smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C)c(C#CCCO)c1	ZINC000088485421	185253010	/nfs/dbraw/zinc/25/30/10/185253010.db2.gz	OPSWZUYEYGQEHO-HNNXBMFYSA-N	-1	3	306.387	1.773	10	30		DDEEHM
COc1ccc(C#CCN)c(CSc2nccc(=O)[n-]2)c1	ZINC000087795993	185232289	/nfs/dbraw/zinc/23/22/89/185232289.db2.gz	QCPIIBKYNGLYII-UHFFFAOYSA-N	-1	3	301.371	1.381	10	30		DDEEHM
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1[O-])C31CC1	ZINC000004474984	181112242	/nfs/dbraw/zinc/11/22/42/181112242.db2.gz	AARNCCBGUCFTLL-VHRAMJRJSA-N	-1	3	308.337	1.923	10	30		DDEEHM
Cc1ccc(C#N)c(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)n1	ZINC000864313896	706128668	/nfs/dbraw/zinc/12/86/68/706128668.db2.gz	ZMOWLRDHQPWUAE-ZDUSSCGKSA-N	-1	3	324.388	1.817	10	30		DDEEHM
Cc1ccnc(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c1C#N	ZINC000864313873	706129054	/nfs/dbraw/zinc/12/90/54/706129054.db2.gz	YYGJQWKLXIELDJ-GFCCVEGCSA-N	-1	3	324.388	1.817	10	30		DDEEHM
CN(C)c1ccc(C(=O)N(C)CCCCCC(=O)N[O-])cc1	ZINC000013472305	406863584	/nfs/dbraw/zinc/86/35/84/406863584.db2.gz	HWLCOKBJAWSKMD-UHFFFAOYSA-N	-1	3	307.394	1.890	10	30		DDEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1cc(C(=O)OC)ccc1Cl	ZINC000160820748	408526266	/nfs/dbraw/zinc/52/62/66/408526266.db2.gz	WNQLNZUKBOAGIT-SECBINFHSA-N	-1	3	316.766	1.707	10	30		DDEEHM
O=S(=O)(C[C@H]1CCCO1)[N-]c1ccc(C#CCO)c(F)c1	ZINC000088083130	185238935	/nfs/dbraw/zinc/23/89/35/185238935.db2.gz	FYKDQTKCQLYLQY-CYBMUJFWSA-N	-1	3	313.350	1.090	10	30		DDEEHM
NCC#Cc1cc([N-]S(=O)(=O)c2cccnc2)ccc1Cl	ZINC000094671777	193391766	/nfs/dbraw/zinc/39/17/66/193391766.db2.gz	KVVHSZUSLNHBIP-UHFFFAOYSA-N	-1	3	321.789	1.846	10	30		DDEEHM
CC(C)C[C@@](C)(O)C[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000090270879	185288686	/nfs/dbraw/zinc/28/86/86/185288686.db2.gz	DKMKDHAMOPQUKK-CQSZACIVSA-N	-1	3	314.382	1.773	10	30		DDEEHM
COc1ccc([O-])c(C(=O)Nc2ncc(C#CCO)s2)c1	ZINC000043327912	183355283	/nfs/dbraw/zinc/35/52/83/183355283.db2.gz	APLXDICXOATUAV-UHFFFAOYSA-N	-1	3	304.327	1.453	10	30		DDEEHM
COCCS(=O)(=O)[N-]c1cc(C#CCCO)ccc1Cl	ZINC000061691853	184183134	/nfs/dbraw/zinc/18/31/34/184183134.db2.gz	FHABTWVVEXLHPC-UHFFFAOYSA-N	-1	3	317.794	1.462	10	30		DDEEHM
NC(=O)CSc1nc(N=NC=CCc2ccccc2)n[n-]1	ZINC000254758610	407467012	/nfs/dbraw/zinc/46/70/12/407467012.db2.gz	JXYKTINGVLWOCR-IGWWKGIRSA-N	-1	3	302.363	1.493	10	30		DDEEHM
CCc1nc(C2([N-]S(=O)(=O)CC3(C#N)CC3)CCCC2)no1	ZINC000165844370	408813920	/nfs/dbraw/zinc/81/39/20/408813920.db2.gz	OQOAOWZCNLJDFU-UHFFFAOYSA-N	-1	3	324.406	1.624	10	30		DDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-]CC2CC(O)C2)c1	ZINC000130636923	281388895	/nfs/dbraw/zinc/38/88/95/281388895.db2.gz	WFDBYDGFMUKTMC-UHFFFAOYSA-N	-1	3	300.767	1.261	10	30		DDEEHM
Cc1ncccc1[N-]S(=O)(=O)c1ccccc1C#CCN	ZINC000091497962	193065335	/nfs/dbraw/zinc/06/53/35/193065335.db2.gz	OEAYXWMLURDRIF-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
O=C(NCc1nnc(C(F)(F)F)[n-]1)N1C[C@@H]2CCC[C@H]2C1	ZINC000330098488	223074382	/nfs/dbraw/zinc/07/43/82/223074382.db2.gz	BYMOWRRLDUYVKB-YUMQZZPRSA-N	-1	3	303.288	1.969	10	30		DDEEHM
O=C(NCc1n[n-]c(C(F)(F)F)n1)N1C[C@@H]2CCC[C@H]2C1	ZINC000330098488	223074384	/nfs/dbraw/zinc/07/43/84/223074384.db2.gz	BYMOWRRLDUYVKB-YUMQZZPRSA-N	-1	3	303.288	1.969	10	30		DDEEHM
O=C(NCc1nc(C(F)(F)F)n[n-]1)N1C[C@@H]2CCC[C@H]2C1	ZINC000330098488	223074385	/nfs/dbraw/zinc/07/43/85/223074385.db2.gz	BYMOWRRLDUYVKB-YUMQZZPRSA-N	-1	3	303.288	1.969	10	30		DDEEHM
Cc1ccc([N-]S(=O)(=O)CCOC(C)C)c(C#CCO)c1	ZINC000093667206	193287442	/nfs/dbraw/zinc/28/74/42/193287442.db2.gz	SVTZVEWUUKQJKD-UHFFFAOYSA-N	-1	3	311.403	1.506	10	30		DDEEHM
N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1c[nH]cn1	ZINC000087545588	185228106	/nfs/dbraw/zinc/22/81/06/185228106.db2.gz	QTVLWZVJCHAQET-UHFFFAOYSA-N	-1	3	310.766	1.456	10	30		DDEEHM
O=S(=O)([N-]CCC1CC1)c1c(F)cc(F)cc1C#CCO	ZINC000088463305	185251767	/nfs/dbraw/zinc/25/17/67/185251767.db2.gz	ISYSOVGUBQHTRK-UHFFFAOYSA-N	-1	3	315.341	1.387	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)c(C)c1	ZINC000088477896	185252592	/nfs/dbraw/zinc/25/25/92/185252592.db2.gz	AFDBVKPWSOZRGA-HNNXBMFYSA-N	-1	3	306.387	1.773	10	30		DDEEHM
CC(C)(C)C[N-]S(=O)(=O)c1c(F)cc(F)cc1C#CCN	ZINC000040495174	183081187	/nfs/dbraw/zinc/08/11/87/183081187.db2.gz	BEBYOWJPVAXOTI-UHFFFAOYSA-N	-1	3	316.373	1.599	10	30		DDEEHM
O=C(N[O-])c1sc2c(cc(C(F)(F)F)cc2[N+](=O)[O-])[n+]1[O-]	ZINC000584658973	337378168	/nfs/dbraw/zinc/37/81/68/337378168.db2.gz	TWASXLAFUTWTHS-UHFFFAOYSA-N	-1	3	323.208	1.581	10	30		DDEEHM
CN(C)c1nc([C@@H]2CCN(Cc3ccncc3C#N)C2)cc(=O)[n-]1	ZINC000826798986	705874284	/nfs/dbraw/zinc/87/42/84/705874284.db2.gz	OIOLBJMDUUNMFG-CYBMUJFWSA-N	-1	3	324.388	1.504	10	30		DDEEHM
NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1ccccc1[O-]	ZINC000027232493	182466370	/nfs/dbraw/zinc/46/63/70/182466370.db2.gz	GVUUHXPFVHPNHR-UHFFFAOYSA-N	-1	3	309.325	1.249	10	30		DDEEHM
C[C@@H]([N-]S(=O)(=O)C(F)F)c1ccc(C#CCCO)cc1	ZINC000049590804	183744782	/nfs/dbraw/zinc/74/47/82/183744782.db2.gz	CMMNXJZWZPARMH-SNVBAGLBSA-N	-1	3	303.330	1.624	10	30		DDEEHM
Cc1cnccc1[N-]S(=O)(=O)c1ccc(C#CCO)cc1	ZINC000111044200	194386912	/nfs/dbraw/zinc/38/69/12/194386912.db2.gz	YULJONBJPSYANY-UHFFFAOYSA-N	-1	3	302.355	1.535	10	30		DDEEHM
Cc1noc([N-]S(=O)(=O)c2cccc(C#CCN)c2)c1C	ZINC000088246021	185243492	/nfs/dbraw/zinc/24/34/92/185243492.db2.gz	NGQVIBGBPJKMJH-UHFFFAOYSA-N	-1	3	305.359	1.402	10	30		DDEEHM
CCOCCS(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2	ZINC000063154286	184274299	/nfs/dbraw/zinc/27/42/99/184274299.db2.gz	JWYDYUAZUGGKMW-UHFFFAOYSA-N	-1	3	315.420	1.044	10	30		DDEEHM
O=C(Cc1cc(N2CCCC2)nc(-c2cccc(F)c2)n1)N[O-]	ZINC000033754697	406963367	/nfs/dbraw/zinc/96/33/67/406963367.db2.gz	ZFJKUCFVGJBVDS-UHFFFAOYSA-N	-1	3	316.336	1.931	10	30		DDEEHM
N#Cc1cccc(C[N-]S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)c1	ZINC000081676099	192312102	/nfs/dbraw/zinc/31/21/02/192312102.db2.gz	KIZYINOUIFRJMP-UHFFFAOYSA-N	-1	3	323.761	1.378	10	30		DDEEHM
Cc1ccc([N-]S(=O)(=O)C[C@H]2CCCO2)c(C#CCN)c1	ZINC000063156748	184275037	/nfs/dbraw/zinc/27/50/37/184275037.db2.gz	RLICDGCCCLSPMV-CQSZACIVSA-N	-1	3	308.403	1.226	10	30		DDEEHM
O=C1[N-]C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)[C@H]1c1ccccc1	ZINC000584624092	337375265	/nfs/dbraw/zinc/37/52/65/337375265.db2.gz	SADKQLPZOMZQJZ-AAWHYMEISA-N	-1	3	314.257	1.815	10	30		DDEEHM
CN(C)c1nc([C@@H]2CCN(c3ccncc3C#N)C2)cc(=O)[n-]1	ZINC000864311677	706127750	/nfs/dbraw/zinc/12/77/50/706127750.db2.gz	AYYQYQCHWROVNE-LLVKDONJSA-N	-1	3	310.361	1.509	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2	ZINC000088475545	185252633	/nfs/dbraw/zinc/25/26/33/185252633.db2.gz	GBVOCVAGEGUPQI-QMMMGPOBSA-N	-1	3	310.404	1.309	10	30		DDEEHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C/c2ccco2)c1	ZINC000020247685	182200078	/nfs/dbraw/zinc/20/00/78/182200078.db2.gz	KBQQSUYDZFHLGV-NTEUORMPSA-N	-1	3	310.331	1.609	10	30		DDEEHM
C=CCN(Cc1cccs1)C(=O)CN(C)C[C@@H](C)C(=O)[O-]	ZINC000042706935	183299641	/nfs/dbraw/zinc/29/96/41/183299641.db2.gz	CJIKIFCPXXGEDV-GFCCVEGCSA-N	-1	3	310.419	1.915	10	30		DDEEHM
Cc1ncccc1[N-]S(=O)(=O)c1cccc(C#CCN)c1	ZINC000091497961	193065084	/nfs/dbraw/zinc/06/50/84/193065084.db2.gz	RYDCOBCYGKWGID-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
C[C@H](C#N)S(=O)(=O)[N-]c1ccc(Br)cc1N	ZINC000083913699	192390724	/nfs/dbraw/zinc/39/07/24/192390724.db2.gz	YGAXLKSHGACLGE-ZCFIWIBFSA-N	-1	3	304.169	1.685	10	30		DDEEHM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]	ZINC000061889618	184192395	/nfs/dbraw/zinc/19/23/95/184192395.db2.gz	DXBAITFMFYUXFY-WPRPVWTQSA-N	-1	3	313.310	1.704	10	30		DDEEHM
COC(=O)[C@](O)(C=C([O-])c1cccc(C#N)c1)C(F)(F)F	ZINC000536958694	354692886	/nfs/dbraw/zinc/69/28/86/354692886.db2.gz	HMTGHNHRFNBRFD-GFCCVEGCSA-N	-1	3	301.220	1.597	10	30		DDEEHM
COC(=O)c1c([O-])ccc(I)c1C#N	ZINC000306606150	409776189	/nfs/dbraw/zinc/77/61/89/409776189.db2.gz	QYDVAJWEANKFOP-UHFFFAOYSA-N	-1	3	303.055	1.655	10	30		DDEEHM
[NH3+]CC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]CCC1CC1	ZINC000088463339	185251595	/nfs/dbraw/zinc/25/15/95/185251595.db2.gz	RSZJKVHRTYGIBW-UHFFFAOYSA-N	-1	3	314.357	1.353	10	30		DDEEHM
NCC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]CCC1CC1	ZINC000088463339	185251596	/nfs/dbraw/zinc/25/15/96/185251596.db2.gz	RSZJKVHRTYGIBW-UHFFFAOYSA-N	-1	3	314.357	1.353	10	30		DDEEHM
CC[C@@](C)(CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000080881442	192197945	/nfs/dbraw/zinc/19/79/45/192197945.db2.gz	NWTSFUPPWKLANX-LBPRGKRZSA-N	-1	3	302.783	1.651	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@H](O)C2)c(Cl)c1	ZINC000611538660	360753291	/nfs/dbraw/zinc/75/32/91/360753291.db2.gz	CIVRQSBPLOWXNX-MNOVXSKESA-N	-1	3	314.794	1.793	10	30		DDEEHM
COC(=O)c1cc(S(=O)(=O)N(C)[C@@H](C)CC#N)ccc1[O-]	ZINC000063096673	184270824	/nfs/dbraw/zinc/27/08/24/184270824.db2.gz	RESUGZXFNHYICW-VIFPVBQESA-N	-1	3	312.347	1.101	10	30		DDEEHM
C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000004654759	181132483	/nfs/dbraw/zinc/13/24/83/181132483.db2.gz	XUWPJKDMEZSVTP-LTYMHZPRSA-N	-1	3	300.266	1.171	10	30	in-man	DDEEHM
N#Cc1ccccc1CS(=O)(=O)[N-]c1ccccc1CO	ZINC000042305901	183252630	/nfs/dbraw/zinc/25/26/30/183252630.db2.gz	YGETVTAUTWDUJO-UHFFFAOYSA-N	-1	3	302.355	1.992	10	30		DDEEHM
Cc1ccc(C[N-]S(=O)(=O)c2ccccc2C#CCO)o1	ZINC000053042306	183884624	/nfs/dbraw/zinc/88/46/24/183884624.db2.gz	PKYCWGBMYQUENC-UHFFFAOYSA-N	-1	3	305.355	1.410	10	30		DDEEHM
CC[C@H](CC#N)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000054178462	183928474	/nfs/dbraw/zinc/92/84/74/183928474.db2.gz	ZJZSGUAUGJPJTR-MRVPVSSYSA-N	-1	3	301.299	1.704	10	30		DDEEHM
NCC#Cc1ccc(S(=O)(=O)[N-]c2ncc[nH]2)c(Cl)c1	ZINC000110538946	194338526	/nfs/dbraw/zinc/33/85/26/194338526.db2.gz	FCMTYXKMEZWAJF-UHFFFAOYSA-N	-1	3	310.766	1.174	10	30		DDEEHM
O=C(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)N[O-]	ZINC000043014847	183327727	/nfs/dbraw/zinc/32/77/27/183327727.db2.gz	NKGRTRASISLCCZ-UHFFFAOYSA-N	-1	3	306.343	1.137	10	30	in-vivo	DDEEHM
N#Cc1cc(F)c(N2CC[C@H](c3cc(=O)[n-]c(N)n3)C2)c(F)c1	ZINC000600878958	422413154	/nfs/dbraw/zinc/41/31/54/422413154.db2.gz	HCHMZWXQZQVREV-VIFPVBQESA-N	-1	3	317.299	1.908	10	30		DDEEHM
Cc1cc([N-]S(=O)(=O)c2ccc(C#CCO)cc2)ccn1	ZINC000092365999	185314214	/nfs/dbraw/zinc/31/42/14/185314214.db2.gz	CZZFXANGNNRGMC-UHFFFAOYSA-N	-1	3	302.355	1.535	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCC[C@H](O)C2)c(Cl)c1	ZINC000611538661	360753199	/nfs/dbraw/zinc/75/31/99/360753199.db2.gz	CIVRQSBPLOWXNX-QWRGUYRKSA-N	-1	3	314.794	1.793	10	30		DDEEHM
N#CCN(CC#N)c1ncnc([N-]c2cccnc2)c1[N+](=O)[O-]	ZINC000040617916	183109563	/nfs/dbraw/zinc/10/95/63/183109563.db2.gz	HFXJLKYHEILRID-UHFFFAOYSA-N	-1	3	310.277	1.377	10	30		DDEEHM
Cc1cc(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c(C#N)cn1	ZINC000864313910	706128981	/nfs/dbraw/zinc/12/89/81/706128981.db2.gz	ZWPYSBFTQFHZAA-LBPRGKRZSA-N	-1	3	324.388	1.817	10	30		DDEEHM
CC(C)(C#N)CCCn1cc(Br)c(=O)[n-]c1=O	ZINC000087606993	185229384	/nfs/dbraw/zinc/22/93/84/185229384.db2.gz	JOOHAESQTDVROZ-UHFFFAOYSA-N	-1	3	300.156	1.629	10	30		DDEEHM
NCC#Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1F	ZINC000088083349	185239284	/nfs/dbraw/zinc/23/92/84/185239284.db2.gz	BGRCOFAJZXVCEL-UHFFFAOYSA-N	-1	3	310.375	1.998	10	30		DDEEHM
N#CC1([N-]S(=O)(=O)c2cccc3nsnc32)CCCC1	ZINC000040215439	183046142	/nfs/dbraw/zinc/04/61/42/183046142.db2.gz	MUOBVSCWERINPU-UHFFFAOYSA-N	-1	3	308.388	1.806	10	30		DDEEHM
COC(=O)[C@H]([N-]S(=O)(=O)Cc1cccc(C#N)c1)C(C)(C)C	ZINC000078806244	407046816	/nfs/dbraw/zinc/04/68/16/407046816.db2.gz	ADZRAQNHAHRDBP-ZDUSSCGKSA-N	-1	3	324.402	1.565	10	30		DDEEHM
Cc1ccccc1S(=O)(=O)[N-]c1ncc(C#CCN)s1	ZINC000088716538	185263112	/nfs/dbraw/zinc/26/31/12/185263112.db2.gz	UNOJYTSQOVCPGN-UHFFFAOYSA-N	-1	3	307.400	1.563	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2ccc3c(=O)[nH][n-]c(=O)c3c2)c1	ZINC000074859243	191373858	/nfs/dbraw/zinc/37/38/58/191373858.db2.gz	MFONEUMIKGGUSF-UHFFFAOYSA-N	-1	3	306.281	1.753	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2ccc3c(=O)[n-][nH]c(=O)c3c2)c1	ZINC000074859243	191373861	/nfs/dbraw/zinc/37/38/61/191373861.db2.gz	MFONEUMIKGGUSF-UHFFFAOYSA-N	-1	3	306.281	1.753	10	30		DDEEHM
CCn1cc([C@H]2OCC[C@@H]2NC(=O)c2csc(=O)[n-]2)cn1	ZINC000329984194	223057380	/nfs/dbraw/zinc/05/73/80/223057380.db2.gz	QDSZLJPBUMAFNL-GXSJLCMTSA-N	-1	3	308.363	1.900	10	30		DDEEHM
CCOc1cc(/C=N/[O-])ccc1OCC(=O)N1CCOCC1	ZINC000226364116	222205732	/nfs/dbraw/zinc/20/57/32/222205732.db2.gz	FROCCIAWLIPWOU-MHWRWJLKSA-N	-1	3	308.334	1.131	10	30		DDEEHM
C=C(Br)Cn1cc(Br)c(=O)[n-]c1=O	ZINC000082605001	185191007	/nfs/dbraw/zinc/19/10/07/185191007.db2.gz	VFORKHUGFCUCNP-UHFFFAOYSA-N	-1	3	309.945	1.208	10	30		DDEEHM
Cc1noc(C)c1C[N-]S(=O)(=O)c1ccc(N)cc1C#N	ZINC000092324788	185312518	/nfs/dbraw/zinc/31/25/18/185312518.db2.gz	YGNNTAYYOHTPRZ-UHFFFAOYSA-N	-1	3	306.347	1.224	10	30		DDEEHM
COC(=O)[C@@](O)(C=C([O-])c1cccc(C#N)c1)C(F)(F)F	ZINC000536958709	354692505	/nfs/dbraw/zinc/69/25/05/354692505.db2.gz	HMTGHNHRFNBRFD-LBPRGKRZSA-N	-1	3	301.220	1.597	10	30		DDEEHM
O=S(=O)([N-]CCC(F)(F)F)c1cncc(C#CCCO)c1	ZINC000063102208	184271009	/nfs/dbraw/zinc/27/10/09/184271009.db2.gz	OTPNKXWPSXJAFR-UHFFFAOYSA-N	-1	3	322.308	1.046	10	30		DDEEHM
Cc1csc([C@H](C)[N-]S(=O)(=O)c2ccc(N)cc2C#N)n1	ZINC000080259456	192017577	/nfs/dbraw/zinc/01/75/77/192017577.db2.gz	GHSFOUFGBCAGPR-VIFPVBQESA-N	-1	3	322.415	1.945	10	30		DDEEHM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000061889781	184192706	/nfs/dbraw/zinc/19/27/06/184192706.db2.gz	AFTALHDHYMPUHO-GZMMTYOYSA-N	-1	3	313.310	1.704	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCCC[C@H]2O)s1	ZINC000230344821	163347461	/nfs/dbraw/zinc/34/74/61/163347461.db2.gz	LHJFEXAUOXDYQL-GHMZBOCLSA-N	-1	3	300.405	1.592	10	30		DDEEHM
CCC[C@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC(C)(C)C	ZINC000162074931	408665332	/nfs/dbraw/zinc/66/53/32/408665332.db2.gz	RNZFLUAQIYLBMU-NSHDSACASA-N	-1	3	304.412	1.720	10	30		DDEEHM
N#CCS(=O)(=O)[N-]c1c(F)cc(F)cc1Br	ZINC000044509649	183416848	/nfs/dbraw/zinc/41/68/48/183416848.db2.gz	DWMYGOVUKNBIPB-UHFFFAOYSA-N	-1	3	311.107	1.993	10	30		DDEEHM
CN(C)c1nc([C@H]2CCN(c3cccnc3C#N)C2)cc(=O)[n-]1	ZINC000864312838	706128322	/nfs/dbraw/zinc/12/83/22/706128322.db2.gz	MJMJZKNEKRJZBR-NSHDSACASA-N	-1	3	310.361	1.509	10	30		DDEEHM
CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1n[n-]c(OC)n1	ZINC000328615332	354546678	/nfs/dbraw/zinc/54/66/78/354546678.db2.gz	ATNPNJXUAJXAPY-PSASIEDQSA-N	-1	3	306.326	1.396	10	30		DDEEHM
CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1nnc(OC)[n-]1	ZINC000328615332	354546680	/nfs/dbraw/zinc/54/66/80/354546680.db2.gz	ATNPNJXUAJXAPY-PSASIEDQSA-N	-1	3	306.326	1.396	10	30		DDEEHM
CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1nc(OC)n[n-]1	ZINC000328615332	354546681	/nfs/dbraw/zinc/54/66/81/354546681.db2.gz	ATNPNJXUAJXAPY-PSASIEDQSA-N	-1	3	306.326	1.396	10	30		DDEEHM
CC(C)C(=O)C[N-]S(=O)(=O)c1ccc(Cl)cc1C#N	ZINC000133662605	186004623	/nfs/dbraw/zinc/00/46/23/186004623.db2.gz	PZGATPBOXAPWIA-UHFFFAOYSA-N	-1	3	300.767	1.715	10	30		DDEEHM
Cn1ncc(N=Cc2ccccc2[O-])c1C(=O)N1CCOCC1	ZINC000252626775	408806919	/nfs/dbraw/zinc/80/69/19/408806919.db2.gz	RFMKETYUXNQTKF-UHFFFAOYSA-N	-1	3	314.345	1.349	10	30		DDEEHM
Cc1ccnc(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c1C#N	ZINC000864313874	706129097	/nfs/dbraw/zinc/12/90/97/706129097.db2.gz	YYGJQWKLXIELDJ-LBPRGKRZSA-N	-1	3	324.388	1.817	10	30		DDEEHM
Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1ccccc1C#N	ZINC000125861026	302675349	/nfs/dbraw/zinc/67/53/49/302675349.db2.gz	IUNSUPKAJFRGBB-LBPRGKRZSA-N	-1	3	317.374	1.272	10	30		DDEEHM
Cc1cnccc1[N-]S(=O)(=O)c1ccccc1C#CCN	ZINC000111044209	194386332	/nfs/dbraw/zinc/38/63/32/194386332.db2.gz	PLATXUKZIFCFOW-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000061889780	184192629	/nfs/dbraw/zinc/19/26/29/184192629.db2.gz	AFTALHDHYMPUHO-KCJUWKMLSA-N	-1	3	313.310	1.704	10	30		DDEEHM
CN(C)c1ccc(C=[NH+][N-]c2nnc(SCC#N)[n-]2)cc1	ZINC000005929838	181297396	/nfs/dbraw/zinc/29/73/96/181297396.db2.gz	CHPBUGBVQPBSFG-OQLLNIDSSA-N	-1	3	301.379	1.932	10	30		DDEEHM
CC(C)(C)C[N-]S(=O)(=O)c1c(F)cc(F)cc1C#CCO	ZINC000040495154	183081417	/nfs/dbraw/zinc/08/14/17/183081417.db2.gz	WJDNVOUOYLDRPI-UHFFFAOYSA-N	-1	3	317.357	1.633	10	30		DDEEHM
CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc([O-])c(N)c1	ZINC000061957789	184198925	/nfs/dbraw/zinc/19/89/25/184198925.db2.gz	WADBHTGMDRVNSU-UHFFFAOYSA-N	-1	3	303.343	1.671	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1CO	ZINC000133985531	196352114	/nfs/dbraw/zinc/35/21/14/196352114.db2.gz	IBRVTDHIASTCSK-GXFFZTMASA-N	-1	3	312.366	1.527	10	30		DDEEHM
COC(=O)c1cc(I)c(C#N)cc1[O-]	ZINC000306599066	409776293	/nfs/dbraw/zinc/77/62/93/409776293.db2.gz	GZJFPLXJDADGKM-UHFFFAOYSA-N	-1	3	303.055	1.655	10	30		DDEEHM
N#Cc1ccsc1NC(=O)CN[C@@H]1CCC[C@@H](C(=O)[O-])C1	ZINC000070571224	190906384	/nfs/dbraw/zinc/90/63/84/190906384.db2.gz	CXUAKYXVVDJSDA-MWLCHTKSSA-N	-1	3	307.375	1.791	10	30		DDEEHM
N#C[C@@]1([N-]S(=O)(=O)c2ccc(Cl)nc2)CCSC1	ZINC000040691378	183118586	/nfs/dbraw/zinc/11/85/86/183118586.db2.gz	HMTYQSIJXPRQKM-JTQLQIEISA-N	-1	3	303.796	1.413	10	30		DDEEHM
NCC#Cc1cc(F)cc(CSc2nc(N)cc(=O)[n-]2)c1	ZINC000093994238	193336325	/nfs/dbraw/zinc/33/63/25/193336325.db2.gz	DOPKHZJYPLQNPE-UHFFFAOYSA-N	-1	3	304.350	1.094	10	30		DDEEHM
COC(=O)c1cc(S(=O)(=O)N(C)[C@H](C)CC#N)ccc1[O-]	ZINC000063096676	184270820	/nfs/dbraw/zinc/27/08/20/184270820.db2.gz	RESUGZXFNHYICW-SECBINFHSA-N	-1	3	312.347	1.101	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@H]1CCCC[C@H]1O	ZINC000121309662	408183867	/nfs/dbraw/zinc/18/38/67/408183867.db2.gz	HXEWIUAKZHDYHT-ZWNOBZJWSA-N	-1	3	312.366	1.527	10	30		DDEEHM
Cc1ccc(C#CCO)cc1[N-]S(=O)(=O)CCOC(C)C	ZINC000093667211	193287395	/nfs/dbraw/zinc/28/73/95/193287395.db2.gz	YCOOTYNZTFMAPT-UHFFFAOYSA-N	-1	3	311.403	1.506	10	30		DDEEHM
Cn1cnc(S(=O)(=O)[N-]c2ccc(Cl)c(C#CCN)c2)c1	ZINC000094671789	193391511	/nfs/dbraw/zinc/39/15/11/193391511.db2.gz	LIQJBCCRNUMPDI-UHFFFAOYSA-N	-1	3	324.793	1.185	10	30		DDEEHM
Cc1cnn(CC[N-]S(=O)(=O)c2ccc(Cl)cc2C#N)c1	ZINC000157706346	248309645	/nfs/dbraw/zinc/30/96/45/248309645.db2.gz	GVHAQGYXZOHGDZ-UHFFFAOYSA-N	-1	3	324.793	1.695	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCCn2ncnc21	ZINC000097020737	407274757	/nfs/dbraw/zinc/27/47/57/407274757.db2.gz	TXEJJLABXPRPNY-NSHDSACASA-N	-1	3	321.337	1.102	10	30		DDEEHM
Cc1ccc([N-]S(=O)(=O)C[C@@H]2CCCO2)c(C#CCO)c1	ZINC000063156703	184275131	/nfs/dbraw/zinc/27/51/31/184275131.db2.gz	YQKSHGWCXSLYQS-AWEZNQCLSA-N	-1	3	309.387	1.260	10	30		DDEEHM
CCn1cnc(S(=O)(=O)[N-]c2cccc(C#CCN)c2)c1	ZINC000092910716	185348618	/nfs/dbraw/zinc/34/86/18/185348618.db2.gz	AMMMOPOCVDXGRY-UHFFFAOYSA-N	-1	3	304.375	1.014	10	30		DDEEHM
Nc1[nH]c(=O)[n-]c(=O)c1N=Cc1ccc(Br)cc1	ZINC000040176428	183044169	/nfs/dbraw/zinc/04/41/69/183044169.db2.gz	UBFMMKLLQRCVME-LHHJGKSTSA-N	-1	3	309.123	1.159	10	30		DDEEHM
CC(=NNS(=O)(=O)c1ccc(F)cc1)c1ccc(O)cc1[O-]	ZINC000254294330	407464579	/nfs/dbraw/zinc/46/45/79/407464579.db2.gz	IKBBNQASZMRSQT-UHFFFAOYSA-N	-1	3	324.333	1.939	10	30		DDEEHM
N#Cc1ccc(NC(=O)[C@@H](N)CC(=O)[O-])cc1C(F)(F)F	ZINC000088191430	185241124	/nfs/dbraw/zinc/24/11/24/185241124.db2.gz	CNSDSLMUPCHXJB-VIFPVBQESA-N	-1	3	301.224	1.318	10	30		DDEEHM
N#Cc1c(F)cccc1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21	ZINC000125953567	354049384	/nfs/dbraw/zinc/04/93/84/354049384.db2.gz	DZPMNNJHLDEMDN-LLVKDONJSA-N	-1	3	321.337	1.102	10	30		DDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@@H]2CCC[C@H](O)C2)c1	ZINC000613914351	361630453	/nfs/dbraw/zinc/63/04/53/361630453.db2.gz	JOXIQYMNLNYXDS-MNOVXSKESA-N	-1	3	314.794	1.793	10	30		DDEEHM
NCC#Cc1ccc(S(=O)(=O)[N-]c2ccon2)c(Cl)c1	ZINC000061684512	184182139	/nfs/dbraw/zinc/18/21/39/184182139.db2.gz	JJFLJXPOGNPKPB-UHFFFAOYSA-N	-1	3	311.750	1.439	10	30		DDEEHM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]	ZINC000061889616	184192435	/nfs/dbraw/zinc/19/24/35/184192435.db2.gz	DXBAITFMFYUXFY-SCZZXKLOSA-N	-1	3	313.310	1.704	10	30		DDEEHM
C=CCS(=O)(=O)[N-]c1sc2c(c1C(=O)OC)CCNC2	ZINC000093938401	193330506	/nfs/dbraw/zinc/33/05/06/193330506.db2.gz	NXRJREYGLAWJAE-UHFFFAOYSA-N	-1	3	316.404	1.108	10	30		DDEEHM
C[C@H](CCO)C[N-]S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000097444727	193721291	/nfs/dbraw/zinc/72/12/91/193721291.db2.gz	IQCNIQIZRUSMMQ-SECBINFHSA-N	-1	3	302.783	1.508	10	30		DDEEHM
CC(C#N)S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1	ZINC000043517896	183369457	/nfs/dbraw/zinc/36/94/57/183369457.db2.gz	IQZLEKCFWFQDAI-ZCFIWIBFSA-N	-1	3	318.148	1.833	10	30		DDEEHM
C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000149809157	408192603	/nfs/dbraw/zinc/19/26/03/408192603.db2.gz	NQAJTMPOLYMHSL-GZMMTYOYSA-N	-1	3	300.767	1.667	10	30		DDEEHM
Cc1cc([N-]S(=O)(=O)c2cccc(C#CCN)c2)ccn1	ZINC000092366010	185314194	/nfs/dbraw/zinc/31/41/94/185314194.db2.gz	IZCXYDGOXFTPAI-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
NCC#Cc1ccc([N-]S(=O)(=O)C[C@H]2CCCO2)c(F)c1	ZINC000063156744	184275300	/nfs/dbraw/zinc/27/53/00/184275300.db2.gz	LJDZZLWVPZAKCO-GFCCVEGCSA-N	-1	3	312.366	1.057	10	30		DDEEHM
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C\c2ccccc2[O-])cc1	ZINC000017887731	527378718	/nfs/dbraw/zinc/37/87/18/527378718.db2.gz	UHOLCZYARRVRMM-UEKCZJIMSA-N	-1	3	316.313	1.814	10	30		DDEEHM
C[N-]S(=O)(=O)c1ccc(CNc2cccc(F)c2C#N)o1	ZINC000088540141	185255600	/nfs/dbraw/zinc/25/56/00/185255600.db2.gz	XQYLTENROYJJJH-UHFFFAOYSA-N	-1	3	309.322	1.811	10	30		DDEEHM
CCCC[C@@H](C(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1	ZINC000013520799	406863528	/nfs/dbraw/zinc/86/35/28/406863528.db2.gz	UVYWXUJXEFVRIM-LBPRGKRZSA-N	-1	3	301.364	1.533	10	30		DDEEHM
Cc1nc(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)ccc1C#N	ZINC000864311498	706127462	/nfs/dbraw/zinc/12/74/62/706127462.db2.gz	ACNGHSNMDGPCQA-CYBMUJFWSA-N	-1	3	324.388	1.817	10	30		DDEEHM
NCC#Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cn2)cc1	ZINC000088248774	185243443	/nfs/dbraw/zinc/24/34/43/185243443.db2.gz	TVWRUOPPKHXBFG-UHFFFAOYSA-N	-1	3	305.334	1.332	10	30		DDEEHM
Cc1cc(Br)cc(N)c1[N-]S(=O)(=O)CC#N	ZINC000083913790	192390072	/nfs/dbraw/zinc/39/00/72/192390072.db2.gz	WIZOLVOWRGOWHZ-UHFFFAOYSA-N	-1	3	304.169	1.605	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)c(C)c1	ZINC000088477897	185252669	/nfs/dbraw/zinc/25/26/69/185252669.db2.gz	AFDBVKPWSOZRGA-OAHLLOKOSA-N	-1	3	306.387	1.773	10	30		DDEEHM
CCCCCCCC(=O)NCCN(CCO)CCC(=O)[O-]	ZINC000103845227	353930249	/nfs/dbraw/zinc/93/02/49/353930249.db2.gz	OKFFNIVTSMRGQI-UHFFFAOYSA-N	-1	3	302.415	1.232	10	30		DDEEHM
CCOC(=O)CCC(=O)NC(=S)[N-]c1ccccc1C#N	ZINC000005979641	181303353	/nfs/dbraw/zinc/30/33/53/181303353.db2.gz	VLMAHGCQPUJIEW-UHFFFAOYSA-N	-1	3	305.359	1.715	10	30		DDEEHM
NCC#Cc1ccccc1[N-]S(=O)(=O)c1cncc(F)c1	ZINC000044262246	183402314	/nfs/dbraw/zinc/40/23/14/183402314.db2.gz	PSLIRZQLKBBXQL-UHFFFAOYSA-N	-1	3	305.334	1.332	10	30		DDEEHM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000061889896	184192720	/nfs/dbraw/zinc/19/27/20/184192720.db2.gz	PLKKJRNVHZTRAI-KWQFWETISA-N	-1	3	313.310	1.704	10	30		DDEEHM
N#CCS(=O)(=O)[N-]c1ccccc1I	ZINC000044509625	407025200	/nfs/dbraw/zinc/02/52/00/407025200.db2.gz	XMZFQUAEBZHONK-UHFFFAOYSA-N	-1	3	322.127	1.556	10	30		DDEEHM
C[C@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000149809408	408191700	/nfs/dbraw/zinc/19/17/00/408191700.db2.gz	NQAJTMPOLYMHSL-KCJUWKMLSA-N	-1	3	300.767	1.667	10	30		DDEEHM
CCOC(C[N-]S(=O)(=O)c1cccc(F)c1C#N)OCC	ZINC000093448140	193252987	/nfs/dbraw/zinc/25/29/87/193252987.db2.gz	QAFPQMNOOMLNGC-UHFFFAOYSA-N	-1	3	316.354	1.375	10	30		DDEEHM
N#CC1([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CCC1	ZINC000040691366	183118790	/nfs/dbraw/zinc/11/87/90/183118790.db2.gz	ATAJLFWXNMIWNR-UHFFFAOYSA-N	-1	3	315.738	1.973	10	30		DDEEHM
Cn1cc(S(=O)(=O)[N-]c2cc(C#CCN)ccc2Cl)cn1	ZINC000061692091	184183578	/nfs/dbraw/zinc/18/35/78/184183578.db2.gz	GWUGWIFXXIIVKI-UHFFFAOYSA-N	-1	3	324.793	1.185	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C)c(C#CCCO)c1	ZINC000088485422	185253156	/nfs/dbraw/zinc/25/31/56/185253156.db2.gz	OPSWZUYEYGQEHO-OAHLLOKOSA-N	-1	3	306.387	1.773	10	30		DDEEHM
CCCC[C@H](C(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1	ZINC000013520801	181857870	/nfs/dbraw/zinc/85/78/70/181857870.db2.gz	UVYWXUJXEFVRIM-GFCCVEGCSA-N	-1	3	301.364	1.533	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@@H]1CCCC[C@@H]1O	ZINC000121309208	408184604	/nfs/dbraw/zinc/18/46/04/408184604.db2.gz	HXEWIUAKZHDYHT-GWCFXTLKSA-N	-1	3	312.366	1.527	10	30		DDEEHM
CC[C@](C)(CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000080881448	192197780	/nfs/dbraw/zinc/19/77/80/192197780.db2.gz	NWTSFUPPWKLANX-GFCCVEGCSA-N	-1	3	302.783	1.651	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-]C[C@H]2CCCC[C@H]2O)s1	ZINC000230341471	163347519	/nfs/dbraw/zinc/34/75/19/163347519.db2.gz	DBRSNNLPUYCBNS-MWLCHTKSSA-N	-1	3	300.405	1.449	10	30		DDEEHM
O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccc(O)cc1[O-]	ZINC000003308353	181002771	/nfs/dbraw/zinc/00/27/71/181002771.db2.gz	RHLYNXCEDOTFSP-CXUHLZMHSA-N	-1	3	303.318	1.686	10	30		DDEEHM
COCCSc1nnc(NN=Cc2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000020227768	182199361	/nfs/dbraw/zinc/19/93/61/182199361.db2.gz	OJTURNKHPNVTPU-MDWZMJQESA-N	-1	3	322.350	1.897	10	30		DDEEHM
COCCSc1nnc([N-][NH+]=Cc2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000020227768	182199363	/nfs/dbraw/zinc/19/93/63/182199363.db2.gz	OJTURNKHPNVTPU-MDWZMJQESA-N	-1	3	322.350	1.897	10	30		DDEEHM
C[C@@H](C#N)S(=O)(=O)[N-]c1ccc(Br)cc1N	ZINC000083913698	192390930	/nfs/dbraw/zinc/39/09/30/192390930.db2.gz	YGAXLKSHGACLGE-LURJTMIESA-N	-1	3	304.169	1.685	10	30		DDEEHM
Cn1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C#CCN)c2)cn1	ZINC000094671806	193391254	/nfs/dbraw/zinc/39/12/54/193391254.db2.gz	YVRDJSPIEZVTSA-UHFFFAOYSA-N	-1	3	324.793	1.185	10	30		DDEEHM
CN(C)c1nc([C@H]2CCN(Cc3ccncc3C#N)C2)cc(=O)[n-]1	ZINC000826798988	705874666	/nfs/dbraw/zinc/87/46/66/705874666.db2.gz	OIOLBJMDUUNMFG-ZDUSSCGKSA-N	-1	3	324.388	1.504	10	30		DDEEHM
CCC[C@@H](COC)[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000083757334	192382191	/nfs/dbraw/zinc/38/21/91/192382191.db2.gz	YZCNJUWWKQOTEX-JTQLQIEISA-N	-1	3	300.355	1.791	10	30		DDEEHM
Cc1ccc(C#CCO)cc1[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC000063156708	184275159	/nfs/dbraw/zinc/27/51/59/184275159.db2.gz	HHGFWECOMCCQNJ-CQSZACIVSA-N	-1	3	309.387	1.260	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCCCC[C@@H]2O)s1	ZINC000230344819	163347523	/nfs/dbraw/zinc/34/75/23/163347523.db2.gz	LHJFEXAUOXDYQL-QWRGUYRKSA-N	-1	3	300.405	1.592	10	30		DDEEHM
Cc1cnn(CC[N-]S(=O)(=O)c2cccc(Cl)c2C#N)c1	ZINC000157706659	248309115	/nfs/dbraw/zinc/30/91/15/248309115.db2.gz	MCPLMHZFYOLYCY-UHFFFAOYSA-N	-1	3	324.793	1.695	10	30		DDEEHM
CC[C@](C)(C#N)[N-]S(=O)(=O)c1cncc(Br)c1	ZINC000044243170	183399418	/nfs/dbraw/zinc/39/94/18/183399418.db2.gz	WISAYAOXQKVJFP-SNVBAGLBSA-N	-1	3	318.196	1.815	10	30		DDEEHM
CC[C@@](C)(C#N)[N-]S(=O)(=O)c1cncc(Br)c1	ZINC000044243168	183399601	/nfs/dbraw/zinc/39/96/01/183399601.db2.gz	WISAYAOXQKVJFP-JTQLQIEISA-N	-1	3	318.196	1.815	10	30		DDEEHM
CC(C)C(=O)C[N-]S(=O)(=O)c1cccc(Cl)c1C#N	ZINC000133633923	162063643	/nfs/dbraw/zinc/06/36/43/162063643.db2.gz	DKASZQBAVVHKKZ-UHFFFAOYSA-N	-1	3	300.767	1.715	10	30		DDEEHM
O=C(CN1CC(=O)[N-]C1=O)N[C@@H]1CCO[C@@H]1c1ccccc1	ZINC000329960793	534781212	/nfs/dbraw/zinc/78/12/12/534781212.db2.gz	ODADSARDSOKQOD-BXUZGUMPSA-N	-1	3	303.318	1.865	10	30		DDEEHM
C/C(=N\[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1	ZINC000004918335	181173067	/nfs/dbraw/zinc/17/30/67/181173067.db2.gz	RFHJSTXFEFMTKN-XNTDXEJSSA-N	-1	3	320.330	1.692	10	30		DDEEHM
N#C[C@@]1([N-]S(=O)(=O)c2cccnc2Cl)CCSC1	ZINC000040691403	183118675	/nfs/dbraw/zinc/11/86/75/183118675.db2.gz	YXUKVBGVHOKKAL-JTQLQIEISA-N	-1	3	303.796	1.413	10	30		DDEEHM
CCN(CCC#N)S(=O)(=O)c1ccc([O-])c(C(=O)OC)c1	ZINC000044493750	183414303	/nfs/dbraw/zinc/41/43/03/183414303.db2.gz	OWWMXMOBISOHQZ-UHFFFAOYSA-N	-1	3	312.347	1.103	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2cccc([C@H]3NC(=O)[N-]C3=O)c2)c1	ZINC000074794812	185017121	/nfs/dbraw/zinc/01/71/21/185017121.db2.gz	IQXWJYJKXLZZAX-CQSZACIVSA-N	-1	3	320.308	1.691	10	30		DDEEHM
CC(C)C[C@](C)(O)C[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000090270878	185288589	/nfs/dbraw/zinc/28/85/89/185288589.db2.gz	DKMKDHAMOPQUKK-AWEZNQCLSA-N	-1	3	314.382	1.773	10	30		DDEEHM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000061889894	184192602	/nfs/dbraw/zinc/19/26/02/184192602.db2.gz	PLKKJRNVHZTRAI-KCJUWKMLSA-N	-1	3	313.310	1.704	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCCO)ccc1C	ZINC000088477933	185252602	/nfs/dbraw/zinc/25/26/02/185252602.db2.gz	CDJYRQQWQWOYCR-AWEZNQCLSA-N	-1	3	306.387	1.773	10	30		DDEEHM
Cc1cc(=O)[n-]c(SCc2cc(F)cc(C#CCN)c2)n1	ZINC000093994191	193336331	/nfs/dbraw/zinc/33/63/31/193336331.db2.gz	CNOOKXWXZRDZAX-UHFFFAOYSA-N	-1	3	303.362	1.820	10	30		DDEEHM
O=S(=O)([N-]c1cc(C#CCO)ccc1Cl)c1cccnc1	ZINC000061691837	184182730	/nfs/dbraw/zinc/18/27/30/184182730.db2.gz	CNPCDZCXFYNFQV-UHFFFAOYSA-N	-1	3	322.773	1.880	10	30		DDEEHM
CC(=[NH+][N-]c1nnc(SCC(N)=O)[n-]1)c1ccc(F)cc1	ZINC000006212664	181320024	/nfs/dbraw/zinc/32/00/24/181320024.db2.gz	FIDVKKYKXSYVCE-APSNUPSMSA-N	-1	3	308.342	1.357	10	30		DDEEHM
Cc1nc(C[N-]S(=O)(=O)c2ccc(N)cc2C#N)cs1	ZINC000041010276	183155650	/nfs/dbraw/zinc/15/56/50/183155650.db2.gz	WTUIHYMMCWKWSJ-UHFFFAOYSA-N	-1	3	308.388	1.384	10	30		DDEEHM
CN1CCC(C#N)([N-]S(=O)(=O)CCc2ccccc2)CC1	ZINC000057652591	184043983	/nfs/dbraw/zinc/04/39/83/184043983.db2.gz	NHCCKABRPAAQOG-UHFFFAOYSA-N	-1	3	307.419	1.136	10	30		DDEEHM
Cc1cc(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)c(C#N)cn1	ZINC000864313909	706129062	/nfs/dbraw/zinc/12/90/62/706129062.db2.gz	ZWPYSBFTQFHZAA-GFCCVEGCSA-N	-1	3	324.388	1.817	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2cccc([C@@H]3NC(=O)[N-]C3=O)c2)c1	ZINC000074794813	185017034	/nfs/dbraw/zinc/01/70/34/185017034.db2.gz	IQXWJYJKXLZZAX-AWEZNQCLSA-N	-1	3	320.308	1.691	10	30		DDEEHM
Cc1cc([N-]S(=O)(=O)c2ccccc2C#CCN)ccn1	ZINC000092366004	185313908	/nfs/dbraw/zinc/31/39/08/185313908.db2.gz	CSSPIWZNFGRRNC-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000061889779	184192730	/nfs/dbraw/zinc/19/27/30/184192730.db2.gz	AFTALHDHYMPUHO-LDYMZIIASA-N	-1	3	313.310	1.704	10	30		DDEEHM
COC(=O)[C@@](O)(C=C([O-])c1ccc(C#N)cc1)C(F)(F)F	ZINC000536960949	421724673	/nfs/dbraw/zinc/72/46/73/421724673.db2.gz	WEZDSUIXGDQZIA-LBPRGKRZSA-N	-1	3	301.220	1.597	10	30		DDEEHM
Cc1cnccc1[N-]S(=O)(=O)c1cccc(C#CCN)c1	ZINC000111044206	194386690	/nfs/dbraw/zinc/38/66/90/194386690.db2.gz	SDHOJMPKMSNKAO-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
N#CC1([N-]S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])CCCC1	ZINC000040215446	183046085	/nfs/dbraw/zinc/04/60/85/183046085.db2.gz	KSDUXDARMIALPH-UHFFFAOYSA-N	-1	3	313.310	1.849	10	30		DDEEHM
COC(=O)[C@](O)(C=C([O-])c1ccc(C#N)cc1)C(F)(F)F	ZINC000536960948	421724844	/nfs/dbraw/zinc/72/48/44/421724844.db2.gz	WEZDSUIXGDQZIA-GFCCVEGCSA-N	-1	3	301.220	1.597	10	30		DDEEHM
O=C1CS/C(=N/S(=O)(=O)c2cccc3ccccc32)[N-]1	ZINC000334162856	223227617	/nfs/dbraw/zinc/22/76/17/223227617.db2.gz	SNTFWGRPRIHBAK-UHFFFAOYSA-N	-1	3	306.368	1.748	10	30		DDEEHM
COc1ccc(C#CCCO)cc1[N-]S(=O)(=O)C(C)(C)C	ZINC000111073214	194389518	/nfs/dbraw/zinc/38/95/18/194389518.db2.gz	XJPNCBOHSKQWIC-UHFFFAOYSA-N	-1	3	311.403	1.969	10	30		DDEEHM
[NH3+]CC#Cc1ccc(Cl)c([N-]S(=O)(=O)c2cn[n-]c2)c1	ZINC000061692106	184183341	/nfs/dbraw/zinc/18/33/41/184183341.db2.gz	MCIMDQAMNYCTMI-UHFFFAOYSA-N	-1	3	310.766	1.174	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1Cl	ZINC000088485876	185253128	/nfs/dbraw/zinc/25/31/28/185253128.db2.gz	SHIRJTKVCBXNBU-NSHDSACASA-N	-1	3	311.794	1.694	10	30		DDEEHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2C[C@@H]2C)ccc1F	ZINC000171050945	197871418	/nfs/dbraw/zinc/87/14/18/197871418.db2.gz	VBIIVVDCICLIJO-JOYOIKCWSA-N	-1	3	312.366	1.428	10	30		DDEEHM
CNC(=O)[C@H]1CC(=O)[N-]/C(=N/N=C(/C)c2ccc(F)cc2)S1	ZINC000006211382	181319486	/nfs/dbraw/zinc/31/94/86/181319486.db2.gz	BPBDECLSJLFPER-JSKDENIMSA-N	-1	3	322.365	1.273	10	30		DDEEHM
CC(C)OCCS(=O)(=O)[N-]c1ccc(C#CCN)cc1F	ZINC000093667254	193286938	/nfs/dbraw/zinc/28/69/38/193286938.db2.gz	LPIHMZCLOMPZSY-UHFFFAOYSA-N	-1	3	314.382	1.303	10	30		DDEEHM
Cc1n[nH]cc1S(=O)(=O)[N-]c1ccc(Cl)c(C#CCN)c1	ZINC000094671803	193391731	/nfs/dbraw/zinc/39/17/31/193391731.db2.gz	GMAPZLYDOPIYMP-UHFFFAOYSA-N	-1	3	324.793	1.483	10	30		DDEEHM
Cc1nc(S(=O)(=O)[N-]c2ccc(C#CCN)c(C)c2)c[nH]1	ZINC000070420668	190889221	/nfs/dbraw/zinc/88/92/21/190889221.db2.gz	GFVXVYPPJFFJPO-UHFFFAOYSA-N	-1	3	304.375	1.138	10	30		DDEEHM
N#Cc1ccc(Cl)c(S(=O)(=O)[N-][C@H]2CCC[C@H](O)C2)c1	ZINC000613914352	361630596	/nfs/dbraw/zinc/63/05/96/361630596.db2.gz	JOXIQYMNLNYXDS-QWRGUYRKSA-N	-1	3	314.794	1.793	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(Cl)c(C#CCN)c1	ZINC000094671794	193391865	/nfs/dbraw/zinc/39/18/65/193391865.db2.gz	WJUBXKKEEIIPLI-GFCCVEGCSA-N	-1	3	311.794	1.694	10	30		DDEEHM
Cc1ccc([N-]S(=O)(=O)C[C@@H]2CCCO2)c(C#CCN)c1	ZINC000063156747	184275091	/nfs/dbraw/zinc/27/50/91/184275091.db2.gz	RLICDGCCCLSPMV-AWEZNQCLSA-N	-1	3	308.403	1.226	10	30		DDEEHM
Cc1cnn(CC[N-]S(=O)(=O)c2ccc(C#N)cc2Cl)c1	ZINC000183667951	408466391	/nfs/dbraw/zinc/46/63/91/408466391.db2.gz	VVBAUVZFZWEBIE-UHFFFAOYSA-N	-1	3	324.793	1.695	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc2c(cc1N)OCCCO2	ZINC000088467952	185251886	/nfs/dbraw/zinc/25/18/86/185251886.db2.gz	MUQPIMCLJDMBPO-VIFPVBQESA-N	-1	3	311.363	1.474	10	30		DDEEHM
COC(=O)[C@@]([O-])(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F	ZINC000004893704	181169329	/nfs/dbraw/zinc/16/93/29/181169329.db2.gz	KIWCVPZMUOIACK-LBPRGKRZSA-N	-1	3	316.235	1.353	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1OC	ZINC000088485790	185253284	/nfs/dbraw/zinc/25/32/84/185253284.db2.gz	VKNXMAMZNCNEHC-LBPRGKRZSA-N	-1	3	307.375	1.049	10	30		DDEEHM
N#Cc1c(F)cccc1S(=O)(=O)[N-][C@H]1CCCn2ncnc21	ZINC000125953814	354048800	/nfs/dbraw/zinc/04/88/00/354048800.db2.gz	DZPMNNJHLDEMDN-NSHDSACASA-N	-1	3	321.337	1.102	10	30		DDEEHM
N#CC1([N-]S(=O)(=O)c2c(Cl)nc3sccn32)CCC1	ZINC000040691370	183118720	/nfs/dbraw/zinc/11/87/20/183118720.db2.gz	USNPKFDFBLGKFF-UHFFFAOYSA-N	-1	3	316.795	1.774	10	30		DDEEHM
NCC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]c1ccon1	ZINC000061684514	184182391	/nfs/dbraw/zinc/18/23/91/184182391.db2.gz	HKZYTGLXCUXJGB-UHFFFAOYSA-N	-1	3	313.285	1.064	10	30		DDEEHM
O=C1[N-]C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)[C@@H]1c1ccccc1	ZINC000584624093	337375221	/nfs/dbraw/zinc/37/52/21/337375221.db2.gz	SADKQLPZOMZQJZ-AZZDOICSSA-N	-1	3	314.257	1.815	10	30		DDEEHM
NCC#Cc1ccc([N-]S(=O)(=O)C[C@@H]2CCCO2)c(F)c1	ZINC000063156743	184274998	/nfs/dbraw/zinc/27/49/98/184274998.db2.gz	LJDZZLWVPZAKCO-LBPRGKRZSA-N	-1	3	312.366	1.057	10	30		DDEEHM
CCc1nc(S(=O)(=O)[N-]c2cccc(C#CCN)c2)c[nH]1	ZINC000070420661	190888734	/nfs/dbraw/zinc/88/87/34/190888734.db2.gz	XAGUKHIIUWIQBH-UHFFFAOYSA-N	-1	3	304.375	1.083	10	30		DDEEHM
C=CC[N-]S(=O)(=O)c1cc(N)c(F)cc1Br	ZINC000083999708	192395557	/nfs/dbraw/zinc/39/55/57/192395557.db2.gz	QSNCMDZZLVYOOA-UHFFFAOYSA-N	-1	3	309.160	1.635	10	30		DDEEHM
Cc1n[nH]cc1S(=O)(=O)[N-]c1ccc(C)c(C#CCN)c1	ZINC000109436255	194262315	/nfs/dbraw/zinc/26/23/15/194262315.db2.gz	QRJXYYKABZFQFN-UHFFFAOYSA-N	-1	3	304.375	1.138	10	30		DDEEHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)ccc1F	ZINC000171050934	407580958	/nfs/dbraw/zinc/58/09/58/407580958.db2.gz	VBIIVVDCICLIJO-CABZTGNLSA-N	-1	3	312.366	1.428	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1cc2c(cc1N)OCCCO2	ZINC000088467954	185251898	/nfs/dbraw/zinc/25/18/98/185251898.db2.gz	MUQPIMCLJDMBPO-SECBINFHSA-N	-1	3	311.363	1.474	10	30		DDEEHM
Cc1cnccc1[N-]S(=O)(=O)c1cccc(C#CCO)c1	ZINC000111044197	194386473	/nfs/dbraw/zinc/38/64/73/194386473.db2.gz	LZFFRDJJAIXEOG-UHFFFAOYSA-N	-1	3	302.355	1.535	10	30		DDEEHM
CCC[C@@H]([N-]S(=O)(=O)CCCC#N)C(=O)OC(C)(C)C	ZINC000162075049	408666604	/nfs/dbraw/zinc/66/66/04/408666604.db2.gz	RNZFLUAQIYLBMU-LLVKDONJSA-N	-1	3	304.412	1.720	10	30		DDEEHM
CN(C)c1nc([C@H]2CCN(c3ccncc3C#N)C2)cc(=O)[n-]1	ZINC000864311678	706127382	/nfs/dbraw/zinc/12/73/82/706127382.db2.gz	AYYQYQCHWROVNE-NSHDSACASA-N	-1	3	310.361	1.509	10	30		DDEEHM
C=CCNC(=O)CN1CCc2[n-]c(=NC(=O)OCC)sc2C1	ZINC000090494857	185299078	/nfs/dbraw/zinc/29/90/78/185299078.db2.gz	QYOHPIILMFFEPW-UHFFFAOYSA-N	-1	3	324.406	1.372	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2cccc3c(=O)[nH][n-]c(=O)c23)c1	ZINC000072678881	191213354	/nfs/dbraw/zinc/21/33/54/191213354.db2.gz	WNABOYQMOPBIPH-UHFFFAOYSA-N	-1	3	306.281	1.753	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2cccc3c(=O)[n-][nH]c(=O)c23)c1	ZINC000072678881	191213356	/nfs/dbraw/zinc/21/33/56/191213356.db2.gz	WNABOYQMOPBIPH-UHFFFAOYSA-N	-1	3	306.281	1.753	10	30		DDEEHM
O=c1[n-]nc(SCc2ccc(C#CCO)cc2)n1C1CC1	ZINC000061606889	184177911	/nfs/dbraw/zinc/17/79/11/184177911.db2.gz	KNPQEMMRGCTNII-UHFFFAOYSA-N	-1	3	301.371	1.542	10	30		DDEEHM
C=CCNC(=O)[C@@H](C)CS(=O)(=O)[N-]c1cccc(OC)c1	ZINC000062062077	184203802	/nfs/dbraw/zinc/20/38/02/184203802.db2.gz	CKWZIVZBEMRAJU-NSHDSACASA-N	-1	3	312.391	1.375	10	30		DDEEHM
CC/C(=C\C(CNC(=O)c1cccnc1)=N/[O-])[C@H](C)[N+](=O)[O-]	ZINC000013902530	406869172	/nfs/dbraw/zinc/86/91/72/406869172.db2.gz	KIWSYRHAAPLJFJ-ZDFILVDTSA-N	-1	3	306.322	1.643	10	30		DDEEHM
CC/C(=C/C(CNC(=O)c1cccnc1)=N\[O-])[C@@H](C)[N+](=O)[O-]	ZINC000083434074	192370742	/nfs/dbraw/zinc/37/07/42/192370742.db2.gz	KIWSYRHAAPLJFJ-AAQZBMJLSA-N	-1	3	306.322	1.643	10	30		DDEEHM
NCC#Cc1ccc(S(=O)(=O)[N-]c2cnoc2)c(Cl)c1	ZINC000061685865	184182117	/nfs/dbraw/zinc/18/21/17/184182117.db2.gz	LFWGXQITPYSLAW-UHFFFAOYSA-N	-1	3	311.750	1.439	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1Cl	ZINC000088485877	185253240	/nfs/dbraw/zinc/25/32/40/185253240.db2.gz	SHIRJTKVCBXNBU-LLVKDONJSA-N	-1	3	311.794	1.694	10	30		DDEEHM
CN(C)c1nc([C@@H]2CCN(c3cccnc3C#N)C2)cc(=O)[n-]1	ZINC000864312837	706128386	/nfs/dbraw/zinc/12/83/86/706128386.db2.gz	MJMJZKNEKRJZBR-LLVKDONJSA-N	-1	3	310.361	1.509	10	30		DDEEHM
CNc1nc(C[N-]S(=O)(=O)c2ccccc2C#N)cs1	ZINC000074803029	191363423	/nfs/dbraw/zinc/36/34/23/191363423.db2.gz	DFLNAYGLHQBQRG-UHFFFAOYSA-N	-1	3	308.388	1.535	10	30		DDEEHM
C#CC[N-]S(=O)(=O)c1cc(Cl)cc(N)c1Br	ZINC000061881986	184191867	/nfs/dbraw/zinc/19/18/67/184191867.db2.gz	VYLXZQPOLHYYFK-UHFFFAOYSA-N	-1	3	323.599	1.596	10	30		DDEEHM
COc1cc(Br)cc(/C=N/NS(C)(=O)=O)c1[O-]	ZINC000005526589	181253968	/nfs/dbraw/zinc/25/39/68/181253968.db2.gz	KCNWFCKTEVBVBJ-VZUCSPMQSA-N	-1	3	323.168	1.046	10	30		DDEEHM
CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc([O-])c(N)c1	ZINC000061979705	184199608	/nfs/dbraw/zinc/19/96/08/184199608.db2.gz	IKQZVGKCFOQYIY-UHFFFAOYSA-N	-1	3	303.343	1.671	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCCCC[C@H]2O)s1	ZINC000230344824	163346903	/nfs/dbraw/zinc/34/69/03/163346903.db2.gz	LHJFEXAUOXDYQL-WDEREUQCSA-N	-1	3	300.405	1.592	10	30		DDEEHM
COc1ccc(C=NNc2nnc(SCC#N)[n-]2)cc1OC	ZINC000006246892	523450182	/nfs/dbraw/zinc/45/01/82/523450182.db2.gz	RIPVLZBUKVWGRJ-OVCLIPMQSA-N	-1	3	318.362	1.884	10	30		DDEEHM
COc1ccc(C=[NH+][N-]c2nnc(SCC#N)[n-]2)cc1OC	ZINC000006246892	523450189	/nfs/dbraw/zinc/45/01/89/523450189.db2.gz	RIPVLZBUKVWGRJ-OVCLIPMQSA-N	-1	3	318.362	1.884	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)cc1C	ZINC000088477920	185252516	/nfs/dbraw/zinc/25/25/16/185252516.db2.gz	ALIBRZIASWITKO-AWEZNQCLSA-N	-1	3	306.387	1.773	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](CO)c1ccccc1	ZINC000158456149	408338505	/nfs/dbraw/zinc/33/85/05/408338505.db2.gz	RCJAKZPGBMGTSQ-CQSZACIVSA-N	-1	3	320.345	1.709	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H]2CCCC[C@@H]2O)s1	ZINC000230341463	163347610	/nfs/dbraw/zinc/34/76/10/163347610.db2.gz	DBRSNNLPUYCBNS-ONGXEEELSA-N	-1	3	300.405	1.449	10	30		DDEEHM
Cc1ncc(C[N-]S(=O)(=O)c2ccc(N)cc2C#N)s1	ZINC000040997335	183155301	/nfs/dbraw/zinc/15/53/01/183155301.db2.gz	QPFFCSIPZUOGQM-UHFFFAOYSA-N	-1	3	308.388	1.384	10	30		DDEEHM
CC(C#N)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000043517960	183369274	/nfs/dbraw/zinc/36/92/74/183369274.db2.gz	RNJWSNGAXRBKHH-ZCFIWIBFSA-N	-1	3	318.148	1.833	10	30		DDEEHM
CC(C#N)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000043517958	183369704	/nfs/dbraw/zinc/36/97/04/183369704.db2.gz	RNJWSNGAXRBKHH-LURJTMIESA-N	-1	3	318.148	1.833	10	30		DDEEHM
C=CCNC(=O)[C@H](C)CS(=O)(=O)[N-]c1cccc(OC)c1	ZINC000062062079	184204016	/nfs/dbraw/zinc/20/40/16/184204016.db2.gz	CKWZIVZBEMRAJU-LLVKDONJSA-N	-1	3	312.391	1.375	10	30		DDEEHM
COC(=O)[C@@H](NC(=O)CCCCCCC(=O)N[O-])C(C)C	ZINC000013475077	406862631	/nfs/dbraw/zinc/86/26/31/406862631.db2.gz	YHOQSESBJBOKTP-ZDUSSCGKSA-N	-1	3	302.371	1.146	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21	ZINC000097020735	303184051	/nfs/dbraw/zinc/18/40/51/303184051.db2.gz	TXEJJLABXPRPNY-LLVKDONJSA-N	-1	3	321.337	1.102	10	30		DDEEHM
N#CCS(=O)(=O)[N-]c1nc(-c2ccc(CN)s2)cs1	ZINC000088475472	185252631	/nfs/dbraw/zinc/25/26/31/185252631.db2.gz	BWAFOTIMFPPIHS-UHFFFAOYSA-N	-1	3	314.417	1.596	10	30		DDEEHM
N#Cc1ccc(C[N-]S(=O)(=O)c2c[nH]c(=O)c(Cl)c2)cc1	ZINC000081676091	192311816	/nfs/dbraw/zinc/31/18/16/192311816.db2.gz	MOLBVUKMPCZELO-UHFFFAOYSA-N	-1	3	323.761	1.378	10	30		DDEEHM
CC(C)C(=O)C[N-]S(=O)(=O)c1ccc(C#N)cc1Cl	ZINC000120261908	195131094	/nfs/dbraw/zinc/13/10/94/195131094.db2.gz	OMGLUDXITMSUMC-UHFFFAOYSA-N	-1	3	300.767	1.715	10	30		DDEEHM
CCn1cnc(S(=O)(=O)[N-]c2ccccc2C#CCN)c1	ZINC000092910714	185348669	/nfs/dbraw/zinc/34/86/69/185348669.db2.gz	HGZOPJFKMBTYPQ-UHFFFAOYSA-N	-1	3	304.375	1.014	10	30		DDEEHM
NCC#Cc1cc(F)ccc1CSc1nc(N)cc(=O)[n-]1	ZINC000049612929	183748413	/nfs/dbraw/zinc/74/84/13/183748413.db2.gz	LWXSNPAHTNLDDU-UHFFFAOYSA-N	-1	3	304.350	1.094	10	30		DDEEHM
N#Cc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1O	ZINC000052004815	183846843	/nfs/dbraw/zinc/84/68/43/183846843.db2.gz	JKWDPPGYELQYOO-VXGBXAGGSA-N	-1	3	314.794	1.793	10	30		DDEEHM
NCC#Cc1cc(F)ccc1[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC000063156754	184275080	/nfs/dbraw/zinc/27/50/80/184275080.db2.gz	IOHFVBYXHGGUTQ-CYBMUJFWSA-N	-1	3	312.366	1.057	10	30		DDEEHM
C=CC[N-]S(=O)(=O)c1cc(N)cc(Br)c1F	ZINC000083871858	192388039	/nfs/dbraw/zinc/38/80/39/192388039.db2.gz	RXFWMGYJEWPWJO-UHFFFAOYSA-N	-1	3	309.160	1.635	10	30		DDEEHM
Cc1ccccc1S(=O)(=O)[N-]c1cccc(C#CCN)n1	ZINC000088716545	185263224	/nfs/dbraw/zinc/26/32/24/185263224.db2.gz	YMIBGLCDMLJLPX-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
CC(C)OCCS(=O)(=O)[N-]c1ccc(F)cc1C#CCN	ZINC000093667279	193287179	/nfs/dbraw/zinc/28/71/79/193287179.db2.gz	OAQRPXSCMOZIGU-UHFFFAOYSA-N	-1	3	314.382	1.303	10	30		DDEEHM
Cc1cc(C)n(-c2nnc(C)n2N=Cc2ccc(O)c([O-])c2)n1	ZINC000254836885	407467615	/nfs/dbraw/zinc/46/76/15/407467615.db2.gz	QJJSORVGRQRNDN-UHFFFAOYSA-N	-1	3	312.333	1.682	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(N2CCNC2=O)cc1	ZINC000088474981	185252514	/nfs/dbraw/zinc/25/25/14/185252514.db2.gz	FVAPNUSLJKAPLG-LBPRGKRZSA-N	-1	3	308.363	1.260	10	30		DDEEHM
Cn1cnc(S(=O)(=O)[N-]c2cc(C#CCN)ccc2Cl)c1	ZINC000061692092	184183320	/nfs/dbraw/zinc/18/33/20/184183320.db2.gz	GJQNWCCDVMGYOK-UHFFFAOYSA-N	-1	3	324.793	1.185	10	30		DDEEHM
CCC1CCC(C#N)([N-]S(=O)(=O)C[C@@H]2CCCO2)CC1	ZINC000063155867	184274812	/nfs/dbraw/zinc/27/48/12/184274812.db2.gz	WEXFAQAFSJWCSY-MOKVOYLWSA-N	-1	3	300.424	1.947	10	30		DDEEHM
C[N-]S(=O)(=O)c1ccc(CNc2cc(C#N)ccc2C)o1	ZINC000088540625	185255870	/nfs/dbraw/zinc/25/58/70/185255870.db2.gz	DYAIBEXWRIGZTJ-UHFFFAOYSA-N	-1	3	305.359	1.980	10	30		DDEEHM
COCCSc1nnc([N-][NH+]=Cc2ccc(OC)cc2)[n-]1	ZINC000020227766	521780209	/nfs/dbraw/zinc/78/02/09/521780209.db2.gz	MHTKQDGFHYNYAT-NTEUORMPSA-N	-1	3	307.379	1.998	10	30		DDEEHM
COCCSc1nnc(NN=Cc2ccc(OC)cc2)[n-]1	ZINC000020227766	521780222	/nfs/dbraw/zinc/78/02/22/521780222.db2.gz	MHTKQDGFHYNYAT-NTEUORMPSA-N	-1	3	307.379	1.998	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2ccc([C@H]3NC(=O)[N-]C3=O)cc2)c1	ZINC000074793705	191361596	/nfs/dbraw/zinc/36/15/96/191361596.db2.gz	ONLGPQQKRVEKJO-CQSZACIVSA-N	-1	3	320.308	1.691	10	30		DDEEHM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000061889895	184192392	/nfs/dbraw/zinc/19/23/92/184192392.db2.gz	PLKKJRNVHZTRAI-GZMMTYOYSA-N	-1	3	313.310	1.704	10	30		DDEEHM
N#C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1	ZINC000079847864	191978373	/nfs/dbraw/zinc/97/83/73/191978373.db2.gz	PETOWFVXRJFUHQ-SNVBAGLBSA-N	-1	3	315.738	1.829	10	30		DDEEHM
C=C(Br)CC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O	ZINC000018167404	182095839	/nfs/dbraw/zinc/09/58/39/182095839.db2.gz	FWZMBTIUIQUJFF-ZCFIWIBFSA-N	-1	3	303.156	1.684	10	30	in-man	DDEEHM
NCC#Cc1cc(F)ccc1[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC000063156753	184275224	/nfs/dbraw/zinc/27/52/24/184275224.db2.gz	IOHFVBYXHGGUTQ-ZDUSSCGKSA-N	-1	3	312.366	1.057	10	30		DDEEHM
Cc1ccc(C#CCO)cc1[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC000063156707	184275344	/nfs/dbraw/zinc/27/53/44/184275344.db2.gz	HHGFWECOMCCQNJ-AWEZNQCLSA-N	-1	3	309.387	1.260	10	30		DDEEHM
CCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226860228	222205455	/nfs/dbraw/zinc/20/54/55/222205455.db2.gz	LLGGLDIRNZAPOP-UHFFFAOYSA-N	-1	3	324.402	1.819	10	30		DDEEHM
NCC#Cc1cccc(S(=O)(=O)[N-]c2ccc(F)cn2)c1	ZINC000088248772	185243420	/nfs/dbraw/zinc/24/34/20/185243420.db2.gz	NYPWAXLTMNGXNV-UHFFFAOYSA-N	-1	3	305.334	1.332	10	30		DDEEHM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]	ZINC000061889617	184192475	/nfs/dbraw/zinc/19/24/75/184192475.db2.gz	DXBAITFMFYUXFY-WCBMZHEXSA-N	-1	3	313.310	1.704	10	30		DDEEHM
CC/C(=C\C(CNC(=O)c1cccnc1)=N/[O-])[C@@H](C)[N+](=O)[O-]	ZINC000013906759	406868506	/nfs/dbraw/zinc/86/85/06/406868506.db2.gz	KIWSYRHAAPLJFJ-VMXGSPASSA-N	-1	3	306.322	1.643	10	30		DDEEHM
COc1ccc(OC)c(S(=O)(=O)[N-]N=C(C)c2ccco2)c1	ZINC000254499989	407466839	/nfs/dbraw/zinc/46/68/39/407466839.db2.gz	QQTPEWJLALDJHT-UHFFFAOYSA-N	-1	3	324.358	1.999	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-]CC2CC(O)C2)c(Cl)c1	ZINC000136230263	408088831	/nfs/dbraw/zinc/08/88/31/408088831.db2.gz	NHMNJHRCPSHJCJ-UHFFFAOYSA-N	-1	3	300.767	1.261	10	30		DDEEHM
[O-]c1ccc(I)cc1C=Nc1nc[nH]n1	ZINC000584636266	337376415	/nfs/dbraw/zinc/37/64/15/337376415.db2.gz	LGKVBMMBMYXZPC-NYYWCZLTSA-N	-1	3	314.086	1.866	10	30		DDEEHM
Cc1noc([N-]S(=O)(=O)c2ccccc2C#CCN)c1C	ZINC000088246023	185243534	/nfs/dbraw/zinc/24/35/34/185243534.db2.gz	MGIALQQMCCZCJS-UHFFFAOYSA-N	-1	3	305.359	1.402	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2	ZINC000088475546	185252561	/nfs/dbraw/zinc/25/25/61/185252561.db2.gz	GBVOCVAGEGUPQI-MRVPVSSYSA-N	-1	3	310.404	1.309	10	30		DDEEHM
C#CC[N-]S(=O)(=O)c1cc(N)cc(Br)c1F	ZINC000083871856	192388210	/nfs/dbraw/zinc/38/82/10/192388210.db2.gz	GRJYRRSXQSYVFG-UHFFFAOYSA-N	-1	3	307.144	1.082	10	30		DDEEHM
CC(C#N)S(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1	ZINC000043517893	183369550	/nfs/dbraw/zinc/36/95/50/183369550.db2.gz	IQZLEKCFWFQDAI-LURJTMIESA-N	-1	3	318.148	1.833	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCCC[C@H]1CO	ZINC000133985726	196352192	/nfs/dbraw/zinc/35/21/92/196352192.db2.gz	IBRVTDHIASTCSK-GWCFXTLKSA-N	-1	3	312.366	1.527	10	30		DDEEHM
NCC#Cc1ccc([N-]S(=O)(=O)c2cccnc2)cc1F	ZINC000088083315	185239226	/nfs/dbraw/zinc/23/92/26/185239226.db2.gz	VVGUBNVQAZVXSG-UHFFFAOYSA-N	-1	3	305.334	1.332	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)cc1C	ZINC000088477921	185252466	/nfs/dbraw/zinc/25/24/66/185252466.db2.gz	ALIBRZIASWITKO-CQSZACIVSA-N	-1	3	306.387	1.773	10	30		DDEEHM
CCC1CCC(C#N)([N-]S(=O)(=O)C[C@H]2CCCO2)CC1	ZINC000063155868	184274928	/nfs/dbraw/zinc/27/49/28/184274928.db2.gz	WEXFAQAFSJWCSY-ROKHWSDSSA-N	-1	3	300.424	1.947	10	30		DDEEHM
CCN(CC)c1ccc(C=Nc2c(N)nc(N)[n-]c2=O)cc1	ZINC000584655349	422301213	/nfs/dbraw/zinc/30/12/13/422301213.db2.gz	JUOBZFQEHPEVPR-GIJQJNRQSA-N	-1	3	300.366	1.943	10	30		DDEEHM
CCN1CC[C@H]([N-]S(=O)(=O)c2cc(C#N)ccc2Cl)C1	ZINC000356408868	266155726	/nfs/dbraw/zinc/15/57/26/266155726.db2.gz	OIYXPIQZWHDXEH-NSHDSACASA-N	-1	3	313.810	1.584	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCN)ccc1OC	ZINC000088485791	185253256	/nfs/dbraw/zinc/25/32/56/185253256.db2.gz	VKNXMAMZNCNEHC-GFCCVEGCSA-N	-1	3	307.375	1.049	10	30		DDEEHM
Cc1c(F)cc(C#N)cc1[N-]S(=O)(=O)c1ccc(=O)[nH]c1	ZINC000040828395	183138173	/nfs/dbraw/zinc/13/81/73/183138173.db2.gz	QDBZHORRXVHKMP-UHFFFAOYSA-N	-1	3	307.306	1.495	10	30		DDEEHM
Cc1ccc(C#N)c(N2CC[C@@H](c3cc(=O)[n-]c(N(C)C)n3)C2)n1	ZINC000864313895	706129030	/nfs/dbraw/zinc/12/90/30/706129030.db2.gz	ZMOWLRDHQPWUAE-CYBMUJFWSA-N	-1	3	324.388	1.817	10	30		DDEEHM
[NH3+]CC#Cc1cc([N-]S(=O)(=O)c2c[n-]cn2)ccc1Cl	ZINC000094671797	193391791	/nfs/dbraw/zinc/39/17/91/193391791.db2.gz	JZSCTAWOBLDPOW-UHFFFAOYSA-N	-1	3	310.766	1.174	10	30		DDEEHM
NCC#Cc1cc([N-]S(=O)(=O)c2c[nH]cn2)ccc1Cl	ZINC000094671797	193391792	/nfs/dbraw/zinc/39/17/92/193391792.db2.gz	JZSCTAWOBLDPOW-UHFFFAOYSA-N	-1	3	310.766	1.174	10	30		DDEEHM
Cc1nc(S(=O)(=O)[N-]c2ccc(Cl)c(C#CCN)c2)c[nH]1	ZINC000094671816	193391809	/nfs/dbraw/zinc/39/18/09/193391809.db2.gz	NWMWZLMPWKDEPN-UHFFFAOYSA-N	-1	3	324.793	1.483	10	30		DDEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCCC[C@@H]2O)s1	ZINC000230344818	163347208	/nfs/dbraw/zinc/34/72/08/163347208.db2.gz	LHJFEXAUOXDYQL-MNOVXSKESA-N	-1	3	300.405	1.592	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCCO)ccc1C	ZINC000088477934	185252495	/nfs/dbraw/zinc/25/24/95/185252495.db2.gz	CDJYRQQWQWOYCR-CQSZACIVSA-N	-1	3	306.387	1.773	10	30		DDEEHM
COc1ccc(-c2cc(C(=O)NC(C)(C)C#N)[n-]c(=O)n2)cc1	ZINC000062284132	184228089	/nfs/dbraw/zinc/22/80/89/184228089.db2.gz	FFJDMLHKZVCXAS-UHFFFAOYSA-N	-1	3	312.329	1.477	10	30		DDEEHM
CCN1CC[C@H]([N-]S(=O)(=O)c2ccc(C#N)cc2Cl)C1	ZINC000355614448	266154512	/nfs/dbraw/zinc/15/45/12/266154512.db2.gz	FXEONBHHQINTKR-NSHDSACASA-N	-1	3	313.810	1.584	10	30		DDEEHM
CN(C)c1nc([C@@H]2CCN(c3cnccc3C#N)C2)cc(=O)[n-]1	ZINC000864312750	706128422	/nfs/dbraw/zinc/12/84/22/706128422.db2.gz	LFPNYDHQFAGIOT-GFCCVEGCSA-N	-1	3	310.361	1.509	10	30		DDEEHM
CCn1cnc(S(=O)(=O)[N-]c2ccc(C#CCN)cc2)c1	ZINC000092910715	185348537	/nfs/dbraw/zinc/34/85/37/185348537.db2.gz	ALBAJYSEIDRFPB-UHFFFAOYSA-N	-1	3	304.375	1.014	10	30		DDEEHM
Cc1nnc(=O)[n-]c1NN=Cc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000005646376	181268014	/nfs/dbraw/zinc/26/80/14/181268014.db2.gz	XYVJDNQZTDSRIR-WLRTZDKTSA-N	-1	3	308.685	1.481	10	30		DDEEHM
N#C[C@]1([N-]S(=O)(=O)c2ccc(Cl)nc2)CCSC1	ZINC000040691380	183118685	/nfs/dbraw/zinc/11/86/85/183118685.db2.gz	HMTYQSIJXPRQKM-SNVBAGLBSA-N	-1	3	303.796	1.413	10	30		DDEEHM
COCCS(=O)(=O)[N-]c1cc(C#CCO)ccc1Cl	ZINC000061691829	184182741	/nfs/dbraw/zinc/18/27/41/184182741.db2.gz	BYQJQRVTFXMVMU-UHFFFAOYSA-N	-1	3	303.767	1.072	10	30		DDEEHM
C[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000149809639	408193178	/nfs/dbraw/zinc/19/31/78/408193178.db2.gz	NQAJTMPOLYMHSL-KWQFWETISA-N	-1	3	300.767	1.667	10	30		DDEEHM
Cc1cnn(CC[N-]S(=O)(=O)c2cc(C#N)ccc2Cl)c1	ZINC000184752117	408683844	/nfs/dbraw/zinc/68/38/44/408683844.db2.gz	KBUCALKBHFJTMZ-UHFFFAOYSA-N	-1	3	324.793	1.695	10	30		DDEEHM
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(N2CCNC2=O)cc1	ZINC000088474982	185252600	/nfs/dbraw/zinc/25/26/00/185252600.db2.gz	FVAPNUSLJKAPLG-GFCCVEGCSA-N	-1	3	308.363	1.260	10	30		DDEEHM
Cc1cc([N-]S(=O)(=O)c2ccc(C#CCN)cc2)ccn1	ZINC000092366006	185314087	/nfs/dbraw/zinc/31/40/87/185314087.db2.gz	FGXAUDDELFJYAB-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
N#Cc1cccc(C(=O)Nc2ccc([C@@H]3NC(=O)[N-]C3=O)cc2)c1	ZINC000074793708	191361973	/nfs/dbraw/zinc/36/19/73/191361973.db2.gz	ONLGPQQKRVEKJO-AWEZNQCLSA-N	-1	3	320.308	1.691	10	30		DDEEHM
Cc1ncccc1[N-]S(=O)(=O)c1ccc(C#CCN)cc1	ZINC000091497963	193065077	/nfs/dbraw/zinc/06/50/77/193065077.db2.gz	IUGOMKZVQPULFI-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1c(C)csc1C(=O)OC	ZINC000191091711	222095661	/nfs/dbraw/zinc/09/56/61/222095661.db2.gz	HPZHLJHBCBSSMR-MRVPVSSYSA-N	-1	3	302.377	1.424	10	30		DDEEHM
Cc1csc([C@@H](C)[N-]S(=O)(=O)c2ccc(N)cc2C#N)n1	ZINC000080259451	192018402	/nfs/dbraw/zinc/01/84/02/192018402.db2.gz	GHSFOUFGBCAGPR-SECBINFHSA-N	-1	3	322.415	1.945	10	30		DDEEHM
N#Cc1ccc(NC(=O)[C@H](N)CC(=O)[O-])cc1C(F)(F)F	ZINC000088191429	185241149	/nfs/dbraw/zinc/24/11/49/185241149.db2.gz	CNSDSLMUPCHXJB-SECBINFHSA-N	-1	3	301.224	1.318	10	30		DDEEHM
COC(=O)[C@]([O-])(CC(=O)Nc1ccc(C#N)cc1)C(F)(F)F	ZINC000004893705	181169214	/nfs/dbraw/zinc/16/92/14/181169214.db2.gz	KIWCVPZMUOIACK-GFCCVEGCSA-N	-1	3	316.235	1.353	10	30		DDEEHM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1F	ZINC000061889782	184192590	/nfs/dbraw/zinc/19/25/90/184192590.db2.gz	AFTALHDHYMPUHO-KWQFWETISA-N	-1	3	313.310	1.704	10	30		DDEEHM
CC(C)N1C[C@@H](C(=O)Nc2nnc(-c3ccccn3)[n-]2)CC1=O	ZINC000053526824	407169533	/nfs/dbraw/zinc/16/95/33/407169533.db2.gz	JGHBYKFSNJSWOP-JTQLQIEISA-N	-1	3	314.349	1.712	10	30		DDEEHM
CC(C)N1C[C@@H](C(=O)Nc2nc(-c3ccccn3)n[n-]2)CC1=O	ZINC000053526824	407169536	/nfs/dbraw/zinc/16/95/36/407169536.db2.gz	JGHBYKFSNJSWOP-JTQLQIEISA-N	-1	3	314.349	1.712	10	30		DDEEHM
CC(C)N1C[C@@H](C(=O)Nc2n[n-]c(-c3ccccn3)n2)CC1=O	ZINC000053526824	407169539	/nfs/dbraw/zinc/16/95/39/407169539.db2.gz	JGHBYKFSNJSWOP-JTQLQIEISA-N	-1	3	314.349	1.712	10	30		DDEEHM
C[C@H]([N-]S(=O)(=O)c1ccc(N)cc1C#N)c1nccs1	ZINC000080257900	192017736	/nfs/dbraw/zinc/01/77/36/192017736.db2.gz	NQTKIHBJXAZBJY-QMMMGPOBSA-N	-1	3	308.388	1.636	10	30		DDEEHM
N#C[C@]1([N-]S(=O)(=O)c2cccnc2Cl)CCSC1	ZINC000040691405	183118468	/nfs/dbraw/zinc/11/84/68/183118468.db2.gz	YXUKVBGVHOKKAL-SNVBAGLBSA-N	-1	3	303.796	1.413	10	30		DDEEHM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000061889893	184192564	/nfs/dbraw/zinc/19/25/64/184192564.db2.gz	PLKKJRNVHZTRAI-LDYMZIIASA-N	-1	3	313.310	1.704	10	30		DDEEHM
NNC(=S)NC=CC([O-])(C(F)(F)Cl)C(F)(F)Cl	ZINC000100357454	257232260	/nfs/dbraw/zinc/23/22/60/257232260.db2.gz	UGZDNTMXESDINT-JLZUIIAYSA-N	-1	3	316.107	1.590	10	30		DDEEHM
COc1ccc(OC)c(S(=O)(=O)[N-]N=Cc2ccco2)c1	ZINC000254478570	407465143	/nfs/dbraw/zinc/46/51/43/407465143.db2.gz	KBQQSUYDZFHLGV-UHFFFAOYSA-N	-1	3	310.331	1.609	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCCC[C@@H]1CO	ZINC000133985103	196351607	/nfs/dbraw/zinc/35/16/07/196351607.db2.gz	IBRVTDHIASTCSK-ZWNOBZJWSA-N	-1	3	312.366	1.527	10	30		DDEEHM
CC(C)N1C[C@H](C(=O)Nc2nnc(-c3ccccn3)[n-]2)CC1=O	ZINC000053526820	407169946	/nfs/dbraw/zinc/16/99/46/407169946.db2.gz	JGHBYKFSNJSWOP-SNVBAGLBSA-N	-1	3	314.349	1.712	10	30		DDEEHM
CC(C)N1C[C@H](C(=O)Nc2nc(-c3ccccn3)n[n-]2)CC1=O	ZINC000053526820	407169949	/nfs/dbraw/zinc/16/99/49/407169949.db2.gz	JGHBYKFSNJSWOP-SNVBAGLBSA-N	-1	3	314.349	1.712	10	30		DDEEHM
CC(C)N1C[C@H](C(=O)Nc2n[n-]c(-c3ccccn3)n2)CC1=O	ZINC000053526820	407169950	/nfs/dbraw/zinc/16/99/50/407169950.db2.gz	JGHBYKFSNJSWOP-SNVBAGLBSA-N	-1	3	314.349	1.712	10	30		DDEEHM
Cc1cnccc1[N-]S(=O)(=O)c1ccc(C#CCN)cc1	ZINC000111044212	194386678	/nfs/dbraw/zinc/38/66/78/194386678.db2.gz	HBLHURQHKSAQRP-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
CCc1nc(C2([N-]S(=O)(=O)CCCC#N)CCCC2)no1	ZINC000177606374	408668522	/nfs/dbraw/zinc/66/85/22/408668522.db2.gz	MBSQDEVDYAHEKF-UHFFFAOYSA-N	-1	3	312.395	1.624	10	30		DDEEHM
C[C@@H]([N-]S(=O)(=O)c1ccc(N)cc1C#N)c1nccs1	ZINC000080257905	192018103	/nfs/dbraw/zinc/01/81/03/192018103.db2.gz	NQTKIHBJXAZBJY-MRVPVSSYSA-N	-1	3	308.388	1.636	10	30		DDEEHM
CCOc1ccc(C(=O)[N-]c2ccc([N+](=O)[O-])cc2C#N)nn1	ZINC000061978215	184199096	/nfs/dbraw/zinc/19/90/96/184199096.db2.gz	NEAIPLAFIGDLND-UHFFFAOYSA-N	-1	3	313.273	1.907	10	30		DDEEHM
CCOC(=O)c1cc(CCCN(C)C)c2[n-]n(C)cc-2c1=O	ZINC000211830681	490696324	/nfs/dbraw/zinc/69/63/24/490696324.db2.gz	LWBHCKQEWNUUIZ-LLVKDONJSA-N	-1	3	305.378	1.531	10	30		DDEEHM
Cc1cc([N-]S(=O)(=O)c2cccc(C#CCO)c2)ccn1	ZINC000092365998	185314082	/nfs/dbraw/zinc/31/40/82/185314082.db2.gz	DDKNKLHOVVCBKO-UHFFFAOYSA-N	-1	3	302.355	1.535	10	30		DDEEHM
O=c1[n-]nc(SCc2ccccc2C#CCO)n1C1CC1	ZINC000061606886	184178160	/nfs/dbraw/zinc/17/81/60/184178160.db2.gz	GPNCMKJXBFIWGA-UHFFFAOYSA-N	-1	3	301.371	1.542	10	30		DDEEHM
Cc1cnn(CC[N-]S(=O)(=O)c2ccc(F)cc2C#N)c1	ZINC000157706188	248309842	/nfs/dbraw/zinc/30/98/42/248309842.db2.gz	DTFXPPGBFYCTKN-UHFFFAOYSA-N	-1	3	308.338	1.181	10	30		DDEEHM
NNC(=S)NC=CC([O-])(C(F)(F)Cl)C(F)(F)Cl	ZINC000100357451	257232278	/nfs/dbraw/zinc/23/22/78/257232278.db2.gz	UGZDNTMXESDINT-VVHNFQOZSA-N	-1	3	316.107	1.590	10	30		DDEEHM
CCc1ccc(S(=O)(=O)NN=Cc2cccc(O)c2[O-])cc1	ZINC000254762938	407467094	/nfs/dbraw/zinc/46/70/94/407467094.db2.gz	FLJJEOZUNKWGQA-UHFFFAOYSA-N	-1	3	320.370	1.973	10	30		DDEEHM
C=CCNC(=S)N=NCc1cc([O-])c(OC)cc1[N+](=O)[O-]	ZINC000082375375	185177686	/nfs/dbraw/zinc/17/76/86/185177686.db2.gz	WYAPTBOMWPWFHB-VGOFMYFVSA-N	-1	3	310.335	1.704	10	30		DDEEHM
COC(=O)c1sccc1S(=O)(=O)[N-]/N=C/c1ccccc1	ZINC000038817710	183010110	/nfs/dbraw/zinc/01/01/10/183010110.db2.gz	VWVLBVQZEWFMDE-NTEUORMPSA-N	-1	3	324.383	1.847	10	30		DDEEHM
N#Cc1cc(F)c(N2CC[C@@H](c3cc(=O)[n-]c(N)n3)C2)c(F)c1	ZINC000600878955	422413842	/nfs/dbraw/zinc/41/38/42/422413842.db2.gz	HCHMZWXQZQVREV-SECBINFHSA-N	-1	3	317.299	1.908	10	30		DDEEHM
CCOC(=O)c1cc(CCCN(C)C)c2[n-]n(C)cc-2c1=O	ZINC000211830613	490696580	/nfs/dbraw/zinc/69/65/80/490696580.db2.gz	LWBHCKQEWNUUIZ-NSHDSACASA-N	-1	3	305.378	1.531	10	30		DDEEHM
CC(C)C(=O)C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl	ZINC000130623667	535372204	/nfs/dbraw/zinc/37/22/04/535372204.db2.gz	BGSGKALWRKANBO-UHFFFAOYSA-N	-1	3	300.767	1.715	10	30		DDEEHM
C#CCC[N-]S(=O)(=O)c1cc(N)c(F)cc1Br	ZINC000088628572	185260148	/nfs/dbraw/zinc/26/01/48/185260148.db2.gz	YMJDMUGNYHRNKB-UHFFFAOYSA-N	-1	3	321.171	1.472	10	30		DDEEHM
C=CCN(Cc1cccs1)C(=O)CN(C)C[C@H](C)C(=O)[O-]	ZINC000042706934	183299812	/nfs/dbraw/zinc/29/98/12/183299812.db2.gz	CJIKIFCPXXGEDV-LBPRGKRZSA-N	-1	3	310.419	1.915	10	30		DDEEHM
COC(=O)CCCS(=O)(=O)[N-]c1cc(C#N)cc(F)c1C	ZINC000049062758	183708542	/nfs/dbraw/zinc/70/85/42/183708542.db2.gz	PRBFADHXSIHROE-UHFFFAOYSA-N	-1	3	314.338	1.701	10	30		DDEEHM
NCC#Cc1cc(F)cc(F)c1S(=O)(=O)[N-]c1cnoc1	ZINC000061685867	184182236	/nfs/dbraw/zinc/18/22/36/184182236.db2.gz	XLXDMCGZZNAVHO-UHFFFAOYSA-N	-1	3	313.285	1.064	10	30		DDEEHM
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccccc1[O-])C31CC1	ZINC000000267366	406636187	/nfs/dbraw/zinc/63/61/87/406636187.db2.gz	AARNCCBGUCFTLL-DRGSZDLRSA-N	-1	3	308.337	1.923	10	30		DDEEHM
CCC[C@H](COC)[N-]S(=O)(=O)c1cccc(F)c1C#N	ZINC000083757336	192381553	/nfs/dbraw/zinc/38/15/53/192381553.db2.gz	YZCNJUWWKQOTEX-SNVBAGLBSA-N	-1	3	300.355	1.791	10	30		DDEEHM
N#CC1([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC1	ZINC000040691346	183118496	/nfs/dbraw/zinc/11/84/96/183118496.db2.gz	FPGOHSGDOQUEKN-UHFFFAOYSA-N	-1	3	315.738	1.973	10	30		DDEEHM
CC(C)C[C@@H](CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000040794728	183134336	/nfs/dbraw/zinc/13/43/36/183134336.db2.gz	COBBEUITLJHYMP-LBPRGKRZSA-N	-1	3	316.810	1.897	10	30		DDEEHM
Cc1ccc([N-]S(=O)(=O)C[C@H]2CCCO2)c(C#CCO)c1	ZINC000063156704	184275373	/nfs/dbraw/zinc/27/53/73/184275373.db2.gz	YQKSHGWCXSLYQS-CQSZACIVSA-N	-1	3	309.387	1.260	10	30		DDEEHM
CCOCCS(=O)(=O)[N-]c1ccc(C)cc1C#CCCO	ZINC000063154414	184274170	/nfs/dbraw/zinc/27/41/70/184274170.db2.gz	SUZBINDUTQSKGI-UHFFFAOYSA-N	-1	3	311.403	1.507	10	30		DDEEHM
O=c1cc(N=Cc2cc(Br)ccc2[O-])[nH]c(=O)[nH]1	ZINC000000341517	406641834	/nfs/dbraw/zinc/64/18/34/406641834.db2.gz	WAXLTXIRNLJSJK-WLRTZDKTSA-N	-1	3	310.107	1.282	10	30		DDEEHM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]	ZINC000061889615	184192515	/nfs/dbraw/zinc/19/25/15/184192515.db2.gz	DXBAITFMFYUXFY-PSASIEDQSA-N	-1	3	313.310	1.704	10	30		DDEEHM
CCOCCS(=O)(=O)[N-]c1cc(C#CCO)ccc1Cl	ZINC000063154438	184274371	/nfs/dbraw/zinc/27/43/71/184274371.db2.gz	IVZUBPRZKHJVIG-UHFFFAOYSA-N	-1	3	317.794	1.462	10	30		DDEEHM
CC[C@H](C#N)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000040363601	183057168	/nfs/dbraw/zinc/05/71/68/183057168.db2.gz	POGCCIOKDDCFLE-SSDOTTSWSA-N	-1	3	303.727	1.829	10	30		DDEEHM
O=S(=O)(C[C@@H]1CCCO1)[N-]c1ccc(C#CCO)c(F)c1	ZINC000088083129	185238974	/nfs/dbraw/zinc/23/89/74/185238974.db2.gz	FYKDQTKCQLYLQY-ZDUSSCGKSA-N	-1	3	313.350	1.090	10	30		DDEEHM
NCC#Cc1ccccc1S(=O)(=O)[N-]c1ccc(F)cn1	ZINC000088248773	185243635	/nfs/dbraw/zinc/24/36/35/185243635.db2.gz	PPVBPQPPQDNWNX-UHFFFAOYSA-N	-1	3	305.334	1.332	10	30		DDEEHM
N#C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC1	ZINC000079847863	191978333	/nfs/dbraw/zinc/97/83/33/191978333.db2.gz	PETOWFVXRJFUHQ-JTQLQIEISA-N	-1	3	315.738	1.829	10	30		DDEEHM
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(Cl)c(C#CCN)c1	ZINC000094671793	193391655	/nfs/dbraw/zinc/39/16/55/193391655.db2.gz	WJUBXKKEEIIPLI-LBPRGKRZSA-N	-1	3	311.794	1.694	10	30		DDEEHM
C#CC[N-]S(=O)(=O)c1cc(N)c(F)cc1Br	ZINC000083999705	192394864	/nfs/dbraw/zinc/39/48/64/192394864.db2.gz	ABXQXUKRACNNFS-UHFFFAOYSA-N	-1	3	307.144	1.082	10	30		DDEEHM
COc1ccc(OC)c(S(=O)(=O)[N-]N=Cc2ccc[nH]2)c1	ZINC000254876404	407466130	/nfs/dbraw/zinc/46/61/30/407466130.db2.gz	KOBLJISSLVKECY-UHFFFAOYSA-N	-1	3	309.347	1.344	10	30		DDEEHM
CCOC(=O)CC[N-]S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000041684540	183217268	/nfs/dbraw/zinc/21/72/68/183217268.db2.gz	SQNLLPCEYVZAAZ-UHFFFAOYSA-N	-1	3	316.766	1.443	10	30		DDEEHM
Cc1ccc([N-]S(=O)(=O)c2cccnc2)cc1C#CCN	ZINC000109436217	194262443	/nfs/dbraw/zinc/26/24/43/194262443.db2.gz	XSHJSUGYWDCEMO-UHFFFAOYSA-N	-1	3	301.371	1.501	10	30		DDEEHM
CN(C)c1nc([C@H]2CCN(c3cnccc3C#N)C2)cc(=O)[n-]1	ZINC000864312752	706128258	/nfs/dbraw/zinc/12/82/58/706128258.db2.gz	LFPNYDHQFAGIOT-LBPRGKRZSA-N	-1	3	310.361	1.509	10	30		DDEEHM
NCC#Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1F	ZINC000088083298	185239200	/nfs/dbraw/zinc/23/92/00/185239200.db2.gz	YHEBRZSGAVEVAO-UHFFFAOYSA-N	-1	3	304.346	1.937	10	30		DDEEHM
C=CCNC(=O)N1CCc2[n-]c(=NC(=O)OCC)sc2C1	ZINC000090495104	185299056	/nfs/dbraw/zinc/29/90/56/185299056.db2.gz	ARLMEJSUQSETLL-UHFFFAOYSA-N	-1	3	310.379	1.965	10	30		DDEEHM
COCCCS(=O)(=O)[N-]c1sc2c(c1C#N)CCNC2	ZINC000071236823	190947232	/nfs/dbraw/zinc/94/72/32/190947232.db2.gz	MXQKWCTVCAQGCN-UHFFFAOYSA-N	-1	3	315.420	1.044	10	30		DDEEHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2C[C@H]2C)ccc1F	ZINC000171050928	407580687	/nfs/dbraw/zinc/58/06/87/407580687.db2.gz	VBIIVVDCICLIJO-SKDRFNHKSA-N	-1	3	312.366	1.428	10	30		DDEEHM
CC(C)C[C@H](CO)[N-]S(=O)(=O)c1cc(Cl)ccc1C#N	ZINC000040794730	183134427	/nfs/dbraw/zinc/13/44/27/183134427.db2.gz	COBBEUITLJHYMP-GFCCVEGCSA-N	-1	3	316.810	1.897	10	30		DDEEHM
C[C@H](CC#N)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000050391553	183784467	/nfs/dbraw/zinc/78/44/67/183784467.db2.gz	YMUSVQNWLSTOMO-SSDOTTSWSA-N	-1	3	303.727	1.829	10	30		DDEEHM
O=C1[N-]C(=O)c2cc(-c3ccc(/C=N/n4cnnc4)o3)ccc21	ZINC000000034104	406616113	/nfs/dbraw/zinc/61/61/13/406616113.db2.gz	PRGYNMDSBGZCOQ-NGYBGAFCSA-N	-1	3	307.269	1.304	10	30		DDEEHM
Cc1nc2n(n1)CCC[C@H]2[N-]S(=O)(=O)c1ccccc1C#N	ZINC000125861281	407399502	/nfs/dbraw/zinc/39/95/02/407399502.db2.gz	IUNSUPKAJFRGBB-GFCCVEGCSA-N	-1	3	317.374	1.272	10	30		DDEEHM
CCOCCS(=O)(=O)[N-]c1cc(C#CCCO)ccc1C	ZINC000063154416	184274312	/nfs/dbraw/zinc/27/43/12/184274312.db2.gz	QAIHRSFYCHCKSL-UHFFFAOYSA-N	-1	3	311.403	1.507	10	30		DDEEHM
NC(=O)CSc1nc(N=NC=CCc2ccccc2)n[n-]1	ZINC000254758612	407468172	/nfs/dbraw/zinc/46/81/72/407468172.db2.gz	JXYKTINGVLWOCR-QBDRWNCESA-N	-1	3	302.363	1.493	10	30		DDEEHM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H]1CCCC[C@@H]1CO	ZINC000133985275	196351146	/nfs/dbraw/zinc/35/11/46/196351146.db2.gz	IBRVTDHIASTCSK-MFKMUULPSA-N	-1	3	312.366	1.527	10	30		DDEEHM
Cc1nc(N2CC[C@H](c3cc(=O)[n-]c(N(C)C)n3)C2)ccc1C#N	ZINC000864311503	706127480	/nfs/dbraw/zinc/12/74/80/706127480.db2.gz	ACNGHSNMDGPCQA-ZDUSSCGKSA-N	-1	3	324.388	1.817	10	30		DDEEHM
C#CCC[N-]S(=O)(=O)c1cc(N)cc(Br)c1F	ZINC000088357438	185246688	/nfs/dbraw/zinc/24/66/88/185246688.db2.gz	MNNNRNMFXMYTRL-UHFFFAOYSA-N	-1	3	321.171	1.472	10	30		DDEEHM
Cc1nc(S(=O)(=O)[N-]c2cc(C#CCN)ccc2Cl)c[nH]1	ZINC000070420695	190888596	/nfs/dbraw/zinc/88/85/96/190888596.db2.gz	FTRJBGXXNPEKSS-UHFFFAOYSA-N	-1	3	324.793	1.483	10	30		DDEEHM
COc1ccc(C#CCN)cc1[N-]S(=O)(=O)CC(C)(C)C	ZINC000080192951	192011492	/nfs/dbraw/zinc/01/14/92/192011492.db2.gz	UHHMBKDTDHPJLN-UHFFFAOYSA-N	-1	3	310.419	1.793	10	30		DDEEHM
NC(=O)CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1	ZINC000006341871	181332185	/nfs/dbraw/zinc/33/21/85/181332185.db2.gz	GHPXNCZZGRKDQZ-OMCISZLKSA-N	-1	3	315.362	1.309	10	30		DDEEHM
NC(=O)CSc1nnc(NN=Cc2c[nH]c3ccccc23)[n-]1	ZINC000006341871	181332188	/nfs/dbraw/zinc/33/21/88/181332188.db2.gz	GHPXNCZZGRKDQZ-OMCISZLKSA-N	-1	3	315.362	1.309	10	30		DDEEHM
Cc1noc([N-]S(=O)(=O)c2ccc(C#CCN)cc2)c1C	ZINC000088246025	185243646	/nfs/dbraw/zinc/24/36/46/185243646.db2.gz	NGYIIBSSCSLVRA-UHFFFAOYSA-N	-1	3	305.359	1.402	10	30		DDEEHM
CCOc1cc(CN=Nc2nnc(CC)n2N)cc(Cl)c1[O-]	ZINC000254770129	407466004	/nfs/dbraw/zinc/46/60/04/407466004.db2.gz	YKKBWMISAMXGRZ-UHFFFAOYSA-N	-1	3	324.772	1.758	10	30		DDEEHM
C[C@@H]1O[C@H]2OC(=O)O[C@H]2C2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000004216679	278064894	/nfs/dbraw/zinc/06/48/94/278064894.db2.gz	MCSWCIQAECMQGP-XRDMCUQDSA-N	-1	3	302.238	1.348	10	30	in-man	DDEEHM
N#Cc1ccc(Cn2cnc([N-]C(=O)c3cscn3)n2)cc1	ZINC000084404923	483995720	/nfs/dbraw/zinc/99/57/20/483995720.db2.gz	VQUSMKIYYQVRII-UHFFFAOYSA-N	-1	3	310.342	1.907	10	30		DDEEHM