C@@H](C)C#N)CCOCC1	ZINC001193159955	824009372	/nfs/dbraw/zinc/00/93/72/824009372.db2.gz	UVFGIPDPCFXKBI-VIFPVBQESA-N	-1	1	290.341	-0.070	20	30		CBEDMM
COC(=O)CC[C@H]([N-]S(=O)(=O)[C@@H](C)C#N)C(=O)OC	ZINC001193168855	824011639	/nfs/dbraw/zinc/01/16/39/824011639.db2.gz	MPWZFXSTDJWQJD-YUMQZZPRSA-N	-1	1	292.313	-0.687	20	30		CBEDMM
C[C@@H](C#N)S(=O)(=O)NCCCC[P@](=O)([O-])O	ZINC001193173853	824012533	/nfs/dbraw/zinc/01/25/33/824012533.db2.gz	VVOLIGDEDLBYNA-ZETCQYMHSA-N	-1	1	270.247	-0.224	20	30		CBEDMM
CCOc1c(C(=O)N([O-])C(=N)c2nonc2N)cnn1C	ZINC001194363593	824071767	/nfs/dbraw/zinc/07/17/67/824071767.db2.gz	KPZDAZZEPSJUQG-UHFFFAOYSA-N	-1	1	295.259	-0.359	20	30		CBEDMM
CCn1cccc(C(=O)N([O-])C(=N)c2nonc2N)c1=O	ZINC001194468919	824075174	/nfs/dbraw/zinc/07/51/74/824075174.db2.gz	JDLPOHJHHZCNMR-UHFFFAOYSA-N	-1	1	292.255	-0.310	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1ccnn1CCF	ZINC001194525100	824077219	/nfs/dbraw/zinc/07/72/19/824077219.db2.gz	JPZHZGWOQBRNKO-UHFFFAOYSA-N	-1	1	283.223	-0.325	20	30		CBEDMM
COCCn1cncc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001194637534	824081468	/nfs/dbraw/zinc/08/14/68/824081468.db2.gz	UDCNZLCJPALTDC-UHFFFAOYSA-N	-1	1	295.259	-0.648	20	30		CBEDMM
COc1cccc(CS(=O)(=O)[N-][C@@H](C#N)C(N)=O)c1	ZINC001197407303	824189366	/nfs/dbraw/zinc/18/93/66/824189366.db2.gz	WTXUIFRRQDOVEF-JTQLQIEISA-N	-1	1	283.309	-0.508	20	30		CBEDMM
CCOc1cncc(C(=O)N([O-])C(=N)c2nonc2N)n1	ZINC001197976923	824212022	/nfs/dbraw/zinc/21/20/22/824212022.db2.gz	YAVRRSLVNOXQEN-UHFFFAOYSA-N	-1	1	293.243	-0.303	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cncn1CCF	ZINC001198025085	824213919	/nfs/dbraw/zinc/21/39/19/824213919.db2.gz	YSRABZGZKCYLPF-UHFFFAOYSA-N	-1	1	283.223	-0.325	20	30		CBEDMM
N#Cc1nc(N)c(NC(=O)c2ccc([O-])c(=O)[nH]2)nc1C#N	ZINC001199195958	824253435	/nfs/dbraw/zinc/25/34/35/824253435.db2.gz	GRAWUWKJJDHMHY-UHFFFAOYSA-N	-1	1	297.234	-0.139	20	30		CBEDMM
C=CCNC(=S)Nc1c(O)[nH]c(=O)[n-]c1=S	ZINC001200303512	824315426	/nfs/dbraw/zinc/31/54/26/824315426.db2.gz	YLRAKIBJRALYCK-SCSAIBSYSA-N	-1	1	258.328	-0.828	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@H]1CN(Cc2nc(=O)n(C)[n-]2)C[C@H]1C	ZINC001206641643	824404602	/nfs/dbraw/zinc/40/46/02/824404602.db2.gz	XDPNQBCECISBGM-OPRDCNLKSA-N	-1	1	292.343	-0.795	20	30		CBEDMM
COc1ncc(NC(=O)NN2CC(=O)[N-]C2=O)cc1C#N	ZINC001209050277	824462787	/nfs/dbraw/zinc/46/27/87/824462787.db2.gz	DDDJQYGAFOGLJJ-UHFFFAOYSA-N	-1	1	290.239	-0.450	20	30		CBEDMM
Cc1cc(S(=O)(=O)[N-]CC(=O)NCC#N)sn1	ZINC001211778529	824489811	/nfs/dbraw/zinc/48/98/11/824489811.db2.gz	HPZQYYZGBOOVDO-UHFFFAOYSA-N	-1	1	274.327	-0.630	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)[C@@H]1CCO[C@@H]1C)C(=O)OC	ZINC001212123622	824502080	/nfs/dbraw/zinc/50/20/80/824502080.db2.gz	RTNXWXJNDNHEQW-KXUCPTDWSA-N	-1	1	275.326	-0.352	20	30		CBEDMM
C=C[C@H](Oc1[n-]c(=O)nc2c(=O)[nH]c(=O)[nH]c12)C(=O)OC	ZINC001226886727	825291666	/nfs/dbraw/zinc/29/16/66/825291666.db2.gz	RTHKPXQKKRVWBW-BYPYZUCNSA-N	-1	1	294.223	-0.357	20	30		CBEDMM
N#CCN1CC[C@@H](Oc2nc3c([n-]2)[nH]c(=O)[nH]c3=O)C1	ZINC001227429852	825301665	/nfs/dbraw/zinc/30/16/65/825301665.db2.gz	GNCZECBEKMHSJC-ZCFIWIBFSA-N	-1	1	276.256	-0.259	20	30		CBEDMM
N#CCN1CC[C@H](Oc2nc3c([n-]2)[nH]c(=O)[nH]c3=O)C1	ZINC001227429851	825302917	/nfs/dbraw/zinc/30/29/17/825302917.db2.gz	GNCZECBEKMHSJC-LURJTMIESA-N	-1	1	276.256	-0.259	20	30		CBEDMM
C[C@@H](C#N)C(=O)N(C)C[C@H]1CCN1Cc1nc(=O)n(C)[n-]1	ZINC001231246146	825401059	/nfs/dbraw/zinc/40/10/59/825401059.db2.gz	DESBLSMBPMDINR-VHSXEESVSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C[C@H](C#N)C(=O)N(C)C[C@@H]1CCN1Cc1nc(=O)n(C)[n-]1	ZINC001231246148	825401217	/nfs/dbraw/zinc/40/12/17/825401217.db2.gz	DESBLSMBPMDINR-ZJUUUORDSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
N#Cc1ccc(CN2CC(N3CCNC(=O)C3)C2)c([O-])c1	ZINC001233386725	825424422	/nfs/dbraw/zinc/42/44/22/825424422.db2.gz	GMAIQPBKJVUXBY-UHFFFAOYSA-N	-1	1	286.335	-0.120	20	30		CBEDMM
COC(=O)c1nc[n-]c(=O)c1O[C@@H]1CCN(CC#N)C1	ZINC001233757356	825434584	/nfs/dbraw/zinc/43/45/84/825434584.db2.gz	BHZARCIJGJENKV-MRVPVSSYSA-N	-1	1	278.268	-0.055	20	30		CBEDMM
C=C1O[C@@H](C)C(=O)C1Oc1c(C(N)=O)nc[n-]c1=O	ZINC001234468979	825469008	/nfs/dbraw/zinc/46/90/08/825469008.db2.gz	RWRLHFRBHSYPQX-BYPYZUCNSA-N	-1	1	265.225	-0.121	20	30		CBEDMM
C=C1O[C@H](C)C(=O)C1Oc1c(C(N)=O)nc[n-]c1=O	ZINC001234468982	825469162	/nfs/dbraw/zinc/46/91/62/825469162.db2.gz	RWRLHFRBHSYPQX-SCSAIBSYSA-N	-1	1	265.225	-0.121	20	30		CBEDMM
CC[C@@H](C#CC(=O)OC)Oc1c(=O)[n-]cnc1C(N)=O	ZINC001234472154	825469219	/nfs/dbraw/zinc/46/92/19/825469219.db2.gz	LMAPLDZJDMLYOU-ZETCQYMHSA-N	-1	1	279.252	-0.385	20	30		CBEDMM
COC(=O)CS(=O)(=O)[N-]/C=C/C(=O)C(F)(F)F	ZINC001259030878	826088391	/nfs/dbraw/zinc/08/83/91/826088391.db2.gz	RFKJIVLUZVOAOM-NSCUHMNNSA-N	-1	1	275.204	-0.276	20	30		CBEDMM
Cc1ccc(CS(=O)(=O)[N-][C@H](C#N)C(N)=O)cc1	ZINC001259267779	826092344	/nfs/dbraw/zinc/09/23/44/826092344.db2.gz	ZPOSUZAQVSTZAC-SNVBAGLBSA-N	-1	1	267.310	-0.208	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C1CCOCC1)C(=O)OC	ZINC001259919841	826106278	/nfs/dbraw/zinc/10/62/78/826106278.db2.gz	MXPWWEOIGFETAQ-JTQLQIEISA-N	-1	1	275.326	-0.350	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CCOC	ZINC001259975233	826118058	/nfs/dbraw/zinc/11/80/58/826118058.db2.gz	HYLPJIRFEJJQRX-SSDOTTSWSA-N	-1	1	250.276	-0.993	20	30		CBEDMM
C#Cc1cc([N-]S(=O)(=O)CS(C)(=O)=O)ccn1	ZINC001260584257	826470698	/nfs/dbraw/zinc/47/06/98/826470698.db2.gz	VZRUYKQIOKACJI-UHFFFAOYSA-N	-1	1	274.323	-0.771	20	30		CBEDMM
C=CC[C@H](NC(=O)[C@@]1(C)C[C@@H](O)CN1C)C(=O)[O-]	ZINC001262177386	826649863	/nfs/dbraw/zinc/64/98/63/826649863.db2.gz	SQWBNGSQNDTLTF-VDDIYKPWSA-N	-1	1	256.302	-0.413	20	30		CBEDMM
C=C[C@H](O)C(=O)N1CCN([C@H](C)CC(=O)[O-])CC1	ZINC001262178267	826651056	/nfs/dbraw/zinc/65/10/56/826651056.db2.gz	WISXVTRTMWKDTL-ZJUUUORDSA-N	-1	1	256.302	-0.459	20	30		CBEDMM
C#CCCCC(=O)N[C@@H]1CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001266317565	826979704	/nfs/dbraw/zinc/97/97/04/826979704.db2.gz	RSUHFFSIYKVSHU-LLVKDONJSA-N	-1	1	291.355	-0.398	20	30		CBEDMM
C[C@H](CNC(=O)C#CC1CC1)NCc1n[nH]c(=O)[n-]1	ZINC001266937760	827091549	/nfs/dbraw/zinc/09/15/49/827091549.db2.gz	OORSTNBKASDACQ-MRVPVSSYSA-N	-1	1	263.301	-0.482	20	30		CBEDMM
C=CCN1CC[C@@]2(CCCN2C(=O)Cc2nn[n-]n2)C1=O	ZINC001269576136	827519293	/nfs/dbraw/zinc/51/92/93/827519293.db2.gz	GBZNYYDIKVWFGH-ZDUSSCGKSA-N	-1	1	290.327	-0.478	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N1CC[C@H](c2nn[n-]n2)C1	ZINC001350236420	890951187	/nfs/dbraw/zinc/95/11/87/890951187.db2.gz	WYLUKXMNSUZFSP-KWQFWETISA-N	-1	1	251.290	-0.157	20	30		CBEDMM
COCCn1cccc([N-]S(=O)(=O)CC#N)c1=O	ZINC001193005316	884735146	/nfs/dbraw/zinc/73/51/46/884735146.db2.gz	SMCZEZJYTIKAHO-UHFFFAOYSA-N	-1	1	271.298	-0.240	20	30		CBEDMM
C=CCCCNC(=S)Nc1c(O)[nH]c(=O)[n-]c1=S	ZINC001247778325	884796701	/nfs/dbraw/zinc/79/67/01/884796701.db2.gz	MRVALLAUOYOZAI-ZCFIWIBFSA-N	-1	1	286.382	-0.048	20	30		CBEDMM
C#C[C@H](CO)[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC001463789720	914926655	/nfs/dbraw/zinc/92/66/55/914926655.db2.gz	ZUSMPJGJHZUJLV-MRVPVSSYSA-N	-1	1	273.266	-0.661	20	30		CBEDMM
N#CCn1cc(NC(=O)CCCc2nn[n-]n2)cn1	ZINC001464522896	914989299	/nfs/dbraw/zinc/98/92/99/914989299.db2.gz	TZMOMOUFOHDDGE-UHFFFAOYSA-N	-1	1	260.261	-0.119	20	30		CBEDMM
C=C(C)CS(=O)(=O)N1CCCN(CC(=O)[O-])CC1	ZINC001326461228	885033073	/nfs/dbraw/zinc/03/30/73/885033073.db2.gz	DZFDUMJUSHMLCD-UHFFFAOYSA-N	-1	1	276.358	-0.015	20	30		CBEDMM
CC(C)c1nccnc1[N-]N=C1C(=O)NC(=O)NC1=O	ZINC001327778444	885473680	/nfs/dbraw/zinc/47/36/80/885473680.db2.gz	UGNVUYLUKPSEDZ-UHFFFAOYSA-N	-1	1	276.256	-0.266	20	30		CBEDMM
C#CCN1CCC(CO)(NC(=O)c2[nH]nc(C)c2[O-])CC1	ZINC001328520840	885716772	/nfs/dbraw/zinc/71/67/72/885716772.db2.gz	WNOAULVKNYEIEY-UHFFFAOYSA-N	-1	1	292.339	-0.386	20	30		CBEDMM
Cc1[nH]nc(NC(=O)CCn2cc[n-]c(=O)c2=O)c1C#N	ZINC001329452662	886072767	/nfs/dbraw/zinc/07/27/67/886072767.db2.gz	IVJQWLNHPHCCKF-UHFFFAOYSA-N	-1	1	288.267	-0.531	20	30		CBEDMM
C#CC[C@@H](NC(=O)C(C)(C)CN1CCOCC1)C(=O)[O-]	ZINC001332147203	887132827	/nfs/dbraw/zinc/13/28/27/887132827.db2.gz	DTRUGLSDPLGRJX-LLVKDONJSA-N	-1	1	282.340	-0.063	20	30		CBEDMM
C=CCOC[C@@H](NC(=O)CN1CCCC1)C(=O)[O-]	ZINC001333334414	887598369	/nfs/dbraw/zinc/59/83/69/887598369.db2.gz	JHIAVFUMNOFLSK-SNVBAGLBSA-N	-1	1	256.302	-0.146	20	30		CBEDMM
CN1CCC(=NNc2nc3[nH][n-]cc-3c(=O)n2)C1=O	ZINC001339079230	889237852	/nfs/dbraw/zinc/23/78/52/889237852.db2.gz	LNLFFQRBGUFRQD-UHFFFAOYSA-N	-1	1	261.245	-0.938	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CC[C@@H](OC)C1	ZINC001339091579	889242971	/nfs/dbraw/zinc/24/29/71/889242971.db2.gz	YIHVXNFFRXMARE-MRVPVSSYSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CC[C@@H](OC)C1	ZINC001339091579	889242981	/nfs/dbraw/zinc/24/29/81/889242981.db2.gz	YIHVXNFFRXMARE-MRVPVSSYSA-N	-1	1	276.304	-0.131	20	30		CBEDMM
C=CCO[C@H]1CCN(c2nnc(-c3nnn[n-]3)n2C)C1	ZINC001339544401	889290968	/nfs/dbraw/zinc/29/09/68/889290968.db2.gz	TUOUUBZIQZODPL-QMMMGPOBSA-N	-1	1	276.304	-0.224	20	30		CBEDMM
C=CCO[C@H]1CCN(c2nnc(-c3nn[n-]n3)n2C)C1	ZINC001339544401	889290986	/nfs/dbraw/zinc/29/09/86/889290986.db2.gz	TUOUUBZIQZODPL-QMMMGPOBSA-N	-1	1	276.304	-0.224	20	30		CBEDMM
C#CCN(CC#C)c1nnc(-c2noc(=O)[n-]2)n1C	ZINC001340190485	889404737	/nfs/dbraw/zinc/40/47/37/889404737.db2.gz	MCWQVMVNZBGRRA-UHFFFAOYSA-N	-1	1	258.241	-0.769	20	30		CBEDMM
C#C[C@@H](CC)NC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001346542654	890322990	/nfs/dbraw/zinc/32/29/90/890322990.db2.gz	HGMAIVPMCCPKDH-VIFPVBQESA-N	-1	1	285.307	-0.192	20	30		CBEDMM
Cn1c(-c2nnn[n-]2)nnc1N1CCC(C#N)CC1	ZINC001347200404	890427115	/nfs/dbraw/zinc/42/71/15/890427115.db2.gz	UVLANYWFZSMNKP-UHFFFAOYSA-N	-1	1	259.277	-0.265	20	30		CBEDMM
Cn1c(-c2nn[n-]n2)nnc1N1CCC(C#N)CC1	ZINC001347200404	890427122	/nfs/dbraw/zinc/42/71/22/890427122.db2.gz	UVLANYWFZSMNKP-UHFFFAOYSA-N	-1	1	259.277	-0.265	20	30		CBEDMM
C#C[C@H]([N-]S(=O)(=O)N=S(C)(C)=O)C1CCOCC1	ZINC001348613526	890664050	/nfs/dbraw/zinc/66/40/50/890664050.db2.gz	LLEGROBUSDJYPU-JTQLQIEISA-N	-1	1	294.398	-0.023	20	30		CBEDMM
CCC(CC)(NC(=O)C#CCOC)c1nn[n-]n1	ZINC001449020431	913482835	/nfs/dbraw/zinc/48/28/35/913482835.db2.gz	FXCGSKJPGDHDKP-UHFFFAOYSA-N	-1	1	251.290	-0.019	20	30		CBEDMM
C=CCn1c(-c2nnn[n-]2)nnc1N1CCC2(COC2)C1	ZINC001352093331	891223768	/nfs/dbraw/zinc/22/37/68/891223768.db2.gz	JMINXTVUQLBRPT-UHFFFAOYSA-N	-1	1	288.315	-0.129	20	30		CBEDMM
C=CCn1c(-c2nn[n-]n2)nnc1N1CCC2(COC2)C1	ZINC001352093331	891223780	/nfs/dbraw/zinc/22/37/80/891223780.db2.gz	JMINXTVUQLBRPT-UHFFFAOYSA-N	-1	1	288.315	-0.129	20	30		CBEDMM
C=CCN(CC(=O)[O-])C(=O)NCCN1CCCOCC1	ZINC001354042049	891503671	/nfs/dbraw/zinc/50/36/71/891503671.db2.gz	WYPLBJLRGXUUII-UHFFFAOYSA-N	-1	1	285.344	-0.009	20	30		CBEDMM
C#CCN(CC)c1nnc(Cc2nnn[n-]2)n1CC	ZINC001356314797	891746221	/nfs/dbraw/zinc/74/62/21/891746221.db2.gz	OROCJAUMNYDDOE-UHFFFAOYSA-N	-1	1	260.305	-0.139	20	30		CBEDMM
C#CCN(CC)c1nnc(Cc2nn[n-]n2)n1CC	ZINC001356314797	891746225	/nfs/dbraw/zinc/74/62/25/891746225.db2.gz	OROCJAUMNYDDOE-UHFFFAOYSA-N	-1	1	260.305	-0.139	20	30		CBEDMM
N#Cc1cn(CCC(=O)NCc2cnc[nH]2)c(=O)[n-]c1=O	ZINC001361977582	892348196	/nfs/dbraw/zinc/34/81/96/892348196.db2.gz	CUDWUWPOZDVADX-UHFFFAOYSA-N	-1	1	288.267	-0.750	20	30		CBEDMM
Cc1[nH]c(C#N)cc1C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001362246618	892537668	/nfs/dbraw/zinc/53/76/68/892537668.db2.gz	PPCMQDPAJDBGIL-SNVBAGLBSA-N	-1	1	287.283	-0.078	20	30		CBEDMM
C[C@H]1CN2CCN1C[C@H]2C(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC001362612098	892840725	/nfs/dbraw/zinc/84/07/25/892840725.db2.gz	KCOMZECJNDXIGY-KWQFWETISA-N	-1	1	285.311	-0.520	20	30		CBEDMM
COCC[N@@H+](CCO)Cc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001363194545	893445725	/nfs/dbraw/zinc/44/57/25/893445725.db2.gz	DGIQFDCXMNDWNC-UHFFFAOYSA-N	-1	1	291.311	-0.253	20	30		CBEDMM
COCCN(CCO)Cc1cc(=O)n2[n-]cc(C#N)c2n1	ZINC001363194545	893445737	/nfs/dbraw/zinc/44/57/37/893445737.db2.gz	DGIQFDCXMNDWNC-UHFFFAOYSA-N	-1	1	291.311	-0.253	20	30		CBEDMM
C[C@@H](C(=O)NC1(c2nn[n-]n2)CCC1)n1cnc(C#N)n1	ZINC001363375571	893623179	/nfs/dbraw/zinc/62/31/79/893623179.db2.gz	AAQNCSXBWJITJJ-ZETCQYMHSA-N	-1	1	287.287	-0.581	20	30		CBEDMM
COC(=O)[C@@](C)(CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC001363435285	893675469	/nfs/dbraw/zinc/67/54/69/893675469.db2.gz	YQEOBYROMUUINS-CYBMUJFWSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
CN1CCC[C@H]1C(=O)NCCn1cc(C#N)c(=O)[n-]c1=O	ZINC001363482293	893723542	/nfs/dbraw/zinc/72/35/42/893723542.db2.gz	KJOPPTUPGFOFAY-JTQLQIEISA-N	-1	1	291.311	-0.969	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2COCC[C@H]2O)o1	ZINC001364074140	894178933	/nfs/dbraw/zinc/17/89/33/894178933.db2.gz	KMIKGOAOHLDCIB-RKDXNWHRSA-N	-1	1	272.282	-0.421	20	30		CBEDMM
Cn1nccc1[C@@H](O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001365463106	894978017	/nfs/dbraw/zinc/97/80/17/894978017.db2.gz	UPGBVBQNGOBTAL-JTQLQIEISA-N	-1	1	296.308	-0.103	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@]1(C)CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001368158732	895926152	/nfs/dbraw/zinc/92/61/52/895926152.db2.gz	XGKNRADYMIOYFU-NOZJJQNGSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
Cn1cnnc1[C@@H](CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC001453825444	914148946	/nfs/dbraw/zinc/14/89/46/914148946.db2.gz	KBYHPKPUDKRLME-SNVBAGLBSA-N	-1	1	287.279	-0.144	20	30		CBEDMM
C=C[C@H](O)C(=O)N[C@H](c1nn[n-]n1)c1ccccc1	ZINC001454254819	914184473	/nfs/dbraw/zinc/18/44/73/914184473.db2.gz	LDGOJKPLRAVVOL-UWVGGRQHSA-N	-1	1	259.269	-0.048	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)o1	ZINC001454552452	914221240	/nfs/dbraw/zinc/22/12/40/914221240.db2.gz	FMCXVTPTSLBHLA-MRVPVSSYSA-N	-1	1	274.240	-0.122	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N[C@@H](COC)c1nn[n-]n1	ZINC001455731777	914400660	/nfs/dbraw/zinc/40/06/60/914400660.db2.gz	ZNXWCKROSFQGKH-XVKPBYJWSA-N	-1	1	255.278	-0.670	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@@H](CO)NC(=O)c1ncccc1[O-]	ZINC001395799729	901269680	/nfs/dbraw/zinc/26/96/80/901269680.db2.gz	IOLNPMZJDBJZQL-BDAKNGLRSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
COC(=O)CNC(=O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC001412099657	904449301	/nfs/dbraw/zinc/44/93/01/904449301.db2.gz	RXVYKVPENGRCHQ-UHFFFAOYSA-N	-1	1	291.263	-0.717	20	30		CBEDMM
COC[C@@H](NC(=O)CC1(C#N)CCOCC1)c1nn[n-]n1	ZINC001412615789	904642490	/nfs/dbraw/zinc/64/24/90/904642490.db2.gz	XTDQIAWFLAAOCV-SECBINFHSA-N	-1	1	294.315	-0.286	20	30		CBEDMM
Cc1[nH]nc(CNc2[n-]c(=O)n(C)c(=O)c2C#N)c1C	ZINC001413913581	905269259	/nfs/dbraw/zinc/26/92/59/905269259.db2.gz	CYFUBYSWAJEIOF-UHFFFAOYSA-N	-1	1	274.284	-0.103	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N(C)C[C@@H](C)C#N)[n-]n1	ZINC001414200274	905367132	/nfs/dbraw/zinc/36/71/32/905367132.db2.gz	UDOBVCUUEVWQLK-ZETCQYMHSA-N	-1	1	286.313	-0.024	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N(C)C[C@@H](C)C#N)n[n-]1	ZINC001414200274	905367150	/nfs/dbraw/zinc/36/71/50/905367150.db2.gz	UDOBVCUUEVWQLK-ZETCQYMHSA-N	-1	1	286.313	-0.024	20	30		CBEDMM
C[C@@H](NC(=O)[C@@H](C)C#N)C1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001422712745	907979848	/nfs/dbraw/zinc/97/98/48/907979848.db2.gz	NFXPVMJZSXPQNY-DTWKUNHWSA-N	-1	1	292.343	-0.795	20	30		CBEDMM
Cn1cc(S(=O)(=O)[N-]CC2(C#N)CCC2)c(=O)[nH]c1=O	ZINC001434577736	910273768	/nfs/dbraw/zinc/27/37/68/910273768.db2.gz	OQSJFXVYCGKGMW-UHFFFAOYSA-N	-1	1	298.324	-0.542	20	30		CBEDMM
N#C[C@@H]1COCCN1C(=O)CCCc1nn[n-]n1	ZINC001465102988	915036368	/nfs/dbraw/zinc/03/63/68/915036368.db2.gz	XQVGGGAHGGQNGW-MRVPVSSYSA-N	-1	1	250.262	-0.727	20	30		CBEDMM
C=CCC[C@@H](CO)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001467991443	915261114	/nfs/dbraw/zinc/26/11/14/915261114.db2.gz	LNBBTIXAKPPVDV-ZETCQYMHSA-N	-1	1	283.284	-0.047	20	30		CBEDMM
Cc1c(C#N)c(=O)n(Cc2nn[n-]n2)c(=O)n1C1CC1	ZINC001473073446	915794932	/nfs/dbraw/zinc/79/49/32/915794932.db2.gz	UOXPTAOODNWPIR-UHFFFAOYSA-N	-1	1	273.256	-0.914	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C2CC(CO)(CO)C2)o1	ZINC001475551348	915944608	/nfs/dbraw/zinc/94/46/08/915944608.db2.gz	IOWOWCLRGRQEIX-UHFFFAOYSA-N	-1	1	286.309	-0.437	20	30		CBEDMM
C[C@H](C#N)C(=O)N[C@@H]1CCCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001479900649	916212829	/nfs/dbraw/zinc/21/28/29/916212829.db2.gz	XBRGEHGFUOBPHD-NXEZZACHSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
C=CCOCC(=O)N1C[C@@H](NCc2n[nH]c(=O)[n-]2)C[C@H]1C	ZINC001486105273	918366614	/nfs/dbraw/zinc/36/66/14/918366614.db2.gz	OZULLGSEDUMHJP-ZJUUUORDSA-N	-1	1	295.343	-0.208	20	30		CBEDMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NC[C@@H](C)NCC#N	ZINC001491642609	919245446	/nfs/dbraw/zinc/24/54/46/919245446.db2.gz	YYYPBGRQWYEVFD-ZCFIWIBFSA-N	-1	1	281.272	-0.872	20	30		CBEDMM
C#CCCCC(=O)NC1CN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001494377079	919691466	/nfs/dbraw/zinc/69/14/66/919691466.db2.gz	ILAFUNXGKHVDPO-UHFFFAOYSA-N	-1	1	277.328	-0.788	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)NC[C@@H](CC)NCc1n[nH]c(=O)[n-]1	ZINC001494984696	919838434	/nfs/dbraw/zinc/83/84/34/919838434.db2.gz	KCDXFUUGBPCIOG-VHSXEESVSA-N	-1	1	295.343	-0.467	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N(C)[C@@H](C)CNCc1n[nH]c(=O)[n-]1	ZINC001496054794	920020497	/nfs/dbraw/zinc/02/04/97/920020497.db2.gz	FKOQSRARPXCLMA-TVQRCGJNSA-N	-1	1	297.359	-0.226	20	30		CBEDMM
C=C(C)Cn1c(Cc2nnn[n-]2)nnc1N1CCOCC1	ZINC001524008495	922614937	/nfs/dbraw/zinc/61/49/37/922614937.db2.gz	HPGAVPFFMVLQMQ-UHFFFAOYSA-N	-1	1	290.331	-0.205	20	30		CBEDMM
C=C(C)Cn1c(Cc2nn[n-]n2)nnc1N1CCOCC1	ZINC001524008495	922614943	/nfs/dbraw/zinc/61/49/43/922614943.db2.gz	HPGAVPFFMVLQMQ-UHFFFAOYSA-N	-1	1	290.331	-0.205	20	30		CBEDMM
CS(=O)(=O)c1n[n-]c(NC(=O)CC2(C#N)CC2)n1	ZINC001558922032	924204309	/nfs/dbraw/zinc/20/43/09/924204309.db2.gz	LVVVKYCEZLJNJX-UHFFFAOYSA-N	-1	1	269.286	-0.159	20	30		CBEDMM
CS(=O)(=O)c1nnc(NC(=O)CC2(C#N)CC2)[n-]1	ZINC001558922032	924204313	/nfs/dbraw/zinc/20/43/13/924204313.db2.gz	LVVVKYCEZLJNJX-UHFFFAOYSA-N	-1	1	269.286	-0.159	20	30		CBEDMM
C[C@@H]1CCNC(=O)[C@H]1[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000287234972	352654693	/nfs/dbraw/zinc/65/46/93/352654693.db2.gz	GNLSHAKLUMNTFK-XCBNKYQSSA-N	-1	1	283.309	-0.046	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CC(=O)NCC2CC2)o1	ZINC000287796030	352660678	/nfs/dbraw/zinc/66/06/78/352660678.db2.gz	LKPUVORLFSJKFW-UHFFFAOYSA-N	-1	1	283.309	-0.044	20	30		CBEDMM
Cc1cnc(C(=O)NCCn2cnc(C#N)n2)c([O-])c1	ZINC000342880576	353238185	/nfs/dbraw/zinc/23/81/85/353238185.db2.gz	HVVYUMUIAAAAER-UHFFFAOYSA-N	-1	1	272.268	-0.011	20	30		CBEDMM
N#C[C@H]1COCCN1C(=O)CNC(=O)c1ncccc1[O-]	ZINC000343543884	353278343	/nfs/dbraw/zinc/27/83/43/353278343.db2.gz	MJGJEBQWXJZWKZ-VIFPVBQESA-N	-1	1	290.279	-0.732	20	30		CBEDMM
Cn1ncc2c1[n-]cc(C(=O)N1CC(O)(CC#N)C1)c2=O	ZINC000356555843	353598799	/nfs/dbraw/zinc/59/87/99/353598799.db2.gz	PLQXDJZSNOOQCL-UHFFFAOYSA-N	-1	1	287.279	-0.226	20	30		CBEDMM
COC[C@H](C(N)=O)N(C)C(=O)c1ccc(C#N)c([O-])c1	ZINC000354599140	353571308	/nfs/dbraw/zinc/57/13/08/353571308.db2.gz	PSPXRGYNFKWGSG-SNVBAGLBSA-N	-1	1	277.280	-0.164	20	30		CBEDMM
COC(=O)c1nscc1S(=O)(=O)[N-]CC#N	ZINC000359482593	353653300	/nfs/dbraw/zinc/65/33/00/353653300.db2.gz	NTHLUIULNRHQJX-UHFFFAOYSA-N	-1	1	261.284	-0.268	20	30		CBEDMM
C=CCN1CC[C@@H](N(C)Cc2nc(=O)n(C)[n-]2)C1=O	ZINC000532204633	354589930	/nfs/dbraw/zinc/58/99/30/354589930.db2.gz	LKQCHMDJXZUGLC-SECBINFHSA-N	-1	1	265.317	-0.673	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CC[C@](O)(C(N)=O)C2)c1	ZINC000586810664	355054006	/nfs/dbraw/zinc/05/40/06/355054006.db2.gz	LVYUWMGHHRDYBW-CYBMUJFWSA-N	-1	1	275.264	-0.674	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]Cc2nnnn2C2CC2)o1	ZINC000588116957	355056635	/nfs/dbraw/zinc/05/66/35/355056635.db2.gz	BPCRGZHQQHPJFJ-UHFFFAOYSA-N	-1	1	294.296	-0.049	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N[C@H]2CCC(=O)NC2=O)c1	ZINC000589192662	355065740	/nfs/dbraw/zinc/06/57/40/355065740.db2.gz	SOPNEUKSIWFGPA-JTQLQIEISA-N	-1	1	273.248	-0.201	20	30		CBEDMM
C=CCCS(=O)(=O)[N-][C@@](C)(CO)C(=O)OC	ZINC000601436001	355596787	/nfs/dbraw/zinc/59/67/87/355596787.db2.gz	BZECMOOUTIBVGG-VIFPVBQESA-N	-1	1	251.304	-0.594	20	30		CBEDMM
N#C[C@H]1CSCCN1C(=O)CCCc1nn[n-]n1	ZINC000602133026	355632822	/nfs/dbraw/zinc/63/28/22/355632822.db2.gz	NLTVUCGVBBTWEU-QMMMGPOBSA-N	-1	1	266.330	-0.010	20	30		CBEDMM
C=C[C@](C)(O)C(=O)N1CCC[C@H](c2nn[n-]n2)C1	ZINC000612814339	355851679	/nfs/dbraw/zinc/85/16/79/355851679.db2.gz	BHMHDTXQDKEOMP-KWQFWETISA-N	-1	1	251.290	-0.157	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCC[C@@H](c2nn[n-]n2)C1	ZINC000612814340	355851947	/nfs/dbraw/zinc/85/19/47/355851947.db2.gz	BHMHDTXQDKEOMP-LDYMZIIASA-N	-1	1	251.290	-0.157	20	30		CBEDMM
COC(=O)[C@@H](O)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000614302645	355951091	/nfs/dbraw/zinc/95/10/91/355951091.db2.gz	TVPQDHJDULVKLV-JTQLQIEISA-N	-1	1	264.237	-0.472	20	30		CBEDMM
C=CCN1CC[C@H](N(C)C(=O)CCCc2nn[n-]n2)C1=O	ZINC000635892016	357225849	/nfs/dbraw/zinc/22/58/49/357225849.db2.gz	RBQISFCCTAEHGW-JTQLQIEISA-N	-1	1	292.343	-0.232	20	30		CBEDMM
COCCNC(=O)C[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000344226826	217107706	/nfs/dbraw/zinc/10/77/06/217107706.db2.gz	DQYDQSIUWZSGHA-UHFFFAOYSA-N	-1	1	287.297	-0.808	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCC(=O)NC2)o1	ZINC000344533974	217224585	/nfs/dbraw/zinc/22/45/85/217224585.db2.gz	HNZPRAUTSOHTSA-ZETCQYMHSA-N	-1	1	269.282	-0.292	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@H](CO)[C@@H]2CCCO2)o1	ZINC000344760235	217302283	/nfs/dbraw/zinc/30/22/83/217302283.db2.gz	BKYVXOYKUUNXGS-ZJUUUORDSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
N#Cc1ccnc(C(=O)NC2(c3nn[n-]n3)CC2)c1	ZINC000356775090	373166340	/nfs/dbraw/zinc/16/63/40/373166340.db2.gz	OFUDHMOYLBUIDB-UHFFFAOYSA-N	-1	1	255.241	-0.115	20	30		CBEDMM
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)NCC#N	ZINC000104051348	220201563	/nfs/dbraw/zinc/20/15/63/220201563.db2.gz	FUOYOCRWINHUFA-UHFFFAOYSA-N	-1	1	259.269	-0.178	20	30		CBEDMM
Cn1nnc(C[N-]S(=O)(=O)c2cccc(C#N)c2)n1	ZINC000362983616	373472632	/nfs/dbraw/zinc/47/26/32/373472632.db2.gz	URQVSNZSCILXDV-UHFFFAOYSA-N	-1	1	278.297	-0.440	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H](O)[C@H]2CCCO2)o1	ZINC000528482445	373953190	/nfs/dbraw/zinc/95/31/90/373953190.db2.gz	BTMPEXGLCLMMBN-VHSXEESVSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
CCc1nn(Cc2nn[n-]n2)c(=O)c(C#N)c1CC	ZINC000267390413	190325948	/nfs/dbraw/zinc/32/59/48/190325948.db2.gz	OVIUUURPEGZKRR-UHFFFAOYSA-N	-1	1	259.273	-0.199	20	30		CBEDMM
C=C(C)CS(=O)(=O)[N-][C@H](C(=O)OC)[C@@H](C)O	ZINC000280556672	220279513	/nfs/dbraw/zinc/27/95/13/220279513.db2.gz	JTBQPSGOVRBYRS-SFYZADRCSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
COC(=O)[C@@H](O)CNC(=O)c1ccc(C#N)c([O-])c1	ZINC000442677041	208360518	/nfs/dbraw/zinc/36/05/18/208360518.db2.gz	JFHKSUYOHITUTE-JTQLQIEISA-N	-1	1	264.237	-0.472	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)[N@H+]1CCC[C@H](c2nc(=O)[nH][nH]2)C1	ZINC000289470220	220304327	/nfs/dbraw/zinc/30/43/27/220304327.db2.gz	QWRUFLAOZCZRED-ZJUUUORDSA-N	-1	1	277.328	-0.585	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@H](CO)C(=O)OC	ZINC000292654627	220311624	/nfs/dbraw/zinc/31/16/24/220311624.db2.gz	QKNSNVZZODKAPQ-MRVPVSSYSA-N	-1	1	251.304	-0.594	20	30		CBEDMM
C#CC[N@@H+](C)CCC[N-]S(=O)(=O)c1c(C)onc1N	ZINC000293888897	220315995	/nfs/dbraw/zinc/31/59/95/220315995.db2.gz	UWRRFHBVLOPLIX-UHFFFAOYSA-N	-1	1	286.357	-0.201	20	30		CBEDMM
O=C(NCCN1C(=O)CCCC1=O)c1cnn[nH]1	ZINC000330935802	220366388	/nfs/dbraw/zinc/36/63/88/220366388.db2.gz	PCXYJCYUSKYILX-UHFFFAOYSA-N	-1	1	251.246	-0.352	20	30		CBEDMM
C=CCNC(=O)NC(=O)CN1CCC(C(=O)[O-])CC1	ZINC000035084362	171971454	/nfs/dbraw/zinc/97/14/54/171971454.db2.gz	LBWMBVKRXTZFBJ-UHFFFAOYSA-N	-1	1	269.301	-0.205	20	30		CBEDMM
COC(=O)[C@@H]([N-]S(=O)(=O)CCCC#N)[C@H](C)O	ZINC000344538531	225081753	/nfs/dbraw/zinc/08/17/53/225081753.db2.gz	BALYDDRQXPNIIZ-YUMQZZPRSA-N	-1	1	264.303	-0.868	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CC[C@H](C(N)=O)O2)o1	ZINC000287690884	230209956	/nfs/dbraw/zinc/20/99/56/230209956.db2.gz	FHIACHPBQHLHPD-RKDXNWHRSA-N	-1	1	299.308	-0.538	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CC[C@H](C(N)=O)O2)o1	ZINC000287690873	230210611	/nfs/dbraw/zinc/21/06/11/230210611.db2.gz	FHIACHPBQHLHPD-DTWKUNHWSA-N	-1	1	299.308	-0.538	20	30		CBEDMM
N#CCN(C(=O)CCn1cc[n-]c(=O)c1=O)C1CC1	ZINC000729262583	582146169	/nfs/dbraw/zinc/14/61/69/582146169.db2.gz	FYKALWLUZAUKBW-UHFFFAOYSA-N	-1	1	262.269	-0.559	20	30		CBEDMM
N=C(N)NN=Cc1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000731560442	582153174	/nfs/dbraw/zinc/15/31/74/582153174.db2.gz	UTABDZDUCNYNPR-UHFFFAOYSA-N	-1	1	281.228	-0.125	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000732091668	582156521	/nfs/dbraw/zinc/15/65/21/582156521.db2.gz	MPNNCMPXKRQPKA-QWRGUYRKSA-N	-1	1	290.327	-0.803	20	30		CBEDMM
C#CCN(CC)S(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735375032	582181251	/nfs/dbraw/zinc/18/12/51/582181251.db2.gz	RKINJYOOJPRZAR-UHFFFAOYSA-N	-1	1	292.324	-0.095	20	30		CBEDMM
C#CCN(CC)S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735375032	582181252	/nfs/dbraw/zinc/18/12/52/582181252.db2.gz	RKINJYOOJPRZAR-UHFFFAOYSA-N	-1	1	292.324	-0.095	20	30		CBEDMM
C#Cc1ccc(C(=O)n2ncc(-c3nn[n-]n3)c2N)nc1	ZINC000735390472	582181845	/nfs/dbraw/zinc/18/18/45/582181845.db2.gz	ZZHZJJXRYAVQET-UHFFFAOYSA-N	-1	1	280.251	-0.290	20	30		CBEDMM
C=CCNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735431642	582182421	/nfs/dbraw/zinc/18/24/21/582182421.db2.gz	HLHYCBFKFNRPBD-UHFFFAOYSA-N	-1	1	266.286	-0.274	20	30		CBEDMM
C=CCNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735431642	582182422	/nfs/dbraw/zinc/18/24/22/582182422.db2.gz	HLHYCBFKFNRPBD-UHFFFAOYSA-N	-1	1	266.286	-0.274	20	30		CBEDMM
CC(C)[C@H](C#N)N1CCN(CCC(=O)NCC(=O)[O-])CC1	ZINC000736347513	582204842	/nfs/dbraw/zinc/20/48/42/582204842.db2.gz	KOQMUPRYONPMRQ-LBPRGKRZSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
CCC[N@H+](C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736472888	582208296	/nfs/dbraw/zinc/20/82/96/582208296.db2.gz	VOLPBYDQAUZWQF-UHFFFAOYSA-N	-1	1	289.303	-0.258	20	30		CBEDMM
CCC[N@@H+](C)CC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000736472888	582208297	/nfs/dbraw/zinc/20/82/97/582208297.db2.gz	VOLPBYDQAUZWQF-UHFFFAOYSA-N	-1	1	289.303	-0.258	20	30		CBEDMM
N#Cc1ccc(C(=O)n2ncc(-c3nn[n-]n3)c2N)nc1	ZINC000737710883	582247944	/nfs/dbraw/zinc/24/79/44/582247944.db2.gz	CTMOXZWALNNIOL-UHFFFAOYSA-N	-1	1	281.239	-0.399	20	30		CBEDMM
Cn1cc(C=NN=C2[N-]S(=O)(=O)c3ccccc32)nn1	ZINC000755641476	582301942	/nfs/dbraw/zinc/30/19/42/582301942.db2.gz	ZFTNTEOTCZSGRB-UHFFFAOYSA-N	-1	1	290.308	-0.112	20	30		CBEDMM
Cc1nn(C)cc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000755703065	582302160	/nfs/dbraw/zinc/30/21/60/582302160.db2.gz	GDGOYZBGQTZDNG-UHFFFAOYSA-N	-1	1	272.272	-0.080	20	30		CBEDMM
C[C@@H]1CC(N=Nc2nc3[nH][n-]cc-3c(=O)n2)CN1C	ZINC000761809769	582316239	/nfs/dbraw/zinc/31/62/39/582316239.db2.gz	OOEYLYQWHKHDAS-ZCFIWIBFSA-N	-1	1	261.289	-0.076	20	30		CBEDMM
CC[C@@H](CC#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000762720150	582318087	/nfs/dbraw/zinc/31/80/87/582318087.db2.gz	YEWJSLXREWEFRK-VIFPVBQESA-N	-1	1	264.285	-0.265	20	30		CBEDMM
CCO[C@@H]1CC(N=NC2=NC(=O)C(=O)[N-]2)C12CCC2	ZINC000765593978	582328389	/nfs/dbraw/zinc/32/83/89/582328389.db2.gz	MCRSIJKHIIUKJZ-MRVPVSSYSA-N	-1	1	264.285	-0.077	20	30		CBEDMM
CCOC(=O)[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@@H](C)C1	ZINC000765595478	582328493	/nfs/dbraw/zinc/32/84/93/582328493.db2.gz	LKJZRPJOGWRKHP-YUMQZZPRSA-N	-1	1	294.311	-0.056	20	30		CBEDMM
CCOC(=O)[C@@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)C[C@H]1C	ZINC000765595217	582328510	/nfs/dbraw/zinc/32/85/10/582328510.db2.gz	HIKRIYGFOQNQMM-VXNVDRBHSA-N	-1	1	294.311	-0.056	20	30		CBEDMM
C#C[C@H](C)[N-]S(=O)(=O)c1n[nH]c(C)c1C(=O)OC	ZINC000770364875	582338455	/nfs/dbraw/zinc/33/84/55/582338455.db2.gz	RJIBGQRFJXTAQD-LURJTMIESA-N	-1	1	271.298	-0.195	20	30		CBEDMM
C#CCOCCC(=O)N(C)C[C@@H](C)c1nn[n-]n1	ZINC000774002419	582349049	/nfs/dbraw/zinc/34/90/49/582349049.db2.gz	CXFXHZJPEKMZFY-SECBINFHSA-N	-1	1	251.290	-0.199	20	30		CBEDMM
C#CCOCC[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC000784452101	582374096	/nfs/dbraw/zinc/37/40/96/582374096.db2.gz	ONATWZVAUDULNN-UHFFFAOYSA-N	-1	1	287.293	-0.006	20	30		CBEDMM
C#C[C@H](CCC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000791741966	582393977	/nfs/dbraw/zinc/39/39/77/582393977.db2.gz	AGSQLVPRYQUUQN-SNVBAGLBSA-N	-1	1	263.297	-0.155	20	30		CBEDMM
CC1(C)NC(=O)CCC1N=Nc1nc2[nH][n-]cc-2c(=O)n1	ZINC000792999141	582396801	/nfs/dbraw/zinc/39/68/01/582396801.db2.gz	LCPFNUXBOZADJE-UHFFFAOYSA-N	-1	1	289.299	-0.112	20	30		CBEDMM
C[C@H]1CCC(N=NC2=NC(=O)C(=O)[N-]2)[C@H](n2cncn2)C1	ZINC000794526713	582405739	/nfs/dbraw/zinc/40/57/39/582405739.db2.gz	UXNBBFKVPVWZMW-IONNQARKSA-N	-1	1	289.299	-0.403	20	30		CBEDMM
Cc1cnn(C)c1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000794910345	582407118	/nfs/dbraw/zinc/40/71/18/582407118.db2.gz	ZAYNDAHMGDKICK-UHFFFAOYSA-N	-1	1	272.272	-0.080	20	30		CBEDMM
CC1(C#N)CN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000796424994	582411765	/nfs/dbraw/zinc/41/17/65/582411765.db2.gz	GRGBAFGWYCHFRQ-UHFFFAOYSA-N	-1	1	262.269	-0.701	20	30		CBEDMM
O=C1N=C(N=NC2CCCC23CCOCC3)[N-]C1=O	ZINC000799883793	582421004	/nfs/dbraw/zinc/42/10/04/582421004.db2.gz	QWWAOYUJTZSWLY-UHFFFAOYSA-N	-1	1	264.285	-0.075	20	30		CBEDMM
COC[C@H](NC(=O)c1cc([O-])cc(C#N)c1)C(N)=O	ZINC000809738790	582446336	/nfs/dbraw/zinc/44/63/36/582446336.db2.gz	JYJLMJFHJYYWPU-JTQLQIEISA-N	-1	1	263.253	-0.506	20	30		CBEDMM
C#Cc1ccccc1CC(=O)NN1CC(=O)[N-]C1=O	ZINC000809969040	582447592	/nfs/dbraw/zinc/44/75/92/582447592.db2.gz	MCFPANWKPARHIG-UHFFFAOYSA-N	-1	1	257.249	-0.207	20	30		CBEDMM
Cc1nn(C)c(N)c1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000814843158	582458234	/nfs/dbraw/zinc/45/82/34/582458234.db2.gz	MDYJJSIZZWTFNF-UHFFFAOYSA-N	-1	1	287.287	-0.498	20	30		CBEDMM
C=CCn1c(=O)[nH]nc1SCC(=O)NCC(=O)[O-]	ZINC000819719979	582538656	/nfs/dbraw/zinc/53/86/56/582538656.db2.gz	CHTNPOHSGULYQL-UHFFFAOYSA-N	-1	1	272.286	-0.537	20	30		CBEDMM
C=CCNC(=O)CN1CCN(CCCC(=O)[O-])CC1	ZINC000819720211	582538682	/nfs/dbraw/zinc/53/86/82/582538682.db2.gz	NFLFBPLPTAZHTK-UHFFFAOYSA-N	-1	1	269.345	-0.229	20	30		CBEDMM
O=C(N[C@@H]1CCCN(O)C1=O)c1ncccc1[O-]	ZINC000820471491	582570114	/nfs/dbraw/zinc/57/01/14/582570114.db2.gz	XKIUPAMHCXXHRQ-SSDOTTSWSA-N	-1	1	251.242	-0.103	20	30		CBEDMM
CN(CCC#N)C(=O)CCN1CCO[C@@H](C(=O)[O-])C1	ZINC000820579811	582575262	/nfs/dbraw/zinc/57/52/62/582575262.db2.gz	JDMBOOKYBJDOPW-SNVBAGLBSA-N	-1	1	269.301	-0.466	20	30		CBEDMM
CN(Cc1nnc[nH]1)C(=O)[C@@](C)(C#N)CC(=O)[O-]	ZINC000820607775	582576310	/nfs/dbraw/zinc/57/63/10/582576310.db2.gz	VHZACLFXDLFZQR-SNVBAGLBSA-N	-1	1	251.246	-0.232	20	30		CBEDMM
C[C@@H]1CN(c2nccnc2-c2nnn[n-]2)CCN1CC#N	ZINC000820788455	582583514	/nfs/dbraw/zinc/58/35/14/582583514.db2.gz	HPQQBDROOSJDCP-SECBINFHSA-N	-1	1	285.315	-0.309	20	30		CBEDMM
C[C@@H]1CN(c2nccnc2-c2nn[n-]n2)CCN1CC#N	ZINC000820788455	582583515	/nfs/dbraw/zinc/58/35/15/582583515.db2.gz	HPQQBDROOSJDCP-SECBINFHSA-N	-1	1	285.315	-0.309	20	30		CBEDMM
Cc1nn(C)c(N2CCOCC2)c1C=NNCCC(=O)[O-]	ZINC000821208711	582595813	/nfs/dbraw/zinc/59/58/13/582595813.db2.gz	DIUFWDODGWLBNG-UHFFFAOYSA-N	-1	1	295.343	-0.037	20	30		CBEDMM
N#C[C@H]1COCCN1C(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000822806517	582648157	/nfs/dbraw/zinc/64/81/57/582648157.db2.gz	PFCHBTNNEQAGII-VIFPVBQESA-N	-1	1	285.267	-0.374	20	30		CBEDMM
N#C[C@H]1COCCN1C(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000822806517	582648160	/nfs/dbraw/zinc/64/81/60/582648160.db2.gz	PFCHBTNNEQAGII-VIFPVBQESA-N	-1	1	285.267	-0.374	20	30		CBEDMM
C=CCCC(=O)Cn1c(=O)c(-c2nn[n-]n2)cn(C)c1=O	ZINC000823888330	582681992	/nfs/dbraw/zinc/68/19/92/582681992.db2.gz	JABDRPXTJILHAL-UHFFFAOYSA-N	-1	1	290.283	-0.738	20	30		CBEDMM
C=CCNC(=O)NC(=O)Cn1ccnc1-c1nnn[n-]1	ZINC000823925445	582682770	/nfs/dbraw/zinc/68/27/70/582682770.db2.gz	KONSCAMOQDXYIO-UHFFFAOYSA-N	-1	1	276.260	-0.925	20	30		CBEDMM
C=CCNC(=O)NC(=O)Cn1ccnc1-c1nn[n-]n1	ZINC000823925445	582682771	/nfs/dbraw/zinc/68/27/71/582682771.db2.gz	KONSCAMOQDXYIO-UHFFFAOYSA-N	-1	1	276.260	-0.925	20	30		CBEDMM
C=CCOCCNC(=O)Nc1nn(C)cc1-c1nnn[n-]1	ZINC000823925656	582682829	/nfs/dbraw/zinc/68/28/29/582682829.db2.gz	NMDASADDIVQRAR-UHFFFAOYSA-N	-1	1	292.303	-0.076	20	30		CBEDMM
C=CCOCCNC(=O)Nc1nn(C)cc1-c1nn[n-]n1	ZINC000823925656	582682831	/nfs/dbraw/zinc/68/28/31/582682831.db2.gz	NMDASADDIVQRAR-UHFFFAOYSA-N	-1	1	292.303	-0.076	20	30		CBEDMM
C[C@@H](C#N)NS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000824033777	582685768	/nfs/dbraw/zinc/68/57/68/582685768.db2.gz	ARNVWOMLHIJYOM-LURJTMIESA-N	-1	1	279.285	-0.548	20	30		CBEDMM
C[C@@H](C#N)NS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000824033777	582685769	/nfs/dbraw/zinc/68/57/69/582685769.db2.gz	ARNVWOMLHIJYOM-LURJTMIESA-N	-1	1	279.285	-0.548	20	30		CBEDMM
CC(C)OC[C@@H](O)Cn1cnc(-c2nn[n-]n2)c1C#N	ZINC000824309453	582693293	/nfs/dbraw/zinc/69/32/93/582693293.db2.gz	PGNOELLJTKLPRW-QMMMGPOBSA-N	-1	1	277.288	-0.279	20	30		CBEDMM
CN1CCC[C@@H](Cn2cnc(C#N)c2-c2nn[n-]n2)C1=O	ZINC000826028571	582755727	/nfs/dbraw/zinc/75/57/27/582755727.db2.gz	CPIGIAUYVZOYPP-QMMMGPOBSA-N	-1	1	286.299	-0.197	20	30		CBEDMM
COCCCCn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000826156168	582763895	/nfs/dbraw/zinc/76/38/95/582763895.db2.gz	RWCFESKRUVJLQG-UHFFFAOYSA-N	-1	1	262.277	-0.056	20	30		CBEDMM
N#Cc1ncn(CC(=O)NCc2ccco2)c1-c1nn[n-]n1	ZINC000826388095	582770391	/nfs/dbraw/zinc/77/03/91/582770391.db2.gz	IIMQSEWZXFTFJQ-UHFFFAOYSA-N	-1	1	298.266	-0.156	20	30		CBEDMM
C=C[C@@](C)(O)C(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC000826833835	582790064	/nfs/dbraw/zinc/79/00/64/582790064.db2.gz	JBHPBVARDJKRHO-OIBJUYFYSA-N	-1	1	253.262	-0.963	20	30		CBEDMM
C[C@@H](C(=O)N1CCN(C(=O)[O-])C[C@H]1C#N)N(C)C	ZINC000829782845	582900250	/nfs/dbraw/zinc/90/02/50/582900250.db2.gz	BLXZWFUEXREEAW-DTWKUNHWSA-N	-1	1	254.290	-0.349	20	30		CBEDMM
C[C@H]1CC(=NC([O-])=C2CCN=C3C2=NNN3C)NO1	ZINC000831398399	582979586	/nfs/dbraw/zinc/97/95/86/582979586.db2.gz	BNOZRQZKSGBMNF-NKWVEPMBSA-N	-1	1	264.289	-0.551	20	30		CBEDMM
C#CCNC(=O)[C@H](C)N1CCC([C@H](O)C(=O)[O-])CC1	ZINC000833365304	583064152	/nfs/dbraw/zinc/06/41/52/583064152.db2.gz	GDGVCQBAWACHHT-ONGXEEELSA-N	-1	1	268.313	-0.718	20	30		CBEDMM
C#CCNC(=O)N1CCN(CCC(=O)[O-])C[C@@H]1C	ZINC000833365393	583064210	/nfs/dbraw/zinc/06/42/10/583064210.db2.gz	HSYCDKZTPZAHGU-JTQLQIEISA-N	-1	1	253.302	-0.190	20	30		CBEDMM
C=CCNC(=O)CN1CCN(CCC(=O)[O-])C[C@H]1C	ZINC000833376974	583065115	/nfs/dbraw/zinc/06/51/15/583065115.db2.gz	IATXLMBPNRFOOW-LLVKDONJSA-N	-1	1	269.345	-0.231	20	30		CBEDMM
COC(=O)Cn1cc(C=NNc2nc(C)cc(=O)[n-]2)nn1	ZINC000834912187	583138207	/nfs/dbraw/zinc/13/82/07/583138207.db2.gz	KOSKAGRNBXSWOB-UHFFFAOYSA-N	-1	1	291.271	-0.299	20	30		CBEDMM
C=CCO[N-]C(=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	ZINC000837047040	583144005	/nfs/dbraw/zinc/14/40/05/583144005.db2.gz	VMXLWWGDHMEDLM-GFCCVEGCSA-N	-1	1	297.355	-0.599	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)OC	ZINC000841538599	583171501	/nfs/dbraw/zinc/17/15/01/583171501.db2.gz	APDRPQDLHIBZEA-VIFPVBQESA-N	-1	1	282.277	-0.006	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C[C@H](C)C(=O)OC)C(=O)OC	ZINC000841539939	583171744	/nfs/dbraw/zinc/17/17/44/583171744.db2.gz	HWVMBVNAANILCM-IUCAKERBSA-N	-1	1	291.325	-0.720	20	30		CBEDMM
CCOC(=O)NC1CCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000853325007	583581540	/nfs/dbraw/zinc/58/15/40/583581540.db2.gz	BNOPAPGPCHPNJO-UHFFFAOYSA-N	-1	1	295.299	-0.367	20	30		CBEDMM
C[C@]1(C#N)CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000856196036	583656883	/nfs/dbraw/zinc/65/68/83/583656883.db2.gz	BWUZTDFOSMCHDP-CYBMUJFWSA-N	-1	1	276.296	-0.311	20	30		CBEDMM
C#CC[C@H](COC)NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC000863803194	583857618	/nfs/dbraw/zinc/85/76/18/583857618.db2.gz	UIKYTRFECYGMGA-SSDOTTSWSA-N	-1	1	281.268	-0.336	20	30		CBEDMM
C#CCNC(=O)N1CC(C[N-]C(=O)C(F)(F)F)C1	ZINC000864429294	583881958	/nfs/dbraw/zinc/88/19/58/583881958.db2.gz	PXEUBZCDHTZRQK-UHFFFAOYSA-N	-1	1	263.219	-0.061	20	30		CBEDMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1c(C)nn(C)c1Cl	ZINC000867341721	583949402	/nfs/dbraw/zinc/94/94/02/583949402.db2.gz	ZBTYMDYBILOKFU-ZETCQYMHSA-N	-1	1	277.733	-0.346	20	30		CBEDMM
O=C1N=C(N=NC2CCCN3CCSC[C@H]23)[N-]C1=O	ZINC000872361372	584055776	/nfs/dbraw/zinc/05/57/76/584055776.db2.gz	YLEWMBGLZYCEPO-MRVPVSSYSA-N	-1	1	281.341	-0.844	20	30		CBEDMM
CC#CC[C@@H](CO)[N-]S(=O)(=O)N=[S@@](C)(=O)N(C)C	ZINC000882312411	584313125	/nfs/dbraw/zinc/31/31/25/584313125.db2.gz	NLSYAOCSIINCTO-HUTHGQBESA-N	-1	1	297.402	-0.831	20	30		CBEDMM
C#CC1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCCC1	ZINC000882535267	584320280	/nfs/dbraw/zinc/32/02/80/584320280.db2.gz	QNQRNRDLCGLDIA-UHFFFAOYSA-N	-1	1	275.308	-0.011	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCO2	ZINC000901052395	584843672	/nfs/dbraw/zinc/84/36/72/584843672.db2.gz	NBAKKTDLFHQRIB-UHFFFAOYSA-N	-1	1	296.304	-0.557	20	30		CBEDMM
N#CCNC(=O)CN1CCC2(C[C@H]2C(=O)[O-])CC1	ZINC000405481717	600302293	/nfs/dbraw/zinc/30/22/93/600302293.db2.gz	KFQRQCPRXFSJSC-VIFPVBQESA-N	-1	1	251.286	-0.187	20	30		CBEDMM
C=CCNC(=O)NC(=O)[C@@H](C)N1CC[C@H](CNC(=O)[O-])C1	ZINC000738494804	601941547	/nfs/dbraw/zinc/94/15/47/601941547.db2.gz	FDPSHHHMRWDPDR-NXEZZACHSA-N	-1	1	298.343	-0.024	20	30		CBEDMM
C#CCCN(C)CC(=O)N1CCN(C(=O)[O-])CC1	ZINC000738456898	603064857	/nfs/dbraw/zinc/06/48/57/603064857.db2.gz	FALRTEVRZWLHLO-UHFFFAOYSA-N	-1	1	253.302	-0.236	20	30		CBEDMM
C=CCN1CC([C@H](C)NC(=O)c2cnc([O-])n(C)c2=O)C1	ZINC000970261851	613673175	/nfs/dbraw/zinc/67/31/75/613673175.db2.gz	NUMWLZBHPLBNAZ-VIFPVBQESA-N	-1	1	292.339	-0.278	20	30		CBEDMM
C=CCN1CCN(C(=O)c2cc(=O)n3[n-]cnc3n2)CC1	ZINC000957314750	613714489	/nfs/dbraw/zinc/71/44/89/613714489.db2.gz	OFKDWEFMFUIBDN-UHFFFAOYSA-N	-1	1	288.311	-0.639	20	30		CBEDMM
O=C1N=C(N=NC2CC[C@H]3COCC[C@@H]3C2)[N-]C1=O	ZINC000901206875	656317260	/nfs/dbraw/zinc/31/72/60/656317260.db2.gz	ZNUWHKYHXFTWNZ-SFYZADRCSA-N	-1	1	264.285	-0.219	20	30		CBEDMM
C[C@H]1CC2(CC(N=NC3=NC(=O)C(=O)[N-]3)C2)CO1	ZINC000901204622	656317480	/nfs/dbraw/zinc/31/74/80/656317480.db2.gz	GNIVDCKQKVOYOT-OCAOPBLFSA-N	-1	1	250.258	-0.467	20	30		CBEDMM
O=C1N=C(N=NC2CC[C@@H]3[C@H]4OCC[C@H]4[C@@H]32)[N-]C1=O	ZINC000905456125	656358145	/nfs/dbraw/zinc/35/81/45/656358145.db2.gz	AJTDLKIOVMPSEJ-HMJBSVBGSA-N	-1	1	262.269	-0.611	20	30		CBEDMM
C=C[C@@H](O)C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907480972	656512529	/nfs/dbraw/zinc/51/25/29/656512529.db2.gz	RGIVKARZJQZSLL-NKWVEPMBSA-N	-1	1	255.303	-0.637	20	30		CBEDMM
CC#CCN1CC[C@@H](NC(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001015808444	657553899	/nfs/dbraw/zinc/55/38/99/657553899.db2.gz	XLUTXPCLISOJJE-LLVKDONJSA-N	-1	1	299.334	-0.150	20	30		CBEDMM
N#CCN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ncccc1[O-]	ZINC000958637403	658675369	/nfs/dbraw/zinc/67/53/69/658675369.db2.gz	IGVKANZSHROFJE-JZYVYDRUSA-N	-1	1	258.281	-0.029	20	30		CBEDMM
N#C[C@H]1CCCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC000928224072	659002325	/nfs/dbraw/zinc/00/23/25/659002325.db2.gz	HWAVVQXAGFIKIT-SNVBAGLBSA-N	-1	1	276.296	-0.311	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC[C@@H](N(C)Cc2nc(=O)n(C)[n-]2)C1	ZINC000971219477	659085111	/nfs/dbraw/zinc/08/51/11/659085111.db2.gz	ZKNOJIOFDRAZHT-NXEZZACHSA-N	-1	1	292.343	-0.699	20	30		CBEDMM
C[C@@H](C#N)C(=O)N1CC(NC(=O)c2ncccc2[O-])C1	ZINC000990969846	659807658	/nfs/dbraw/zinc/80/76/58/659807658.db2.gz	QALQJGNBXIOAEQ-QMMMGPOBSA-N	-1	1	274.280	-0.113	20	30		CBEDMM
C#C[C@](C)(CC)[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000384232358	790535479	/nfs/dbraw/zinc/53/54/79/790535479.db2.gz	XVTBGCUQNDLKRJ-GFCCVEGCSA-N	-1	1	299.352	-0.836	20	30		CBEDMM
CC#CCN1C[C@@H](O)[C@H](NC(=O)c2ncccc2[O-])C1	ZINC001076917202	805654886	/nfs/dbraw/zinc/65/48/86/805654886.db2.gz	VSEOSLISWQZWEZ-ZYHUDNBSSA-N	-1	1	275.308	-0.415	20	30		CBEDMM
C#CCN1C[C@@H](C)[C@H](NC(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001080575093	805990556	/nfs/dbraw/zinc/99/05/56/805990556.db2.gz	DOXNHHMEHFQLQG-ZYHUDNBSSA-N	-1	1	299.334	-0.294	20	30		CBEDMM
C[C@H](C#N)C(=O)N1C[C@@H](C)[C@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001082451415	806179456	/nfs/dbraw/zinc/17/94/56/806179456.db2.gz	ZDGWLIJBKXQOLL-IWSPIJDZSA-N	-1	1	278.316	-0.394	20	30		CBEDMM
C#CC[N@@H+]1CCC[C@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001027999275	799101709	/nfs/dbraw/zinc/10/17/09/799101709.db2.gz	FWMZCWKZIMSNTC-QMMMGPOBSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C#CCN1CCC[C@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001027999275	799101710	/nfs/dbraw/zinc/10/17/10/799101710.db2.gz	FWMZCWKZIMSNTC-QMMMGPOBSA-N	-1	1	277.284	-0.890	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CC[C@H](CN(C)Cc2n[nH]c(=O)[n-]2)C1	ZINC001029679294	799206312	/nfs/dbraw/zinc/20/63/12/799206312.db2.gz	ZCSZGRBDJIHAQZ-NXEZZACHSA-N	-1	1	292.343	-0.050	20	30		CBEDMM
C=CCN1CC(CNC(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001031817383	799547744	/nfs/dbraw/zinc/54/77/44/799547744.db2.gz	CEZSADWJYUJICC-UHFFFAOYSA-N	-1	1	265.273	-0.870	20	30		CBEDMM
C=C(C)CN1C[C@@H]2C[C@H]1CN2C(=O)Cn1c(=O)[n-][nH]c1=O	ZINC001032754967	799663625	/nfs/dbraw/zinc/66/36/25/799663625.db2.gz	XSQKENREBOWVQB-UWVGGRQHSA-N	-1	1	293.327	-0.450	20	30		CBEDMM
C#CCN1CC[C@@H](N(CC)C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC001033882362	799797321	/nfs/dbraw/zinc/79/73/21/799797321.db2.gz	BQRMEHRWVRIYLG-SECBINFHSA-N	-1	1	291.311	-0.548	20	30		CBEDMM
C=C(C)CN1CC[C@@H]1CNC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001038459428	800116244	/nfs/dbraw/zinc/11/62/44/800116244.db2.gz	PUSABFSSNUPEJE-MRVPVSSYSA-N	-1	1	279.300	-0.337	20	30		CBEDMM
C#CCCN1CC[C@@H]1CNC(=O)c1c[n-]n2c1nccc2=O	ZINC001038777250	801247610	/nfs/dbraw/zinc/24/76/10/801247610.db2.gz	DJXWTJMBTRZBJP-LLVKDONJSA-N	-1	1	299.334	-0.150	20	30		CBEDMM
C#CCN1CC[C@](C)(NC(=O)c2c[n-]n3c2nccc3=O)C1	ZINC001046681888	801784453	/nfs/dbraw/zinc/78/44/53/801784453.db2.gz	UUCHXRCZFBLMQT-HNNXBMFYSA-N	-1	1	299.334	-0.150	20	30		CBEDMM
C[C@@H]1CN(C(=O)C#CC2CC2)C[C@@H]1NCc1n[nH]c(=O)[n-]1	ZINC001054657303	802363905	/nfs/dbraw/zinc/36/39/05/802363905.db2.gz	NBUFFWTVBXNACR-KOLCDFICSA-N	-1	1	289.339	-0.140	20	30		CBEDMM
C#Cc1cncc(C(=O)NCCNCc2n[nH]c(=O)[n-]2)c1	ZINC001133593196	814274566	/nfs/dbraw/zinc/27/45/66/814274566.db2.gz	SODUZXCXTIXPAK-UHFFFAOYSA-N	-1	1	286.295	-0.594	20	30		CBEDMM
N#CCNC(=O)C[N-]C(=O)C(F)(F)c1nccs1	ZINC001322594354	803916854	/nfs/dbraw/zinc/91/68/54/803916854.db2.gz	BDLLBFWSKUGXDI-UHFFFAOYSA-N	-1	1	274.252	-0.009	20	30		CBEDMM
Cc1nn(CCC#N)c(C)c1CCC(=O)[N-]OCC(N)=O	ZINC001323397136	804020103	/nfs/dbraw/zinc/02/01/03/804020103.db2.gz	PNANATCLRYWGNL-UHFFFAOYSA-N	-1	1	293.327	-0.121	20	30		CBEDMM
CN(C)c1ncc(C=Nn2c(=O)cn[n-]c2=S)n1C	ZINC001323947954	804087462	/nfs/dbraw/zinc/08/74/62/804087462.db2.gz	FDHHJJRHIUYLQR-UHFFFAOYSA-N	-1	1	279.329	-0.391	20	30		CBEDMM
N#CCCCC(=O)N1CCO[C@H](c2nn[n-]n2)C1	ZINC001324041867	804098041	/nfs/dbraw/zinc/09/80/41/804098041.db2.gz	IJQSTWFLTCETBK-QMMMGPOBSA-N	-1	1	250.262	-0.207	20	30		CBEDMM
C#CCN1C[C@@H](NC(=O)c2n[nH]c(=O)[n-]c2=O)CC[C@@H]1C	ZINC001071651721	805254439	/nfs/dbraw/zinc/25/44/39/805254439.db2.gz	JTXUKJWEYRJSBR-IUCAKERBSA-N	-1	1	291.311	-0.501	20	30		CBEDMM
C#CCN1CCCO[C@H](CNC(=O)c2[nH]nc(C)c2[O-])C1	ZINC001073576218	805390257	/nfs/dbraw/zinc/39/02/57/805390257.db2.gz	ZXAGKSLZCXFIGW-LLVKDONJSA-N	-1	1	292.339	-0.122	20	30		CBEDMM
C#CCN1C[C@@H]2CCN(C(=O)c3n[nH]c(=O)[n-]c3=O)[C@@H]2C1	ZINC001075994993	805548867	/nfs/dbraw/zinc/54/88/67/805548867.db2.gz	SZBJQSKCTAWUQA-DTWKUNHWSA-N	-1	1	289.295	-0.938	20	30		CBEDMM
C=CCO[C@@H](C)C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001153135281	815151883	/nfs/dbraw/zinc/15/18/83/815151883.db2.gz	OZYJFMULMNDUEN-QMMMGPOBSA-N	-1	1	269.305	-0.693	20	30		CBEDMM
C=CCN1CC[C@@H](NC(=O)c2[nH]nc(C)c2[O-])[C@@H](O)C1	ZINC001090199590	810441881	/nfs/dbraw/zinc/44/18/81/810441881.db2.gz	JBFXYZLGTKKLAL-ZJUUUORDSA-N	-1	1	280.328	-0.225	20	30		CBEDMM
C#CCN1CC[C@H](NC(=O)c2ncccc2[O-])[C@H](O)C1	ZINC001090215567	810446098	/nfs/dbraw/zinc/44/60/98/810446098.db2.gz	HBVDGZNTDMMBSD-CMPLNLGQSA-N	-1	1	275.308	-0.415	20	30		CBEDMM
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)[N-]OCC(N)=O	ZINC001116459711	812263473	/nfs/dbraw/zinc/26/34/73/812263473.db2.gz	MBFYIRMRLAKHME-UHFFFAOYSA-N	-1	1	292.295	-0.259	20	30		CBEDMM
C=CCN(CC(=O)[O-])C(=O)N[C@H]1CCN(CCOC)C1	ZINC001119578067	812814422	/nfs/dbraw/zinc/81/44/22/812814422.db2.gz	WFDLVXQSVGPHMS-NSHDSACASA-N	-1	1	285.344	-0.011	20	30		CBEDMM
C=CCN(CC(=O)[O-])C(=O)N[C@@H]1CCN(CCOC)C1	ZINC001119578065	812814647	/nfs/dbraw/zinc/81/46/47/812814647.db2.gz	WFDLVXQSVGPHMS-LLVKDONJSA-N	-1	1	285.344	-0.011	20	30		CBEDMM
C#CC[C@@H](NC(=O)[C@@H](C)CN1CCOCC1)C(=O)[O-]	ZINC001119581750	812815691	/nfs/dbraw/zinc/81/56/91/812815691.db2.gz	MKGSITFWTALSEK-WDEREUQCSA-N	-1	1	268.313	-0.453	20	30		CBEDMM
C[C@@]1(C#N)CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2N)C1	ZINC001131512397	814036990	/nfs/dbraw/zinc/03/69/90/814036990.db2.gz	BJQNGSNIWXWFDH-NSHDSACASA-N	-1	1	263.257	-0.154	20	30		CBEDMM
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCNCc1n[nH]c(=O)[n-]1	ZINC001135147243	814441153	/nfs/dbraw/zinc/44/11/53/814441153.db2.gz	FWMDXPXASRSYHX-ONGXEEELSA-N	-1	1	295.343	-0.303	20	30		CBEDMM
C#CCO[C@H](C)C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC001136655696	814567433	/nfs/dbraw/zinc/56/74/33/814567433.db2.gz	DVDAIOCTWJWPIX-RKDXNWHRSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
CC#CCN(C)C(=O)c1[nH]c(=O)[n-]c(=O)c1OC	ZINC001141571120	814661862	/nfs/dbraw/zinc/66/18/62/814661862.db2.gz	XJGKENRDXSLOPQ-UHFFFAOYSA-N	-1	1	251.242	-0.008	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)Cc1cccnc1	ZINC001142141439	814696870	/nfs/dbraw/zinc/69/68/70/814696870.db2.gz	LUKWFXPOQUDVJV-UHFFFAOYSA-N	-1	1	262.229	-0.167	20	30		CBEDMM
C=C(C)C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC001142518350	814715282	/nfs/dbraw/zinc/71/52/82/814715282.db2.gz	YNAVFDPFDXXMOH-JTQLQIEISA-N	-1	1	294.311	-0.396	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CC2CCN1CC2	ZINC001142626620	814725605	/nfs/dbraw/zinc/72/56/05/814725605.db2.gz	QXGRPUJXJBPCCY-ZETCQYMHSA-N	-1	1	280.288	-0.321	20	30		CBEDMM
N=C(c1ccccc1N)N([O-])C(=O)[C@H]1CNC(=O)C1	ZINC001143298643	814768839	/nfs/dbraw/zinc/76/88/39/814768839.db2.gz	VQGOLFKRRWRIFI-SSDOTTSWSA-N	-1	1	262.269	-0.052	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cc[nH]c(=O)c1	ZINC001146897772	814854292	/nfs/dbraw/zinc/85/42/92/814854292.db2.gz	INDUEKUICGOXQY-UHFFFAOYSA-N	-1	1	264.201	-0.391	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cccc(=O)[nH]1	ZINC001147292876	814887985	/nfs/dbraw/zinc/88/79/85/814887985.db2.gz	QGZMVAIMZZIGDM-UHFFFAOYSA-N	-1	1	264.201	-0.391	20	30		CBEDMM
Cc1c(C(=O)N([O-])C(=N)c2nonc2N)cnn1C	ZINC001147457967	814895798	/nfs/dbraw/zinc/89/57/98/814895798.db2.gz	INHFWIWLZSNBIW-UHFFFAOYSA-N	-1	1	265.233	-0.449	20	30		CBEDMM
CCOC(=O)[C@H](C#N)NC(=O)c1c([O-])c(C)ncc1CO	ZINC001147843206	814919662	/nfs/dbraw/zinc/91/96/62/814919662.db2.gz	APDODMUWJBJNBV-VIFPVBQESA-N	-1	1	293.279	-0.227	20	30		CBEDMM
Cc1ncc(CO)c(C(=O)N2CCO[C@@H](C#N)C2)c1[O-]	ZINC001147838342	814919978	/nfs/dbraw/zinc/91/99/78/814919978.db2.gz	OJEDSIMGRVFQLM-JTQLQIEISA-N	-1	1	277.280	-0.048	20	30		CBEDMM
C[C@H](C#N)CNC(=O)CNC(=O)c1ncccc1[O-]	ZINC001293560712	816521365	/nfs/dbraw/zinc/52/13/65/816521365.db2.gz	QITZMQRPXSEXBG-MRVPVSSYSA-N	-1	1	262.269	-0.207	20	30		CBEDMM
C[C@@H](C#N)CNC(=O)CNC(=O)c1ncccc1[O-]	ZINC001293560720	816521392	/nfs/dbraw/zinc/52/13/92/816521392.db2.gz	QITZMQRPXSEXBG-QMMMGPOBSA-N	-1	1	262.269	-0.207	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001296952905	816621858	/nfs/dbraw/zinc/62/18/58/816621858.db2.gz	DWHDKVAOYHTWRH-SSDOTTSWSA-N	-1	1	250.262	-0.831	20	30		CBEDMM
CC[C@@H](C#N)C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001296955763	816622932	/nfs/dbraw/zinc/62/29/32/816622932.db2.gz	IYPPORNRTHHDRX-QMMMGPOBSA-N	-1	1	264.289	-0.441	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCC(=O)NC2=O)o1	ZINC001309328925	816830894	/nfs/dbraw/zinc/83/08/94/816830894.db2.gz	BFOIXOZVAFRGOU-SSDOTTSWSA-N	-1	1	283.265	-0.765	20	30		CBEDMM
C=C(C)C[C@@H]([N-]S(=O)(=O)[C@@H]1COC[C@H]1O)C(=O)OC	ZINC001309762328	816835025	/nfs/dbraw/zinc/83/50/25/816835025.db2.gz	SPRJXYQMNWSXFO-OPRDCNLKSA-N	-1	1	293.341	-0.827	20	30		CBEDMM
C=CCO[C@H]1CCN(C(=O)CCn2cc[n-]c(=O)c2=O)C1	ZINC001320353558	817325547	/nfs/dbraw/zinc/32/55/47/817325547.db2.gz	UOCUJSXGDBCGGD-NSHDSACASA-N	-1	1	293.323	-0.270	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CCc2nc[nH]c2C1	ZINC001177171112	820496854	/nfs/dbraw/zinc/49/68/54/820496854.db2.gz	FBAASPGYLMLICG-RXMQYKEDSA-N	-1	1	291.271	-0.277	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H]1CCc2[nH]cnc2C1	ZINC001177171112	820496858	/nfs/dbraw/zinc/49/68/58/820496858.db2.gz	FBAASPGYLMLICG-RXMQYKEDSA-N	-1	1	291.271	-0.277	20	30		CBEDMM
CCOC(=O)CON=C(C(=O)[N-]C#N)c1ccn[nH]1	ZINC001177264263	820501646	/nfs/dbraw/zinc/50/16/46/820501646.db2.gz	YVJFRGATCKDORY-DHDCSXOGSA-N	-1	1	265.229	-0.709	20	30		CBEDMM
N#CC(Cc1cccs1)C(=O)N[C@@H]1CO[N-]C1=O	ZINC001177915751	820549884	/nfs/dbraw/zinc/54/98/84/820549884.db2.gz	BLZBNEBHLJSIJS-IONNQARKSA-N	-1	1	265.294	-0.023	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1(c2cnccn2)CC1	ZINC001178018067	820554472	/nfs/dbraw/zinc/55/44/72/820554472.db2.gz	WHRSCCXDZXQFPU-UHFFFAOYSA-N	-1	1	289.255	-0.283	20	30		CBEDMM
CN1CCCC[C@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001178690051	820595465	/nfs/dbraw/zinc/59/54/65/820595465.db2.gz	JLASHRRUQJGSFZ-LURJTMIESA-N	-1	1	268.277	-0.321	20	30		CBEDMM
CN1CC[C@H](C(=O)N([O-])C(=N)c2nonc2N)CC1=O	ZINC001180632902	820703624	/nfs/dbraw/zinc/70/36/24/820703624.db2.gz	MWFYYKFUYFSJGL-YFKPBYRVSA-N	-1	1	282.260	-0.937	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCC(=O)C1	ZINC001181859013	820835468	/nfs/dbraw/zinc/83/54/68/820835468.db2.gz	AMYRIRQRVQIGAE-BYPYZUCNSA-N	-1	1	253.218	-0.436	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H](CO)c1ccccc1	ZINC001181922927	820838842	/nfs/dbraw/zinc/83/88/42/820838842.db2.gz	IEOUCEJFNDGUNS-MRVPVSSYSA-N	-1	1	291.267	-0.029	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@@H](CO)c1ccccc1	ZINC001181922933	820840324	/nfs/dbraw/zinc/84/03/24/820840324.db2.gz	IEOUCEJFNDGUNS-QMMMGPOBSA-N	-1	1	291.267	-0.029	20	30		CBEDMM
COc1ccc(C#CC(=O)NCc2nn[n-]n2)cc1	ZINC001182048543	820859894	/nfs/dbraw/zinc/85/98/94/820859894.db2.gz	PAZKCWNWXHCRAT-UHFFFAOYSA-N	-1	1	257.253	-0.124	20	30		CBEDMM
C[C@@H]1C(=O)OC[C@@H]1C(=O)N([O-])C(=N)c1nonc1N	ZINC001182079221	820863356	/nfs/dbraw/zinc/86/33/56/820863356.db2.gz	NVWQXLINZVSGRQ-IMJSIDKUSA-N	-1	1	269.217	-0.996	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N1CC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001182214948	820890418	/nfs/dbraw/zinc/89/04/18/820890418.db2.gz	MOKYYOKOCYAWMR-NOZJJQNGSA-N	-1	1	295.343	-0.472	20	30		CBEDMM
N#Cc1ccc(NC(=O)C[C@@H]2NC(=O)CNC2=O)c([O-])c1	ZINC001183726573	821031027	/nfs/dbraw/zinc/03/10/27/821031027.db2.gz	GXJYNWJHFLRGRD-VIFPVBQESA-N	-1	1	288.263	-0.793	20	30		CBEDMM
CC(C)C[C@@](C)(O)C(=O)N([O-])C(=N)c1nonc1N	ZINC001183964383	821044222	/nfs/dbraw/zinc/04/42/22/821044222.db2.gz	WJIYYZLBJWARSQ-SNVBAGLBSA-N	-1	1	271.277	-0.008	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)[C@H]1CCCC[C@H]1CO	ZINC001184154113	821056243	/nfs/dbraw/zinc/05/62/43/821056243.db2.gz	LMDBKFOBIVIVGA-BQBZGAKWSA-N	-1	1	283.288	-0.006	20	30		CBEDMM
CCOC(=O)[C@@H](C)C(=O)N([O-])C(=N)c1nonc1N	ZINC001184185520	821060126	/nfs/dbraw/zinc/06/01/26/821060126.db2.gz	SRFWSYFZYJIPOV-BYPYZUCNSA-N	-1	1	271.233	-0.606	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)C1(C(=O)C2CC2)CC1	ZINC001187638299	822284649	/nfs/dbraw/zinc/28/46/49/822284649.db2.gz	IKMAHGBPZVWMOC-UHFFFAOYSA-N	-1	1	279.256	-0.046	20	30		CBEDMM
N#C[C@@H](NC(=O)c1cnc(-c2ccccc2)[n-]c1=O)C(N)=O	ZINC001190268258	823809260	/nfs/dbraw/zinc/80/92/60/823809260.db2.gz	VAFDWZFNWHSBDM-SNVBAGLBSA-N	-1	1	297.274	-0.044	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2COCO2)o1	ZINC001191150160	823877210	/nfs/dbraw/zinc/87/72/10/823877210.db2.gz	VNRVCXHUGURXLK-MRVPVSSYSA-N	-1	1	258.255	-0.198	20	30		CBEDMM
N#Cc1nc(N)c([N-]C(=O)c2ncon2)nc1C#N	ZINC001192015181	823939005	/nfs/dbraw/zinc/93/90/05/823939005.db2.gz	HNLNKWZKSDDEHS-UHFFFAOYSA-N	-1	1	256.185	-0.563	20	30		CBEDMM
COC(=O)[C@H]([N-]S(=O)(=O)[C@@H](C)C#N)C1CCOCC1	ZINC001193168639	824010742	/nfs/dbraw/zinc/01/07/42/824010742.db2.gz	GAJIHGBSTVOMQD-WCBMZHEXSA-N	-1	1	290.341	-0.214	20	30		CBEDMM
COC(=O)[C@@H]([N-]S(=O)(=O)[C@H](C)C#N)C1CCOCC1	ZINC001193168638	824010880	/nfs/dbraw/zinc/01/08/80/824010880.db2.gz	GAJIHGBSTVOMQD-SCZZXKLOSA-N	-1	1	290.341	-0.214	20	30		CBEDMM
COC(=O)CC[C@H]([N-]S(=O)(=O)[C@H](C)C#N)C(=O)OC	ZINC001193168853	824010973	/nfs/dbraw/zinc/01/09/73/824010973.db2.gz	MPWZFXSTDJWQJD-SFYZADRCSA-N	-1	1	292.313	-0.687	20	30		CBEDMM
CCOC(=O)CC1([N-]S(=O)(=O)[C@H](C)C#N)COC1	ZINC001193170475	824011285	/nfs/dbraw/zinc/01/12/85/824011285.db2.gz	LRTLDYDRZVETDS-MRVPVSSYSA-N	-1	1	276.314	-0.460	20	30		CBEDMM
COC(=O)C1([N-]S(=O)(=O)[C@H](C)C#N)CCN(C)CC1	ZINC001193173252	824012929	/nfs/dbraw/zinc/01/29/29/824012929.db2.gz	LGIJIONTIYYYGX-SECBINFHSA-N	-1	1	289.357	-0.545	20	30		CBEDMM
CCOc1cc(C(=O)N([O-])C(=N)c2nonc2N)cnn1	ZINC001194450181	824074574	/nfs/dbraw/zinc/07/45/74/824074574.db2.gz	WQIGHHHEMWFBLR-UHFFFAOYSA-N	-1	1	293.243	-0.303	20	30		CBEDMM
COCCn1cnc(C(=O)N([O-])C(=N)c2nonc2N)c1	ZINC001194662948	824082749	/nfs/dbraw/zinc/08/27/49/824082749.db2.gz	PZHCJNMAZCVAKS-UHFFFAOYSA-N	-1	1	295.259	-0.648	20	30		CBEDMM
Cc1cn(C)nc1C(=O)N([O-])C(=N)c1nonc1N	ZINC001194829214	824091907	/nfs/dbraw/zinc/09/19/07/824091907.db2.gz	WXIWHBYSOHQYIY-UHFFFAOYSA-N	-1	1	265.233	-0.449	20	30		CBEDMM
N#C[C@H](NC(=O)c1cc([O-])cnc1Cl)C(N)=O	ZINC001195313099	824110922	/nfs/dbraw/zinc/11/09/22/824110922.db2.gz	PMFQIEYBZQYDKP-LURJTMIESA-N	-1	1	254.633	-0.452	20	30		CBEDMM
N=C(c1nonc1N)N([O-])C(=O)c1cnccc1C(N)=O	ZINC001195430162	824117058	/nfs/dbraw/zinc/11/70/58/824117058.db2.gz	NYSHNXIYPHOTQJ-UHFFFAOYSA-N	-1	1	291.227	-0.997	20	30		CBEDMM
C=CC[C@@](C)([N-]S(=O)(=O)CC(=O)OCC)C(=O)OC	ZINC001196005177	824143513	/nfs/dbraw/zinc/14/35/13/824143513.db2.gz	VRJOYEYIXZSETI-LLVKDONJSA-N	-1	1	293.341	-0.023	20	30		CBEDMM
COC(=O)[C@H](CS)NC(=O)c1c[nH]c(=S)[n-]c1=O	ZINC001196023202	824144481	/nfs/dbraw/zinc/14/44/81/824144481.db2.gz	FOUSRAGOHAFHNX-YFKPBYRVSA-N	-1	1	289.338	-0.328	20	30		CBEDMM
CC(=O)Nc1c[nH]c(C(=O)N([O-])C(=N)c2nonc2N)c1	ZINC001196870205	824170793	/nfs/dbraw/zinc/17/07/93/824170793.db2.gz	KKFZHGIGNOQNKZ-UHFFFAOYSA-N	-1	1	293.243	-0.205	20	30		CBEDMM
COc1cccc(CS(=O)(=O)[N-][C@H](C#N)C(N)=O)c1	ZINC001197407306	824189471	/nfs/dbraw/zinc/18/94/71/824189471.db2.gz	WTXUIFRRQDOVEF-SNVBAGLBSA-N	-1	1	283.309	-0.508	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)Cc1cccnc1	ZINC001197485235	824192792	/nfs/dbraw/zinc/19/27/92/824192792.db2.gz	FDKWCOQWEHAMFR-JTQLQIEISA-N	-1	1	283.309	-0.044	20	30		CBEDMM
N#Cc1cnc(C(=O)N([O-])C(=N)c2nonc2N)cn1	ZINC001199662601	824282207	/nfs/dbraw/zinc/28/22/07/824282207.db2.gz	WRIRXFWYGVKNNI-UHFFFAOYSA-N	-1	1	274.200	-0.830	20	30		CBEDMM
C=CCOCC(=O)N1CCC[C@@H](NCc2n[nH]c(=O)[n-]2)C1	ZINC001207683721	824434310	/nfs/dbraw/zinc/43/43/10/824434310.db2.gz	GQGPTIVCXWVCGK-SNVBAGLBSA-N	-1	1	295.343	-0.207	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)CC1CCOCC1)C(=O)OC	ZINC001212123461	824501875	/nfs/dbraw/zinc/50/18/75/824501875.db2.gz	NJCSBJWFLYQMJM-LLVKDONJSA-N	-1	1	289.353	-0.103	20	30		CBEDMM
O=S1(=O)CC[C@H](Oc2nccc(/C=N/[O-])n2)C1	ZINC001226257190	825273612	/nfs/dbraw/zinc/27/36/12/825273612.db2.gz	YPIIRSQBSSXLJL-UASDCXGESA-N	-1	1	257.271	-0.149	20	30		CBEDMM
COC(=O)c1n[n-]c(O[C@H]2CCN(CC#N)C2)n1	ZINC001228312564	825316675	/nfs/dbraw/zinc/31/66/75/825316675.db2.gz	UPUCKNVZYVOYAF-ZETCQYMHSA-N	-1	1	251.246	-0.432	20	30		CBEDMM
COC(=O)c1nc(O[C@H]2CCN(CC#N)C2)n[n-]1	ZINC001228312564	825316679	/nfs/dbraw/zinc/31/66/79/825316679.db2.gz	UPUCKNVZYVOYAF-ZETCQYMHSA-N	-1	1	251.246	-0.432	20	30		CBEDMM
C#CCOC[C@H](O)CNc1[n-]c(=O)nc2nc[nH]c21	ZINC001251891678	825804660	/nfs/dbraw/zinc/80/46/60/825804660.db2.gz	XIAJQTDOBSGGME-SSDOTTSWSA-N	-1	1	263.257	-0.567	20	30		CBEDMM
C=CCOC[C@H](O)CNc1[nH]c(=O)nc2[n-]c(=O)[nH]c21	ZINC001252493673	825874002	/nfs/dbraw/zinc/87/40/02/825874002.db2.gz	RTNWFQAZDQYNTL-ZCFIWIBFSA-N	-1	1	281.272	-0.309	20	30		CBEDMM
CCOC(=O)C(C#N)[N-]S(=O)(=O)CC(F)(F)F	ZINC001253229234	825908511	/nfs/dbraw/zinc/90/85/11/825908511.db2.gz	OWURANUNYNWEBE-RXMQYKEDSA-N	-1	1	274.220	-0.077	20	30		CBEDMM
N#C[C@H]([N-]S(=O)(=O)CCc1ccccc1F)C(N)=O	ZINC001259789954	826099000	/nfs/dbraw/zinc/09/90/00/826099000.db2.gz	WYHUULCERYGXQP-JTQLQIEISA-N	-1	1	285.300	-0.335	20	30		CBEDMM
C=CCS(=O)(=O)[N-]c1cc(N(C)CCO)ncn1	ZINC001259923045	826107656	/nfs/dbraw/zinc/10/76/56/826107656.db2.gz	PLHMYRFZTHWOEE-UHFFFAOYSA-N	-1	1	272.330	-0.167	20	30		CBEDMM
C=CCS(=O)(=O)[N-][C@H]1COCCC12OCCO2	ZINC001259933226	826108468	/nfs/dbraw/zinc/10/84/68/826108468.db2.gz	DVMUJQLTCIFZHW-VIFPVBQESA-N	-1	1	263.315	-0.376	20	30		CBEDMM
C=CCS(=O)(=O)[N-][C@H](C(=O)OCC)[C@@H](C)O	ZINC001259932929	826108619	/nfs/dbraw/zinc/10/86/19/826108619.db2.gz	CLVFKILVWWWVSV-SFYZADRCSA-N	-1	1	251.304	-0.596	20	30		CBEDMM
Cc1ccccc1CS(=O)(=O)[N-][C@@H](C#N)C(N)=O	ZINC001260024813	826119234	/nfs/dbraw/zinc/11/92/34/826119234.db2.gz	JMAQTQOBYBBSGX-JTQLQIEISA-N	-1	1	267.310	-0.208	20	30		CBEDMM
C#Cc1nc(Br)cnc1[N-]S(N)(=O)=O	ZINC001260075076	826119724	/nfs/dbraw/zinc/11/97/24/826119724.db2.gz	WNZLZZJQUYGTPJ-UHFFFAOYSA-N	-1	1	277.103	-0.164	20	30		CBEDMM
C=CC[C@H](NC(=O)[C@]1(C)C[C@@H](O)CN1C)C(=O)[O-]	ZINC001262177385	826649988	/nfs/dbraw/zinc/64/99/88/826649988.db2.gz	SQWBNGSQNDTLTF-PTRXPTGYSA-N	-1	1	256.302	-0.413	20	30		CBEDMM
CC[C@@H](CNC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)NCC#N	ZINC001269493394	827515404	/nfs/dbraw/zinc/51/54/04/827515404.db2.gz	WXLTYNZYEJCRRD-ZETCQYMHSA-N	-1	1	295.299	-0.482	20	30		CBEDMM
C=CCN1CC[C@]2(CCN(C(=O)Cc3nn[n-]n3)C2)C1=O	ZINC001269576430	827519383	/nfs/dbraw/zinc/51/93/83/827519383.db2.gz	LWOZLLREMVOKKQ-CYBMUJFWSA-N	-1	1	290.327	-0.621	20	30		CBEDMM
C=CCN(CC=C)C(=O)[C@@]1(C(=O)[O-])CNCCO1	ZINC001336690830	888847185	/nfs/dbraw/zinc/84/71/85/888847185.db2.gz	AANNEOYROCBMHG-GFCCVEGCSA-N	-1	1	254.286	-0.370	20	30		CBEDMM
COC(=O)[C@@](C)(CO)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC001463855246	914932247	/nfs/dbraw/zinc/93/22/47/914932247.db2.gz	LBMWUMHPYCKBMC-SNVBAGLBSA-N	-1	1	288.281	-0.646	20	30		CBEDMM
COc1ncccc1CC(=O)N([O-])C(=N)c1nonc1N	ZINC001176213596	884700815	/nfs/dbraw/zinc/70/08/15/884700815.db2.gz	CXNLOFLUAMYESS-UHFFFAOYSA-N	-1	1	292.255	-0.159	20	30		CBEDMM
N#Cc1ccc(N2C[C@@H](C(=O)[N-]OCCO)CC2=O)cc1	ZINC001326163776	884932623	/nfs/dbraw/zinc/93/26/23/884932623.db2.gz	ZGUIDEXWQSUYRU-NSHDSACASA-N	-1	1	289.291	-0.049	20	30		CBEDMM
CC#CCNC(=O)C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC001329082607	885917454	/nfs/dbraw/zinc/91/74/54/885917454.db2.gz	UXVODNJTSRBNJG-UHFFFAOYSA-N	-1	1	271.280	-0.580	20	30		CBEDMM
C=C(C)CCC(=O)N(C)C[C@@H](O)CNCc1n[nH]c(=O)[n-]1	ZINC001332517575	887332869	/nfs/dbraw/zinc/33/28/69/887332869.db2.gz	LZLYZOZSJMMNBD-JTQLQIEISA-N	-1	1	297.359	-0.225	20	30		CBEDMM
C=CCO[C@@H]1CCN(C(=O)CCc2nn[n-]n2)C1	ZINC001348585134	890656186	/nfs/dbraw/zinc/65/61/86/890656186.db2.gz	LQVDEGHCYDMFCE-SECBINFHSA-N	-1	1	251.290	-0.064	20	30		CBEDMM
C=C[C@@](C)(O)CC(=O)N1CC[C@H](c2nn[n-]n2)C1	ZINC001350236418	890951154	/nfs/dbraw/zinc/95/11/54/890951154.db2.gz	WYLUKXMNSUZFSP-GZMMTYOYSA-N	-1	1	251.290	-0.157	20	30		CBEDMM
CC(C)[C@H](C#N)N1CCN(C(=O)CCc2nn[n-]n2)CC1	ZINC001362217827	892508788	/nfs/dbraw/zinc/50/87/88/892508788.db2.gz	YUHNPXFPKSUKNS-NSHDSACASA-N	-1	1	291.359	-0.175	20	30		CBEDMM
CC(C)[C@@H](C#N)N1CCN(C(=O)CCc2nn[n-]n2)CC1	ZINC001362217825	892508821	/nfs/dbraw/zinc/50/88/21/892508821.db2.gz	YUHNPXFPKSUKNS-LLVKDONJSA-N	-1	1	291.359	-0.175	20	30		CBEDMM
N#Cc1ccnc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)c1	ZINC001362760421	893000174	/nfs/dbraw/zinc/00/01/74/893000174.db2.gz	KRMZCIVUDFMEBC-SNVBAGLBSA-N	-1	1	285.267	-0.320	20	30		CBEDMM
N#Cc1nc(NC(=O)C2CN([C@H]3CCOC3)C2)[n-]c1C#N	ZINC001363161611	893419348	/nfs/dbraw/zinc/41/93/48/893419348.db2.gz	VTNOXAAYEDYLJH-VIFPVBQESA-N	-1	1	286.295	-0.188	20	30		CBEDMM
N#C[C@@]1(C(=O)N2CC[C@H](c3nn[n-]n3)C2)CCCOC1	ZINC001363221095	893471936	/nfs/dbraw/zinc/47/19/36/893471936.db2.gz	UZNVBFUVYKSCAS-CABZTGNLSA-N	-1	1	276.300	-0.164	20	30		CBEDMM
N#Cc1ccc(CC(=O)N2CCOC[C@@H]2c2nn[n-]n2)cn1	ZINC001363511628	893749704	/nfs/dbraw/zinc/74/97/04/893749704.db2.gz	JJWHYOFYPGYHRZ-LLVKDONJSA-N	-1	1	299.294	-0.391	20	30		CBEDMM
Cn1c(C#N)ccc1C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001363511999	893750499	/nfs/dbraw/zinc/75/04/99/893750499.db2.gz	KJXYTVYTKCRURR-SNVBAGLBSA-N	-1	1	287.283	-0.376	20	30		CBEDMM
N#CC1(CS(=O)(=O)[N-][C@H](C(N)=O)c2ccccn2)CC1	ZINC001363984406	894131588	/nfs/dbraw/zinc/13/15/88/894131588.db2.gz	IIOMQWMCCHBSAB-JTQLQIEISA-N	-1	1	294.336	-0.169	20	30		CBEDMM
N#CCC1(O)CN(Cc2nc3c(c(=O)[n-]2)COCC3)C1	ZINC001364389572	894385154	/nfs/dbraw/zinc/38/51/54/894385154.db2.gz	ZPVPUMKACQVFPU-UHFFFAOYSA-N	-1	1	276.296	-0.285	20	30		CBEDMM
N#Cc1nccc(NCc2nc3c(c(=O)[n-]2)COCC3)n1	ZINC001364585175	894506893	/nfs/dbraw/zinc/50/68/93/894506893.db2.gz	FXGATOCUBSAYOD-UHFFFAOYSA-N	-1	1	284.279	-0.049	20	30		CBEDMM
N#Cc1cn(CCNC(=O)C(F)(F)F)c(=O)[n-]c1=O	ZINC001364913103	894680268	/nfs/dbraw/zinc/68/02/68/894680268.db2.gz	KKGJOWCXAMHDAC-UHFFFAOYSA-N	-1	1	276.174	-0.501	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)NC[C@H](C)C#N)[n-]n1	ZINC001365132301	894774972	/nfs/dbraw/zinc/77/49/72/894774972.db2.gz	CXKCJRAJNOLGBK-ZCFIWIBFSA-N	-1	1	272.286	-0.366	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)NC[C@H](C)C#N)n[n-]1	ZINC001365132301	894774982	/nfs/dbraw/zinc/77/49/82/894774982.db2.gz	CXKCJRAJNOLGBK-ZCFIWIBFSA-N	-1	1	272.286	-0.366	20	30		CBEDMM
CC(C)(C#N)CS(=O)(=O)[N-][C@]1(C(N)=O)CCOC1	ZINC001365427717	894957370	/nfs/dbraw/zinc/95/73/70/894957370.db2.gz	MDLUMSGJMIITKX-SNVBAGLBSA-N	-1	1	275.330	-0.900	20	30		CBEDMM
COC(=O)[C@@](C)(CO)[N-]S(=O)(=O)CC(C)(C)CC#N	ZINC001365713250	895099210	/nfs/dbraw/zinc/09/92/10/895099210.db2.gz	FNETZXADQSFJGZ-LLVKDONJSA-N	-1	1	292.357	-0.230	20	30		CBEDMM
C[C@@H](C#N)C(=O)N[C@]1(C)CCN(Cc2nc(=O)n(C)[n-]2)C1	ZINC001368158734	895925077	/nfs/dbraw/zinc/92/50/77/895925077.db2.gz	XGKNRADYMIOYFU-TVQRCGJNSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
Cn1cnnc1[C@H](CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC001453825387	914147094	/nfs/dbraw/zinc/14/70/94/914147094.db2.gz	KBYHPKPUDKRLME-JTQLQIEISA-N	-1	1	287.279	-0.144	20	30		CBEDMM
C=C[C@](C)(O)CC(=O)N[C@H](COC)c1nn[n-]n1	ZINC001455731775	914399284	/nfs/dbraw/zinc/39/92/84/914399284.db2.gz	ZNXWCKROSFQGKH-XCBNKYQSSA-N	-1	1	255.278	-0.670	20	30		CBEDMM
COC[C@@H](NC(=O)c1ccc(C#N)nc1)c1nn[n-]n1	ZINC001455729115	914401289	/nfs/dbraw/zinc/40/12/89/914401289.db2.gz	LLTQJHKKPUESKM-SECBINFHSA-N	-1	1	273.256	-0.416	20	30		CBEDMM
C[C@@H](C#N)C(=O)NC[C@H](CO)NC(=O)c1ncccc1[O-]	ZINC001395799736	901269495	/nfs/dbraw/zinc/26/94/95/901269495.db2.gz	IOLNPMZJDBJZQL-DTWKUNHWSA-N	-1	1	292.295	-0.846	20	30		CBEDMM
C[C@H](C#N)C(=O)NC[C@@H]1CCCN1Cc1nc(=O)n(C)[n-]1	ZINC001403983146	902922387	/nfs/dbraw/zinc/92/23/87/902922387.db2.gz	IJPQSLVLJJTNLK-ZJUUUORDSA-N	-1	1	292.343	-0.651	20	30		CBEDMM
N#Cc1cc(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)co1	ZINC001412525560	904606953	/nfs/dbraw/zinc/60/69/53/904606953.db2.gz	JTFIASNZFSBXAZ-SECBINFHSA-N	-1	1	274.240	-0.122	20	30		CBEDMM
N#CC1(CNC(=O)CCCc2nn[n-]n2)CCOCC1	ZINC001412787463	904721547	/nfs/dbraw/zinc/72/15/47/904721547.db2.gz	MRQXGWXITRWABW-UHFFFAOYSA-N	-1	1	278.316	-0.041	20	30		CBEDMM
COc1cnc([C@@H]2CCCN2CC(=O)NCC#N)[n-]c1=O	ZINC001460908042	914837436	/nfs/dbraw/zinc/83/74/36/914837436.db2.gz	IBSBUBRSBLKPQJ-VIFPVBQESA-N	-1	1	291.311	-0.033	20	30		CBEDMM
CN(C(=O)CNC(=O)c1ccc(C#N)cc1)c1nn[n-]n1	ZINC001413330169	905020576	/nfs/dbraw/zinc/02/05/76/905020576.db2.gz	YKHURDPCNHPRLM-UHFFFAOYSA-N	-1	1	285.267	-0.536	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N(C)C[C@H](C)C#N)[n-]n1	ZINC001414200265	905366383	/nfs/dbraw/zinc/36/63/83/905366383.db2.gz	UDOBVCUUEVWQLK-SSDOTTSWSA-N	-1	1	286.313	-0.024	20	30		CBEDMM
COC(=O)c1cc(S(=O)(=O)N(C)C[C@H](C)C#N)n[n-]1	ZINC001414200265	905366402	/nfs/dbraw/zinc/36/64/02/905366402.db2.gz	UDOBVCUUEVWQLK-SSDOTTSWSA-N	-1	1	286.313	-0.024	20	30		CBEDMM
N#Cc1ccncc1C(=O)N1CCC(O)(c2nn[n-]n2)CC1	ZINC001433936877	909920788	/nfs/dbraw/zinc/92/07/88/909920788.db2.gz	LKPJTURYCGHUBB-UHFFFAOYSA-N	-1	1	299.294	-0.410	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCC(O)(c3nn[n-]n3)CC2)nc1	ZINC001433939929	909923851	/nfs/dbraw/zinc/92/38/51/909923851.db2.gz	ZKEJFTOHWCIFDN-UHFFFAOYSA-N	-1	1	299.294	-0.410	20	30		CBEDMM
Cc1cc(NC(=O)NN2CC(=O)[N-]C2=O)ncc1C#N	ZINC001467109663	915180079	/nfs/dbraw/zinc/18/00/79/915180079.db2.gz	LWCGQYFHHCWKEO-UHFFFAOYSA-N	-1	1	274.240	-0.150	20	30		CBEDMM
C#C[C@H](CO)NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC001468484611	915307732	/nfs/dbraw/zinc/30/77/32/915307732.db2.gz	XZEXRSYDOPOYBK-SSDOTTSWSA-N	-1	1	251.198	-0.581	20	30		CBEDMM
CN(CC(=O)Nc1nc(C#N)c(C#N)[n-]1)[C@@H]1CCC[C@H]1O	ZINC001469565148	915411937	/nfs/dbraw/zinc/41/19/37/915411937.db2.gz	AFIQJHKUEGTLMY-GHMZBOCLSA-N	-1	1	288.311	-0.063	20	30		CBEDMM
CC[C@@H](C#N)C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC001470935699	915536159	/nfs/dbraw/zinc/53/61/59/915536159.db2.gz	REXBYYJMXWHALD-JGVFFNPUSA-N	-1	1	250.262	-0.351	20	30		CBEDMM
C=CCOCC(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001472497797	915741751	/nfs/dbraw/zinc/74/17/51/915741751.db2.gz	DCJZCHBXBJWXML-UHFFFAOYSA-N	-1	1	260.275	-0.651	20	30		CBEDMM
C=CCOCC(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001472497797	915741763	/nfs/dbraw/zinc/74/17/63/915741763.db2.gz	DCJZCHBXBJWXML-UHFFFAOYSA-N	-1	1	260.275	-0.651	20	30		CBEDMM
N#Cc1ncn(CC[N-]S(=O)(=O)c2ccns2)n1	ZINC001475277883	915922075	/nfs/dbraw/zinc/92/20/75/915922075.db2.gz	ZCOBPUWDNNOEIT-UHFFFAOYSA-N	-1	1	284.326	-0.415	20	30		CBEDMM
C#C[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)[nH]c1=O)C(C)C	ZINC001475247571	915922628	/nfs/dbraw/zinc/92/26/28/915922628.db2.gz	CSEGQOBCUTUGMG-MRVPVSSYSA-N	-1	1	285.325	-0.578	20	30		CBEDMM
C=CCOCC(=O)N(C)CCN(C)Cc1nc(=O)n(C)[n-]1	ZINC001482585529	917171266	/nfs/dbraw/zinc/17/12/66/917171266.db2.gz	WJICGDKZKTXDFK-UHFFFAOYSA-N	-1	1	297.359	-0.799	20	30		CBEDMM
C=CCOCC(=O)NCCNC(=O)c1ncccc1[O-]	ZINC001491178152	919067484	/nfs/dbraw/zinc/06/74/84/919067484.db2.gz	QRRXZQGLAKQSNE-UHFFFAOYSA-N	-1	1	279.296	-0.164	20	30		CBEDMM
C=C(C)C[C@@H](NC(C)=O)C(=O)NCc1nc([O-])cc(=O)[nH]1	ZINC001557703479	924132723	/nfs/dbraw/zinc/13/27/23/924132723.db2.gz	WURDXDWBPVVBEI-SECBINFHSA-N	-1	1	294.311	-0.025	20	30		CBEDMM
C#CCSCC(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC001558921915	924206349	/nfs/dbraw/zinc/20/63/49/924206349.db2.gz	GZXREOXTOJKPIJ-UHFFFAOYSA-N	-1	1	274.327	-0.487	20	30		CBEDMM
C#CCSCC(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC001558921915	924206358	/nfs/dbraw/zinc/20/63/58/924206358.db2.gz	GZXREOXTOJKPIJ-UHFFFAOYSA-N	-1	1	274.327	-0.487	20	30		CBEDMM
CN(CCCc1[nH]nc(N)c1C#N)Cc1n[nH]c(=O)[n-]1	ZINC000089267609	351728578	/nfs/dbraw/zinc/72/85/78/351728578.db2.gz	DFDQKTFSDPPJEP-UHFFFAOYSA-N	-1	1	276.304	-0.660	20	30		CBEDMM
N#Cc1ccc(C(=O)N2CCN(CC(N)=O)CC2)cc1[O-]	ZINC000188382485	352151972	/nfs/dbraw/zinc/15/19/72/352151972.db2.gz	CULTXSYBOIHECV-UHFFFAOYSA-N	-1	1	288.307	-0.493	20	30		CBEDMM
C=C(C)[C@H](CC(=O)NN1CC(=O)[N-]C1=O)OCC	ZINC000270448294	352492132	/nfs/dbraw/zinc/49/21/32/352492132.db2.gz	OZGDFGVQCYRBCO-QMMMGPOBSA-N	-1	1	255.274	-0.059	20	30		CBEDMM
CC(=O)NCC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000286366473	352643279	/nfs/dbraw/zinc/64/32/79/352643279.db2.gz	CKAQETKCCNWFKA-UHFFFAOYSA-N	-1	1	257.271	-0.434	20	30		CBEDMM
CN1C(=O)C[C@H]([N-]S(=O)(=O)c2ccc(C#N)o2)C1=O	ZINC000287279689	352654726	/nfs/dbraw/zinc/65/47/26/352654726.db2.gz	IQLZGGCYPNIGBM-ZETCQYMHSA-N	-1	1	283.265	-0.813	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CC[C@@H](CO)O2)o1	ZINC000292589763	198343418	/nfs/dbraw/zinc/34/34/18/198343418.db2.gz	AWMTUPLZHYPWKX-ZJUUUORDSA-N	-1	1	286.309	-0.031	20	30		CBEDMM
N#CCC1(O)CN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1	ZINC000356543166	353598171	/nfs/dbraw/zinc/59/81/71/353598171.db2.gz	BHHVKHOKBSOOLP-UHFFFAOYSA-N	-1	1	278.224	-0.204	20	30		CBEDMM
C=CCOC[C@H]([N-]S(=O)(=O)N(C)CCC)C(=O)OC	ZINC000360594544	353657927	/nfs/dbraw/zinc/65/79/27/353657927.db2.gz	AZMRBHQBOKLZIN-JTQLQIEISA-N	-1	1	294.373	-0.093	20	30		CBEDMM
Cn1nnc(C[N-]S(=O)(=O)CC2(C#N)CCCC2)n1	ZINC000362991314	353669235	/nfs/dbraw/zinc/66/92/35/353669235.db2.gz	WLKRAZRLVJYCJA-UHFFFAOYSA-N	-1	1	284.345	-0.287	20	30		CBEDMM
CN1C[C@@H]([N-]S(=O)(=O)c2ccc(C#N)o2)CC1=O	ZINC000408111606	353850436	/nfs/dbraw/zinc/85/04/36/353850436.db2.gz	DHZFTVVXKSIFET-ZETCQYMHSA-N	-1	1	269.282	-0.340	20	30		CBEDMM
CC(C)N1C(=O)C[C@@H]([N-]S(=O)(=O)[C@@H](C)C#N)C1=O	ZINC000416421147	353968622	/nfs/dbraw/zinc/96/86/22/353968622.db2.gz	ZGFNUOMKJWYZOV-JGVFFNPUSA-N	-1	1	273.314	-0.646	20	30		CBEDMM
C=CCC[C@@H](CO)NC(=O)CNC(=O)c1ncccc1[O-]	ZINC000456765440	354366717	/nfs/dbraw/zinc/36/67/17/354366717.db2.gz	GZBRQNUFAFHUTB-JTQLQIEISA-N	-1	1	293.323	-0.040	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2COC[C@H]2O)o1	ZINC000565235408	354733842	/nfs/dbraw/zinc/73/38/42/354733842.db2.gz	POZXTKJPROCAHQ-HTQZYQBOSA-N	-1	1	258.255	-0.811	20	30		CBEDMM
C[N-]S(=O)(=O)c1ccc(C(=O)N2CC(C#N)C2)o1	ZINC000590483417	355081716	/nfs/dbraw/zinc/08/17/16/355081716.db2.gz	AXYKFOOAWLKJMV-UHFFFAOYSA-N	-1	1	269.282	-0.217	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1ccc([O-])c(F)c1	ZINC000588078255	355055790	/nfs/dbraw/zinc/05/57/90/355055790.db2.gz	CKGMYZCRFIVYEL-UHFFFAOYSA-N	-1	1	251.217	-0.099	20	30		CBEDMM
Cn1nnnc1CC[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000588121511	355056604	/nfs/dbraw/zinc/05/66/04/355056604.db2.gz	NVXZZKDDNMHXFX-UHFFFAOYSA-N	-1	1	282.285	-0.804	20	30		CBEDMM
COCC[C@@H](NC(=O)c1cc([O-])cc(C#N)c1)C(N)=O	ZINC000589197153	355065534	/nfs/dbraw/zinc/06/55/34/355065534.db2.gz	YHJJMGRIZQVSAZ-LLVKDONJSA-N	-1	1	277.280	-0.116	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CC[C@H](S(N)(=O)=O)C2)c1	ZINC000589191147	355065780	/nfs/dbraw/zinc/06/57/80/355065780.db2.gz	MPAQXBUEXLGQFO-NSHDSACASA-N	-1	1	295.320	-0.233	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N[C@@]2(C(N)=O)CCOC2)c1	ZINC000594402713	355246255	/nfs/dbraw/zinc/24/62/55/355246255.db2.gz	PFSZFMGCEAHXQV-ZDUSSCGKSA-N	-1	1	275.264	-0.362	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H](O)Cn2ccnn2)o1	ZINC000594783472	355262033	/nfs/dbraw/zinc/26/20/33/355262033.db2.gz	FSPZYQMQOUMBFX-QMMMGPOBSA-N	-1	1	297.296	-0.918	20	30		CBEDMM
COC(=O)C[C@H](O)CNC(=O)c1cc([O-])cc(C#N)c1	ZINC000600459768	355549189	/nfs/dbraw/zinc/54/91/89/355549189.db2.gz	SBMQEHUDOAVENG-NSHDSACASA-N	-1	1	278.264	-0.082	20	30		CBEDMM
COc1cc(C#N)ccc1OCC(=O)NCc1nn[n-]n1	ZINC000609532969	355770600	/nfs/dbraw/zinc/77/06/00/355770600.db2.gz	SWBZMTJRUZXZKI-UHFFFAOYSA-N	-1	1	288.267	-0.225	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)NCCN2C(=O)CNC2=O)c1	ZINC000614297874	355950222	/nfs/dbraw/zinc/95/02/22/355950222.db2.gz	MKSHLSPVETVCCA-UHFFFAOYSA-N	-1	1	288.263	-0.455	20	30		CBEDMM
N#Cc1cc([O-])cc(C(=O)N2CCN(C(=O)CO)CC2)c1	ZINC000614373887	355953824	/nfs/dbraw/zinc/95/38/24/355953824.db2.gz	YRGNHDCKIRHWTQ-UHFFFAOYSA-N	-1	1	289.291	-0.459	20	30		CBEDMM
CCN(C[C@@H](C)C#N)S(=O)(=O)[N-][C@@H]1COCCC1=O	ZINC000625492045	356469367	/nfs/dbraw/zinc/46/93/67/356469367.db2.gz	ISLYDLVBQAFPPL-VHSXEESVSA-N	-1	1	289.357	-0.340	20	30		CBEDMM
Cn1cc(S(=O)(=O)[N-]CC#CCO)c(C(F)(F)F)n1	ZINC000632515654	356997618	/nfs/dbraw/zinc/99/76/18/356997618.db2.gz	IGGFMDJAMPIGRN-UHFFFAOYSA-N	-1	1	297.258	-0.287	20	30		CBEDMM
C#CC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000037490386	372759316	/nfs/dbraw/zinc/75/93/16/372759316.db2.gz	MRDSQTPFNAUUSZ-UHFFFAOYSA-N	-1	1	257.271	-0.502	20	30		CBEDMM
CC#CCNC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000121487867	220205973	/nfs/dbraw/zinc/20/59/73/220205973.db2.gz	JQDGKMSAKCXNDO-UHFFFAOYSA-N	-1	1	256.283	-0.059	20	30		CBEDMM
C#C[C@@H](C)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000186036483	220228975	/nfs/dbraw/zinc/22/89/75/220228975.db2.gz	UXFZJNLFRJDTEV-SSDOTTSWSA-N	-1	1	256.283	-0.061	20	30		CBEDMM
CN(C)c1noc(C[N-]S(=O)(=O)CC2(C#N)CC2)n1	ZINC000555806676	374297224	/nfs/dbraw/zinc/29/72/24/374297224.db2.gz	VFQQDIVSZCVSTC-UHFFFAOYSA-N	-1	1	285.329	-0.141	20	30		CBEDMM
Cn1ncc(C(=O)NC(C)(C)c2nn[n-]n2)c1C#N	ZINC000356196789	248208200	/nfs/dbraw/zinc/20/82/00/248208200.db2.gz	WODVMCMVWSPGSA-UHFFFAOYSA-N	-1	1	260.261	-0.530	20	30		CBEDMM
N#Cc1ccc(C(=O)NC2(c3nn[n-]n3)CC2)cn1	ZINC000357050352	248312925	/nfs/dbraw/zinc/31/29/25/248312925.db2.gz	HNCBFYKBNMPEJZ-UHFFFAOYSA-N	-1	1	255.241	-0.115	20	30		CBEDMM
CCOC(=O)[C@@H](CO)NC(=O)c1ccc(C#N)c([O-])c1	ZINC000356958413	535472026	/nfs/dbraw/zinc/47/20/26/535472026.db2.gz	XWNUAELGXHESHW-SNVBAGLBSA-N	-1	1	278.264	-0.082	20	30		CBEDMM
CN(C[C@H](O)CO)C(=O)c1ccc(C#N)c([O-])c1	ZINC000442820214	208367622	/nfs/dbraw/zinc/36/76/22/208367622.db2.gz	JZILZYDYWCGENX-JTQLQIEISA-N	-1	1	250.254	-0.311	20	30		CBEDMM
C#CCN(CC#N)C(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000281876163	220286589	/nfs/dbraw/zinc/28/65/89/220286589.db2.gz	CPJAGDJHUZXNGE-UHFFFAOYSA-N	-1	1	281.293	-0.213	20	30		CBEDMM
C=CCCCS(=O)(=O)[N-][C@H](C(=O)OC)[C@H](C)O	ZINC000291614113	220309170	/nfs/dbraw/zinc/30/91/70/220309170.db2.gz	BEGYEDULCFDKCU-IUCAKERBSA-N	-1	1	265.331	-0.206	20	30		CBEDMM
CNS(=O)(=O)CCNC(=O)c1ncc(C)cc1[O-]	ZINC000331285514	220376494	/nfs/dbraw/zinc/37/64/94/220376494.db2.gz	HQWCKZVOXOUVHN-UHFFFAOYSA-N	-1	1	273.314	-0.051	20	30		CBEDMM
C=C[C@H](CO)[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-]	ZINC000349811361	220445472	/nfs/dbraw/zinc/44/54/72/220445472.db2.gz	NYLQPEJQNMNIMV-SSDOTTSWSA-N	-1	1	290.301	-0.364	20	30		CBEDMM
O=C(NCC#CCO)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000352188409	228196027	/nfs/dbraw/zinc/19/60/27/228196027.db2.gz	YUDGZUSFZKWLGS-UHFFFAOYSA-N	-1	1	251.198	-0.579	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCNc2cnccn2)o1	ZINC000344305912	419771639	/nfs/dbraw/zinc/77/16/39/419771639.db2.gz	POQBTVPEMVUSSP-UHFFFAOYSA-N	-1	1	293.308	0.332	20	30		CBEDMM
Cc1onc(N)c1S(=O)(=O)[N-]C1CCN(CC#N)CC1	ZINC000589223072	420478244	/nfs/dbraw/zinc/47/82/44/420478244.db2.gz	QUOJTRBXFZCLIZ-UHFFFAOYSA-N	-1	1	299.356	-0.169	20	30		CBEDMM
C#C[C@@H](NC(=O)c1cc(=O)n2[n-]cnc2n1)C(C)C	ZINC000490638465	261176518	/nfs/dbraw/zinc/17/65/18/261176518.db2.gz	WWWPCBAFJKFCGR-MRVPVSSYSA-N	-1	1	259.269	-0.195	20	30		CBEDMM
CNC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000553799367	334399194	/nfs/dbraw/zinc/39/91/94/334399194.db2.gz	SBXBFWBWMBVQKG-ZCFIWIBFSA-N	-1	1	257.271	-0.436	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)CCCOC(C)=O)C(=O)OC	ZINC000841541772	583172042	/nfs/dbraw/zinc/17/20/42/583172042.db2.gz	VSICUNVEQZVDHP-JTQLQIEISA-N	-1	1	291.325	-0.576	20	30		CBEDMM
CN(CCC#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000729262025	582146048	/nfs/dbraw/zinc/14/60/48/582146048.db2.gz	BASBZNWTDQYQMR-UHFFFAOYSA-N	-1	1	250.258	-0.701	20	30		CBEDMM
C#CCN1CCC[C@H]1C(=O)N1CCO[C@@H](c2nn[n-]n2)C1	ZINC000732091669	582156477	/nfs/dbraw/zinc/15/64/77/582156477.db2.gz	MPNNCMPXKRQPKA-WDEREUQCSA-N	-1	1	290.327	-0.803	20	30		CBEDMM
CCC[C@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733146184	582161621	/nfs/dbraw/zinc/16/16/21/582161621.db2.gz	VANFCMOBEHGCRO-SECBINFHSA-N	-1	1	264.285	-0.265	20	30		CBEDMM
CC(C)C[C@H](C#N)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733143954	582161651	/nfs/dbraw/zinc/16/16/51/582161651.db2.gz	KBJBUTARTIYRPG-SNVBAGLBSA-N	-1	1	278.312	-0.019	20	30		CBEDMM
CCN(CC#N)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000733141159	582161728	/nfs/dbraw/zinc/16/17/28/582161728.db2.gz	ZFEWRHRYGKRODI-UHFFFAOYSA-N	-1	1	250.258	-0.701	20	30		CBEDMM
C#CCNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000735381674	582181453	/nfs/dbraw/zinc/18/14/53/582181453.db2.gz	OGINHJUIEBYBRF-UHFFFAOYSA-N	-1	1	264.270	-0.827	20	30		CBEDMM
C#CCNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000735381674	582181454	/nfs/dbraw/zinc/18/14/54/582181454.db2.gz	OGINHJUIEBYBRF-UHFFFAOYSA-N	-1	1	264.270	-0.827	20	30		CBEDMM
C=CCCn1c(=O)c(-c2nn[n-]n2)cn(CC)c1=O	ZINC000735416871	582182093	/nfs/dbraw/zinc/18/20/93/582182093.db2.gz	SFFJWHXKCVFFAG-UHFFFAOYSA-N	-1	1	262.273	-0.214	20	30		CBEDMM
CC#CCn1c(=O)c(-c2nn[n-]n2)cn(CC)c1=O	ZINC000735447999	582182753	/nfs/dbraw/zinc/18/27/53/582182753.db2.gz	GYEDWRFXQGOEOP-UHFFFAOYSA-N	-1	1	260.257	-0.767	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)c2c[nH]cn2)nc1-c1nn[nH]n1	ZINC000737704642	582247602	/nfs/dbraw/zinc/24/76/02/582247602.db2.gz	IGZVFJHIFDQXBZ-UHFFFAOYSA-N	-1	1	270.216	-0.563	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)CCn2ccnc2)nc1-c1nn[nH]n1	ZINC000737704657	582247617	/nfs/dbraw/zinc/24/76/17/582247617.db2.gz	INFFPMOWMLPJHL-UHFFFAOYSA-N	-1	1	298.270	-0.313	20	30		CBEDMM
N#Cc1cnn(C(=O)c2ccc(-c3nnn[n-]3)nc2)c1N	ZINC000737728241	582248142	/nfs/dbraw/zinc/24/81/42/582248142.db2.gz	KCADLSNSZRXLTH-UHFFFAOYSA-N	-1	1	281.239	-0.399	20	30		CBEDMM
N#Cc1cnn(C(=O)c2ccc(-c3nn[n-]n3)nc2)c1N	ZINC000737728241	582248143	/nfs/dbraw/zinc/24/81/43/582248143.db2.gz	KCADLSNSZRXLTH-UHFFFAOYSA-N	-1	1	281.239	-0.399	20	30		CBEDMM
N#Cc1ccc(CC(=O)NN2CC(=O)[N-]C2=O)cc1	ZINC000749931274	582290553	/nfs/dbraw/zinc/29/05/53/582290553.db2.gz	WPXMRCQQVOPZPQ-UHFFFAOYSA-N	-1	1	258.237	-0.316	20	30		CBEDMM
C=CCN(CC(=O)OCC)Cc1nc(=O)n(C)[n-]1	ZINC000754019559	582298421	/nfs/dbraw/zinc/29/84/21/582298421.db2.gz	MAKOQFWLWKQWDZ-UHFFFAOYSA-N	-1	1	254.290	-0.341	20	30		CBEDMM
O=c1nc(NN=Cc2ccc(O)cn2)nc2[nH][n-]cc1-2	ZINC000755703029	582302182	/nfs/dbraw/zinc/30/21/82/582302182.db2.gz	DRHSVFHIGZTLNT-UHFFFAOYSA-N	-1	1	271.240	-0.021	20	30		CBEDMM
C#CCOCCOC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000762711426	582318028	/nfs/dbraw/zinc/31/80/28/582318028.db2.gz	AVOLIVURPXJOMJ-UHFFFAOYSA-N	-1	1	287.293	-0.006	20	30		CBEDMM
COC(=O)c1ccc([O-])c(C=NNC2=NC(=O)C(=O)N2)c1	ZINC000765595518	582328478	/nfs/dbraw/zinc/32/84/78/582328478.db2.gz	MJEASGCMIUIVJR-UHFFFAOYSA-N	-1	1	290.235	-0.885	20	30		CBEDMM
C#CCOCCC(=O)N(C)C[C@H](C)c1nn[n-]n1	ZINC000774002954	582349022	/nfs/dbraw/zinc/34/90/22/582349022.db2.gz	CXFXHZJPEKMZFY-VIFPVBQESA-N	-1	1	251.290	-0.199	20	30		CBEDMM
C=C(C)CN(C)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000778455917	582358898	/nfs/dbraw/zinc/35/88/98/582358898.db2.gz	GMQJHSIEOSGOFR-UHFFFAOYSA-N	-1	1	251.286	-0.039	20	30		CBEDMM
COc1nccnc1C=NNc1nc2[nH][n-]cc-2c(=O)n1	ZINC000792998803	582396781	/nfs/dbraw/zinc/39/67/81/582396781.db2.gz	HSRKXTLXVGKNGT-UHFFFAOYSA-N	-1	1	286.255	-0.323	20	30		CBEDMM
N#CCNC(=O)CNC(=O)c1ccc2n[n-]c(=S)n2c1	ZINC000804819982	582430782	/nfs/dbraw/zinc/43/07/82/582430782.db2.gz	VCAQEMMUECAZEQ-UHFFFAOYSA-N	-1	1	290.308	-0.612	20	30		CBEDMM
CCNS(=O)(=O)CCNC(=O)c1cc([O-])cc(C#N)c1	ZINC000809675051	582446118	/nfs/dbraw/zinc/44/61/18/582446118.db2.gz	CHQIEJZWVGTCLW-UHFFFAOYSA-N	-1	1	297.336	-0.067	20	30		CBEDMM
CN(C)c1noc(Cn2ccc(C=N[O-])nc2=O)n1	ZINC000809997015	582447751	/nfs/dbraw/zinc/44/77/51/582447751.db2.gz	PGGOWDGXCNKLPE-UHFFFAOYSA-N	-1	1	264.245	-0.451	20	30		CBEDMM
O=C1[N-]C(=O)C(=NN=c2cc[nH]cc2Cl)C(=O)N1	ZINC000814223341	582456024	/nfs/dbraw/zinc/45/60/24/582456024.db2.gz	GTKSCLLQWNYLPQ-UHFFFAOYSA-N	-1	1	267.632	-0.709	20	30		CBEDMM
Cn1ncc(C=NNc2nc3[nH][n-]cc-3c(=O)n2)n1	ZINC000814843357	582458367	/nfs/dbraw/zinc/45/83/67/582458367.db2.gz	UDGIEQKJUMJSJK-UHFFFAOYSA-N	-1	1	259.233	-0.994	20	30		CBEDMM
O=C(N[C@@H]1CCN(O)C1=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000816697058	582481342	/nfs/dbraw/zinc/48/13/42/582481342.db2.gz	PUVVWBWGJOKZNO-ZCFIWIBFSA-N	-1	1	282.212	-0.585	20	30		CBEDMM
C=CC[C@@H](C)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819729509	582539784	/nfs/dbraw/zinc/53/97/84/582539784.db2.gz	IDAZTXSJWMTRTI-SSDOTTSWSA-N	-1	1	262.277	-0.461	20	30		CBEDMM
CC(C)(C)[C@@H](C#N)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000819898082	582545505	/nfs/dbraw/zinc/54/55/05/582545505.db2.gz	CLNPUQJHOJYECO-SSDOTTSWSA-N	-1	1	289.303	-0.487	20	30		CBEDMM
C[C@@H](CN1CCN(C)CC1)NC(=O)[C@@](C)(C#N)CC(=O)[O-]	ZINC000820095579	582551828	/nfs/dbraw/zinc/55/18/28/582551828.db2.gz	IOYYVSLMZMFWPK-SMDDNHRTSA-N	-1	1	296.371	-0.257	20	30		CBEDMM
Cc1[nH]nc([N-]S(=O)(=O)N=S(C)(C)=O)c1C#N	ZINC000820802326	582584541	/nfs/dbraw/zinc/58/45/41/582584541.db2.gz	OMDNMRATMSVRIE-UHFFFAOYSA-N	-1	1	277.331	-0.026	20	30		CBEDMM
CCC[C@@H](C#N)NC(=O)Cn1cnc(-c2nn[n-]n2)n1	ZINC000821007984	582590317	/nfs/dbraw/zinc/59/03/17/582590317.db2.gz	GAFIPSPQSRSXIW-ZETCQYMHSA-N	-1	1	275.276	-0.733	20	30		CBEDMM
CCOC(=O)/C=C/Cn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000821325175	582599455	/nfs/dbraw/zinc/59/94/55/582599455.db2.gz	CEQYWAXWPKABAA-ONEGZZNKSA-N	-1	1	288.271	-0.364	20	30		CBEDMM
COC(=O)/C(C)=C\Cn1c(N)nc(-c2nn[n-]n2)c1C#N	ZINC000821639226	582614088	/nfs/dbraw/zinc/61/40/88/582614088.db2.gz	SMCJNKWAEQMBLM-UTCJRWHESA-N	-1	1	288.271	-0.364	20	30		CBEDMM
CS(=O)(=O)CCNN=Cc1ccc(-c2nnn[n-]2)o1	ZINC000821926821	582623429	/nfs/dbraw/zinc/62/34/29/582623429.db2.gz	LMISZYHRBHXXPO-UHFFFAOYSA-N	-1	1	284.301	-0.572	20	30		CBEDMM
CS(=O)(=O)CCNN=Cc1ccc(-c2nn[n-]n2)o1	ZINC000821926821	582623431	/nfs/dbraw/zinc/62/34/31/582623431.db2.gz	LMISZYHRBHXXPO-UHFFFAOYSA-N	-1	1	284.301	-0.572	20	30		CBEDMM
Cc1nc(-c2nn[n-]n2)c(N=NCc2cnnn2C)o1	ZINC000822423178	582635005	/nfs/dbraw/zinc/63/50/05/582635005.db2.gz	IYUBQVSVGYAUEU-UHFFFAOYSA-N	-1	1	274.248	-0.262	20	30		CBEDMM
C#CCN1CCN(C(=O)c2[nH]c(=O)[n-]c(=O)c2OC)CC1	ZINC000825288107	582730900	/nfs/dbraw/zinc/73/09/00/582730900.db2.gz	ZZUHVIPMTOZEFC-UHFFFAOYSA-N	-1	1	292.295	-0.713	20	30		CBEDMM
C=CCN1C(=O)N=NC1SCC(=O)NCCC(=O)[O-]	ZINC000825711101	582744677	/nfs/dbraw/zinc/74/46/77/582744677.db2.gz	OPOQYPYHEDJJHT-UHFFFAOYSA-N	-1	1	286.313	-0.147	20	30		CBEDMM
Cc1cc(NC(=O)Cn2cnc(C#N)c2-c2nn[n-]n2)on1	ZINC000826270209	582765173	/nfs/dbraw/zinc/76/51/73/582765173.db2.gz	QAWXCKCNAXQEOP-UHFFFAOYSA-N	-1	1	299.254	-0.130	20	30		CBEDMM
Cc1cc(NC(=O)Cn2cnc(C#N)c2-c2nn[n-]n2)no1	ZINC000826270039	582765505	/nfs/dbraw/zinc/76/55/05/582765505.db2.gz	IMCKLXIVJHSANJ-UHFFFAOYSA-N	-1	1	299.254	-0.130	20	30		CBEDMM
Cn1cnc(C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)c1	ZINC000826364690	582769285	/nfs/dbraw/zinc/76/92/85/582769285.db2.gz	GOLOKPYTHVYEOY-UHFFFAOYSA-N	-1	1	284.243	-0.553	20	30		CBEDMM
N#CCCCNS(=O)(=O)c1ccc(-c2nnn[n-]2)nc1	ZINC000826381806	582769817	/nfs/dbraw/zinc/76/98/17/582769817.db2.gz	ZUFSJWCKQPVDME-UHFFFAOYSA-N	-1	1	293.312	-0.156	20	30		CBEDMM
N#CCCCNS(=O)(=O)c1ccc(-c2nn[n-]n2)nc1	ZINC000826381806	582769818	/nfs/dbraw/zinc/76/98/18/582769818.db2.gz	ZUFSJWCKQPVDME-UHFFFAOYSA-N	-1	1	293.312	-0.156	20	30		CBEDMM
N#Cc1[n-]c(NC(=O)[C@@H]2CCCO2)nc1-c1nn[nH]n1	ZINC000826382508	582770130	/nfs/dbraw/zinc/77/01/30/582770130.db2.gz	HTXRKPPYIAPNAF-LURJTMIESA-N	-1	1	274.244	-0.421	20	30		CBEDMM
N#Cc1nccn1CCOCCn1ccnc1-c1nnn[n-]1	ZINC000826388191	582770181	/nfs/dbraw/zinc/77/01/81/582770181.db2.gz	MKXZJYVHAVWGSE-UHFFFAOYSA-N	-1	1	299.298	-0.152	20	30		CBEDMM
N#Cc1nccn1CCOCCn1ccnc1-c1nn[n-]n1	ZINC000826388191	582770183	/nfs/dbraw/zinc/77/01/83/582770183.db2.gz	MKXZJYVHAVWGSE-UHFFFAOYSA-N	-1	1	299.298	-0.152	20	30		CBEDMM
N#Cc1c(-c2nn[n-]n2)ncn1CC(=O)NCC1CCC1	ZINC000826383276	582770194	/nfs/dbraw/zinc/77/01/94/582770194.db2.gz	SDVVWGVQONEXGP-UHFFFAOYSA-N	-1	1	286.299	-0.149	20	30		CBEDMM
N#Cc1ncn(CC(=O)N2CCCCC2)c1-c1nn[n-]n1	ZINC000826388433	582770456	/nfs/dbraw/zinc/77/04/56/582770456.db2.gz	YQTWUADTONUBIV-UHFFFAOYSA-N	-1	1	286.299	-0.053	20	30		CBEDMM
C=CCNC(=O)C[N-]S(=O)(=O)c1c[nH]nc1Cl	ZINC000831048832	582952091	/nfs/dbraw/zinc/95/20/91/582952091.db2.gz	PKHXZWUFFQJBBM-UHFFFAOYSA-N	-1	1	278.721	-0.356	20	30		CBEDMM
C[C@@H]1CC(=NC([O-])=C2CCN=C3C2=NNN3C)NO1	ZINC000831398401	582979692	/nfs/dbraw/zinc/97/96/92/582979692.db2.gz	BNOZRQZKSGBMNF-RQJHMYQMSA-N	-1	1	264.289	-0.551	20	30		CBEDMM
C=CCNC(=O)[C@H](C)N1CCC([C@@H](O)C(=O)[O-])CC1	ZINC000833377248	583065128	/nfs/dbraw/zinc/06/51/28/583065128.db2.gz	SUGCTDPUCUZNSS-GXSJLCMTSA-N	-1	1	270.329	-0.165	20	30		CBEDMM
C=CCNC(=O)[C@@H](C)N1CCC([C@H](O)C(=O)[O-])CC1	ZINC000833377249	583065157	/nfs/dbraw/zinc/06/51/57/583065157.db2.gz	SUGCTDPUCUZNSS-KOLCDFICSA-N	-1	1	270.329	-0.165	20	30		CBEDMM
C=CCO[N-]C(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	ZINC000837047043	583144154	/nfs/dbraw/zinc/14/41/54/583144154.db2.gz	VMXLWWGDHMEDLM-LBPRGKRZSA-N	-1	1	297.355	-0.599	20	30		CBEDMM
C#CC[C@@H]([N-]S(=O)(=O)c1ccc(C#N)o1)C(=O)OC	ZINC000841538583	583171434	/nfs/dbraw/zinc/17/14/34/583171434.db2.gz	APDRPQDLHIBZEA-SECBINFHSA-N	-1	1	282.277	-0.006	20	30		CBEDMM
C#CC[C@H]([N-]S(=O)(=O)C[C@@H](C)C(=O)OC)C(=O)OC	ZINC000841539936	583171801	/nfs/dbraw/zinc/17/18/01/583171801.db2.gz	HWVMBVNAANILCM-BDAKNGLRSA-N	-1	1	291.325	-0.720	20	30		CBEDMM
N#Cc1ccc(S(=O)(=O)[N-]CCn2cnnn2)o1	ZINC000845950973	583344703	/nfs/dbraw/zinc/34/47/03/583344703.db2.gz	QVYVVKURTNQNFC-UHFFFAOYSA-N	-1	1	268.258	-0.884	20	30		CBEDMM
C=C[C@@H](C)ONC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000846550226	583376016	/nfs/dbraw/zinc/37/60/16/583376016.db2.gz	LRTUNFZHLMLRMY-MRVPVSSYSA-N	-1	1	253.258	-0.451	20	30		CBEDMM
C=CCNC(=O)CSc1nc([O-])cc(=O)n1CCOC	ZINC000853784674	583589763	/nfs/dbraw/zinc/58/97/63/583589763.db2.gz	UQYDVNYWIIDDIE-UHFFFAOYSA-N	-1	1	299.352	-0.010	20	30		CBEDMM
C#C[C@@](C)(CC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000854697100	583616821	/nfs/dbraw/zinc/61/68/21/583616821.db2.gz	UNQMLTAIIDFPCH-ZDUSSCGKSA-N	-1	1	263.297	-0.155	20	30		CBEDMM
C[C@@H](C#N)N(C(=O)CCn1cc[n-]c(=O)c1=O)C1CC1	ZINC000855583527	583643577	/nfs/dbraw/zinc/64/35/77/583643577.db2.gz	CRKDNFOEORZMIB-VIFPVBQESA-N	-1	1	276.296	-0.170	20	30		CBEDMM
C=CCCONC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000856031160	583653469	/nfs/dbraw/zinc/65/34/69/583653469.db2.gz	FXESUZSHFWDECH-UHFFFAOYSA-N	-1	1	253.258	-0.449	20	30		CBEDMM
C#CCOCCC(=O)Nc1nc2nc(CC)cc(=O)n2[n-]1	ZINC000857685421	583681714	/nfs/dbraw/zinc/68/17/14/583681714.db2.gz	XNAIJSPNMXDNHG-UHFFFAOYSA-N	-1	1	289.295	-0.042	20	30		CBEDMM
CON(C)C(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(C#N)o1	ZINC000859403070	583718115	/nfs/dbraw/zinc/71/81/15/583718115.db2.gz	NWKUYEPUACVUFO-ZETCQYMHSA-N	-1	1	287.297	-0.162	20	30		CBEDMM
C#CC[C@H](COC)[N-]S(=O)(=O)c1c(C)onc1N	ZINC000859430127	583720275	/nfs/dbraw/zinc/72/02/75/583720275.db2.gz	MJDOIQNLHHFICA-MRVPVSSYSA-N	-1	1	273.314	-0.118	20	30		CBEDMM
CC(CS(=O)(=O)c1ccccc1)N=NC1=NCC(=O)[N-]1	ZINC000863174921	583832845	/nfs/dbraw/zinc/83/28/45/583832845.db2.gz	ITCKTKKJJBABCO-UHFFFAOYSA-N	-1	1	294.336	-0.088	20	30		CBEDMM
CCC1(CC)C(=O)NCCC1N=NC1=NCC(=O)[N-]1	ZINC000863176109	583833084	/nfs/dbraw/zinc/83/30/84/583833084.db2.gz	FPCCABPICSTJRQ-UHFFFAOYSA-N	-1	1	265.317	-0.256	20	30		CBEDMM
COC(=O)[C@@H]1CCCC(N=NC2=NCC(=O)[N-]2)C1	ZINC000863177819	583833475	/nfs/dbraw/zinc/83/34/75/583833475.db2.gz	XHKJHBKJZRPWTQ-SSDOTTSWSA-N	-1	1	252.274	-0.219	20	30		CBEDMM
C#CC[C@@H](CCOC)NC(=O)CCn1cc[n-]c(=O)c1=O	ZINC000863788217	583856677	/nfs/dbraw/zinc/85/66/77/583856677.db2.gz	KPYFWTMPNJZSDN-NSHDSACASA-N	-1	1	293.323	-0.529	20	30		CBEDMM
C#CC[C@H](CCOC)[N-]S(=O)(=O)N=S(C)(C)=O	ZINC000867568029	583958161	/nfs/dbraw/zinc/95/81/61/583958161.db2.gz	CPCLZMZTWGHVHU-SECBINFHSA-N	-1	1	282.387	-0.023	20	30		CBEDMM
CC#CC[C@H](CO)[N-]S(=O)(=O)N=[S@@](C)(=O)N(C)C	ZINC000882312412	584313080	/nfs/dbraw/zinc/31/30/80/584313080.db2.gz	NLSYAOCSIINCTO-VVVCHXIZSA-N	-1	1	297.402	-0.831	20	30		CBEDMM
C#CCNCC(=O)[N-]S(=O)(=O)c1nc(Cl)cs1	ZINC000901035943	584842273	/nfs/dbraw/zinc/84/22/73/584842273.db2.gz	YHOIVHZPWWVIPT-UHFFFAOYSA-N	-1	1	293.757	-0.176	20	30		CBEDMM
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CC1	ZINC000901058422	584844045	/nfs/dbraw/zinc/84/40/45/584844045.db2.gz	AJNPSLRBCIFXOZ-MRVPVSSYSA-N	-1	1	260.315	-0.861	20	30		CBEDMM
C#CCNC(=O)[C@@H](C)N1CC[C@@H](CNC(=O)[O-])C1	ZINC000738460817	601943696	/nfs/dbraw/zinc/94/36/96/601943696.db2.gz	OAWLVQOADNSLJS-ZJUUUORDSA-N	-1	1	253.302	-0.286	20	30		CBEDMM
C#C[C@H](C)NC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000186006781	656094371	/nfs/dbraw/zinc/09/43/71/656094371.db2.gz	FFEDHRCEIMCEOD-ZETCQYMHSA-N	-1	1	256.283	-0.061	20	30		CBEDMM
Cn1cnc(S(=O)(=O)[N-]CC#CCO)c1Cl	ZINC000718127506	656232153	/nfs/dbraw/zinc/23/21/53/656232153.db2.gz	ZHMOOPOLNQGMLC-UHFFFAOYSA-N	-1	1	263.706	-0.653	20	30		CBEDMM
C[C@H](C#N)C(=O)N1CCSC[C@H]1c1nn[n-]n1	ZINC000907472317	656510401	/nfs/dbraw/zinc/51/04/01/656510401.db2.gz	BGYMLCIDXVDZRP-RQJHMYQMSA-N	-1	1	252.303	-0.024	20	30		CBEDMM
C#CCN1CC=C(CNC(=O)c2n[nH]c(=O)[n-]c2=O)CC1	ZINC001000910179	656774733	/nfs/dbraw/zinc/77/47/33/656774733.db2.gz	XFADBWVGFIUEHJ-UHFFFAOYSA-N	-1	1	289.295	-0.722	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@H](C)CC#N	ZINC000912544591	657281907	/nfs/dbraw/zinc/28/19/07/657281907.db2.gz	PKTKGAALEKRGAO-ZCFIWIBFSA-N	-1	1	272.286	-0.223	20	30		CBEDMM
COC(=O)c1c[nH]nc1S(=O)(=O)[N-]C[C@H](C)C#N	ZINC000912541963	657282136	/nfs/dbraw/zinc/28/21/36/657282136.db2.gz	KJIOXNQICDFUCP-ZCFIWIBFSA-N	-1	1	272.286	-0.366	20	30		CBEDMM
C=CC[C@@H](CO)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OC	ZINC000912548764	657285416	/nfs/dbraw/zinc/28/54/16/657285416.db2.gz	AHEWPGMWGQDTEZ-ZETCQYMHSA-N	-1	1	289.313	-0.588	20	30		CBEDMM
C#Cc1ccc(C(=O)N2CCOC[C@H]2c2nn[n-]n2)cn1	ZINC000913495078	657474605	/nfs/dbraw/zinc/47/46/05/657474605.db2.gz	QOTBDJPRZIGAAH-NSHDSACASA-N	-1	1	284.279	-0.210	20	30		CBEDMM
C#CCO[C@@H](C)C(=O)N1CCOC[C@@H]1c1nn[n-]n1	ZINC000913499634	657476486	/nfs/dbraw/zinc/47/64/86/657476486.db2.gz	XRBREFRPWRPJAJ-DTWKUNHWSA-N	-1	1	265.273	-0.862	20	30		CBEDMM
C#CC1(O)CN(C(=O)N=c2ccnc3n(C)[n-]cc2-3)C1	ZINC000931131467	659386326	/nfs/dbraw/zinc/38/63/26/659386326.db2.gz	GUEAOBRLLHOZHY-UHFFFAOYSA-N	-1	1	271.280	-0.446	20	30		CBEDMM