smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2c(c(OC)c1)[C@@H](C#N)N(CCCC(=O)[O-])C2=O	ZINC000071680681	191007302	/nfs/dbraw/zinc/00/73/02/191007302.db2.gz	CMHNAVRMEARIAS-LLVKDONJSA-N	-1	1	304.302	1.589	10	30		DDEEMM
C/C(=N/O)c1csc([N-]S(=O)(=O)Cc2cc(C)on2)n1	ZINC000080873510	192196285	/nfs/dbraw/zinc/19/62/85/192196285.db2.gz	CMUBIRATORRIQY-GHXNOFRVSA-N	-1	1	316.364	1.580	10	30		DDEEMM
C/C(=N/O)c1csc([N-]S(=O)(=O)c2c(C)noc2C)n1	ZINC000080873362	192197356	/nfs/dbraw/zinc/19/73/56/192197356.db2.gz	ADFYYVKYDWQOCB-XGICHPGQSA-N	-1	1	316.364	1.747	10	30		DDEEMM
Cc1cc(=O)[n-]c(SCc2cc(F)cc(C#CCO)c2)n1	ZINC000093982676	193333619	/nfs/dbraw/zinc/33/36/19/193333619.db2.gz	GREJPICGVUNIIB-UHFFFAOYSA-N	-1	1	304.346	1.854	10	30		DDEEMM
CC[C@H](C#N)[N-]S(=O)(=O)c1nc(C)n(C)c1Br	ZINC000380238789	699061208	/nfs/dbraw/zinc/06/12/08/699061208.db2.gz	ZMDOQKMAQLSPSK-SSDOTTSWSA-N	-1	1	321.200	1.072	10	30		DDEEMM
Cc1ccc(-c2ccc(S(=O)(=O)[N-]C(N)=O)cc2)cc1N	ZINC000071709172	191011630	/nfs/dbraw/zinc/01/16/30/191011630.db2.gz	HUIAUKGXJUOYER-UHFFFAOYSA-N	-1	1	305.359	1.806	10	30		DDEEMM
Cc1ccc(-c2ccc(S(=O)(=O)N=C(N)[O-])cc2)cc1N	ZINC000071709172	191011633	/nfs/dbraw/zinc/01/16/33/191011633.db2.gz	HUIAUKGXJUOYER-UHFFFAOYSA-N	-1	1	305.359	1.806	10	30		DDEEMM
COC(=O)[C@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccccc1	ZINC000188462781	222014689	/nfs/dbraw/zinc/01/46/89/222014689.db2.gz	XEHCOLQZWMYCBX-OAHLLOKOSA-N	-1	1	310.309	1.908	10	30		DDEEMM
N#Cc1cccc([N-]S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)c1	ZINC000074945962	191394128	/nfs/dbraw/zinc/39/41/28/191394128.db2.gz	KZPJSEAUDZELET-UHFFFAOYSA-N	-1	1	315.310	1.794	10	30		DDEEMM
CCOC(=O)CS(=O)(=O)[N-]C1(C#N)CCCCCCC1	ZINC000049061756	183707514	/nfs/dbraw/zinc/70/75/14/183707514.db2.gz	GBNKGCFGHHFPJE-UHFFFAOYSA-N	-1	1	302.396	1.476	10	30		DDEEMM
COC(=O)[C@@H]1C(=O)C(=C([O-])C=Cc2ccco2)C(=O)CC1(C)C	ZINC000229171511	697777160	/nfs/dbraw/zinc/77/71/60/697777160.db2.gz	OZNNWTQYFYFKJQ-KFBXHMBNSA-N	-1	1	318.325	1.835	10	30		DDEEMM
COC(=O)[C@@H]1C(=O)C(C(=O)C=Cc2ccco2)=C([O-])CC1(C)C	ZINC000229171511	697777164	/nfs/dbraw/zinc/77/71/64/697777164.db2.gz	OZNNWTQYFYFKJQ-KFBXHMBNSA-N	-1	1	318.325	1.835	10	30		DDEEMM
C[C@H](C#N)S(=O)(=O)[N-]c1nc(-c2ccc(CN)o2)cs1	ZINC000088475432	185252536	/nfs/dbraw/zinc/25/25/36/185252536.db2.gz	CLRQTMKTTMSWJJ-SSDOTTSWSA-N	-1	1	312.376	1.516	10	30		DDEEMM
C[C@@H](C#N)S(=O)(=O)[N-]c1nc(-c2ccc(CN)o2)cs1	ZINC000088475431	185252643	/nfs/dbraw/zinc/25/26/43/185252643.db2.gz	CLRQTMKTTMSWJJ-ZETCQYMHSA-N	-1	1	312.376	1.516	10	30		DDEEMM
CCOCCS(=O)(=O)[N-]c1ccc(F)cc1C#CCCO	ZINC000063154417	184274390	/nfs/dbraw/zinc/27/43/90/184274390.db2.gz	YIFRWQGTVLNQMH-UHFFFAOYSA-N	-1	1	315.366	1.338	10	30		DDEEMM
Cc1n[nH]c(=S)n(N=Cc2ccc([O-])c([N+](=O)[O-])c2)c1=O	ZINC000004457986	181110467	/nfs/dbraw/zinc/11/04/67/181110467.db2.gz	PJCCPJGVOPCHIY-XGICHPGQSA-N	-1	1	307.291	1.105	10	30		DDEEMM
O=S(=O)(C[C@@H]1CCCO1)[N-]c1ccc(F)cc1C#CCO	ZINC000063156709	184275149	/nfs/dbraw/zinc/27/51/49/184275149.db2.gz	JITFVTAUWIDTAF-ZDUSSCGKSA-N	-1	1	313.350	1.090	10	30		DDEEMM
CC(C)OCCS(=O)(=O)[N-]c1ccc(F)cc1C#CCO	ZINC000093667213	193287153	/nfs/dbraw/zinc/28/71/53/193287153.db2.gz	WIOGCFUKULIJFN-UHFFFAOYSA-N	-1	1	315.366	1.336	10	30		DDEEMM
CCC[C@H](C(=O)[O-])[C@H](Cc1ccc(C#N)cn1)c1nn[nH]n1	ZINC000584628525	337376290	/nfs/dbraw/zinc/37/62/90/337376290.db2.gz	LGVZBBPEJIFTBD-RYUDHWBXSA-N	-1	1	300.322	1.294	10	30		DDEEMM
N#Cc1cc([N-]S(=O)(=O)c2ccc(N)nc2)ccc1Cl	ZINC000070302637	190878694	/nfs/dbraw/zinc/87/86/94/190878694.db2.gz	AQXJTWXKQOHYRH-UHFFFAOYSA-N	-1	1	308.750	1.990	10	30		DDEEMM
N#Cc1ccccc1S(=O)(=O)Nc1ccnc(C(=O)[O-])c1	ZINC000110966462	194375370	/nfs/dbraw/zinc/37/53/70/194375370.db2.gz	GXNUNPXSFXKAMF-UHFFFAOYSA-N	-1	1	303.299	1.452	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2C[C@H](C)OC[C@@H]2C)cc1	ZINC000074903923	191383838	/nfs/dbraw/zinc/38/38/38/191383838.db2.gz	BGTJJVMWVDLTJK-RYUDHWBXSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2C[C@H](C)OC[C@@H]2C)cc1	ZINC000074903923	191383841	/nfs/dbraw/zinc/38/38/41/191383841.db2.gz	BGTJJVMWVDLTJK-RYUDHWBXSA-N	-1	1	312.391	1.707	10	30		DDEEMM
CC[C@H](C#N)S(=O)(=O)[N-]c1ncc(N)cc1Br	ZINC000088827102	185266541	/nfs/dbraw/zinc/26/65/41/185266541.db2.gz	YTFHSPFJCHNCRP-SSDOTTSWSA-N	-1	1	319.184	1.470	10	30		DDEEMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(OC)cc1C	ZINC000033857563	352291958	/nfs/dbraw/zinc/29/19/58/352291958.db2.gz	VFXVOOGUJWDVFV-UHFFFAOYSA-N	-1	1	300.380	1.996	10	30		DDEEMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(OC)cc1C	ZINC000033857563	352291961	/nfs/dbraw/zinc/29/19/61/352291961.db2.gz	VFXVOOGUJWDVFV-UHFFFAOYSA-N	-1	1	300.380	1.996	10	30		DDEEMM
CCOC(=O)COc1cccc([N-]S(=O)(=O)[C@H](C)C#N)c1	ZINC000088477369	185252485	/nfs/dbraw/zinc/25/24/85/185252485.db2.gz	OMVOHIUMDGLNFB-SNVBAGLBSA-N	-1	1	312.347	1.282	10	30		DDEEMM
N#Cc1ccc(I)c(CC(=O)[O-])c1O	ZINC000306608737	409776629	/nfs/dbraw/zinc/77/66/29/409776629.db2.gz	WYGRAHRJTWMJNV-UHFFFAOYSA-N	-1	1	303.055	1.496	10	30		DDEEMM
CN1CCN(c2nc(-c3cccs3)c(C#N)c(=O)[n-]2)CC1	ZINC000223968754	697764186	/nfs/dbraw/zinc/76/41/86/697764186.db2.gz	VPYMFBNSVUGAOK-UHFFFAOYSA-N	-1	1	301.375	1.122	10	30		DDEEMM
COC[C@H]1CCCN1C(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000082358572	185177679	/nfs/dbraw/zinc/17/76/79/185177679.db2.gz	WMXZFJALSCQVNR-GFCCVEGCSA-N	-1	1	312.391	1.709	10	30		DDEEMM
COC[C@H]1CCCN1C([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000082358572	185177680	/nfs/dbraw/zinc/17/76/80/185177680.db2.gz	WMXZFJALSCQVNR-GFCCVEGCSA-N	-1	1	312.391	1.709	10	30		DDEEMM
N#CC1c2ccc3ccccc3c2C(=O)N1CC(=O)NCC(=O)[O-]	ZINC000071679973	191005918	/nfs/dbraw/zinc/00/59/18/191005918.db2.gz	OOMMNUIJECYGEK-ZDUSSCGKSA-N	-1	1	323.308	1.061	10	30		DDEEMM
CC(C)(C)c1ccc2c(c1)C(C#N)N([C@H](CO)C(=O)[O-])C2=O	ZINC000071680296	191005807	/nfs/dbraw/zinc/00/58/07/191005807.db2.gz	LWVIKIJOPIUTSQ-QWHCGFSZSA-N	-1	1	302.330	1.450	10	30		DDEEMM
O=C([N-]S(=O)(=O)n1cnc2ccccc21)Nc1nccs1	ZINC000005975025	181302855	/nfs/dbraw/zinc/30/28/55/181302855.db2.gz	ROZYCXTTXBXJCM-UHFFFAOYSA-N	-1	1	323.359	1.612	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(C)[C@H](C)C2)cc1	ZINC000074901730	191382202	/nfs/dbraw/zinc/38/22/02/191382202.db2.gz	RMGSNPSZYWEYGF-GFCCVEGCSA-N	-1	1	311.407	1.234	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCN(C)[C@H](C)C2)cc1	ZINC000074901730	191382204	/nfs/dbraw/zinc/38/22/04/191382204.db2.gz	RMGSNPSZYWEYGF-GFCCVEGCSA-N	-1	1	311.407	1.234	10	30		DDEEMM
CC[C@@H](CC#N)[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1F	ZINC000054178743	183928639	/nfs/dbraw/zinc/92/86/39/183928639.db2.gz	SSTPMXXLGSUNNX-ZETCQYMHSA-N	-1	1	319.289	1.844	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(C)[C@@H](C)C2)cc1	ZINC000074901731	191382544	/nfs/dbraw/zinc/38/25/44/191382544.db2.gz	RMGSNPSZYWEYGF-LBPRGKRZSA-N	-1	1	311.407	1.234	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCN(C)[C@@H](C)C2)cc1	ZINC000074901731	191382547	/nfs/dbraw/zinc/38/25/47/191382547.db2.gz	RMGSNPSZYWEYGF-LBPRGKRZSA-N	-1	1	311.407	1.234	10	30		DDEEMM
N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]	ZINC000225358191	697765358	/nfs/dbraw/zinc/76/53/58/697765358.db2.gz	IYNYAHTUXUPBKN-PSASIEDQSA-N	-1	1	313.310	1.704	10	30		DDEEMM
N#CCS(=O)(=O)Nc1cc(Br)ccc1C(=O)[O-]	ZINC000088471635	185252024	/nfs/dbraw/zinc/25/20/24/185252024.db2.gz	QKYVONUSIKEMAE-UHFFFAOYSA-N	-1	1	319.136	1.413	10	30		DDEEMM
N#CC[N-]S(=O)(=O)c1cc(Br)cnc1Cl	ZINC000041044142	183159546	/nfs/dbraw/zinc/15/95/46/183159546.db2.gz	XHEHDXGLDJMXEB-UHFFFAOYSA-N	-1	1	310.560	1.299	10	30		DDEEMM
O=S(=O)(C[C@@H]1CCCO1)[N-]c1ccccc1C#CCCO	ZINC000063156715	184275173	/nfs/dbraw/zinc/27/51/73/184275173.db2.gz	IHMWPTTWZWEVSE-AWEZNQCLSA-N	-1	1	309.387	1.341	10	30		DDEEMM
CC[C@H](C#N)S(=O)(=O)Nc1ccc(/C=C/C(=O)[O-])cc1F	ZINC000088486612	185253120	/nfs/dbraw/zinc/25/31/20/185253120.db2.gz	UBGBSGJBOJRHKG-DFVUYQKZSA-N	-1	1	312.322	1.967	10	30		DDEEMM
CCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)=C(C)[O-]	ZINC000307321232	354472578	/nfs/dbraw/zinc/47/25/78/354472578.db2.gz	WMXSITJSOPWTTK-GFCCVEGCSA-N	-1	1	300.332	1.221	10	30		DDEEMM
CC(C)NC(=O)CSc1nnc(NN=Cc2ccco2)[n-]1	ZINC000005909928	181295305	/nfs/dbraw/zinc/29/53/05/181295305.db2.gz	CRVILSZFPLJDPW-AWNIVKPZSA-N	-1	1	308.367	1.460	10	30		DDEEMM
C#CCNC(=O)CNc1ccc(-c2nc(C)c(C)c(=O)[n-]2)cn1	ZINC000302725396	410853388	/nfs/dbraw/zinc/85/33/88/410853388.db2.gz	JOMMBDFBMQXCMH-UHFFFAOYSA-N	-1	1	311.345	1.022	10	30		DDEEMM
N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]	ZINC000225358150	697765342	/nfs/dbraw/zinc/76/53/42/697765342.db2.gz	IYNYAHTUXUPBKN-WCBMZHEXSA-N	-1	1	313.310	1.704	10	30		DDEEMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(Cl)cc1	ZINC000253495338	222249948	/nfs/dbraw/zinc/24/99/48/222249948.db2.gz	YLGKIYZMIJGTSA-YTRUQHMWSA-N	-1	1	309.705	1.709	10	30		DDEEMM
CC[C@@H](C#N)S(=O)(=O)Nc1cc(C(=O)[O-])c(F)cc1F	ZINC000088471501	185251977	/nfs/dbraw/zinc/25/19/77/185251977.db2.gz	AHCLMCKIQNXMJW-LURJTMIESA-N	-1	1	304.274	1.707	10	30		DDEEMM
CCC[C@H]([N-]S(=O)(=O)CC1(C#N)CC1)C(=O)OC(C)(C)C	ZINC000166503814	408816063	/nfs/dbraw/zinc/81/60/63/408816063.db2.gz	SGOFKNDWMJDEEA-NSHDSACASA-N	-1	1	316.423	1.720	10	30		DDEEMM
Cc1n[n-]c(=S)n1N=Cc1cc([N+](=O)[O-])cc2c1OCOC2	ZINC000015544416	281764361	/nfs/dbraw/zinc/76/43/61/281764361.db2.gz	CBMMADGETFSCSQ-YIXHJXPBSA-N	-1	1	321.318	1.906	10	30		DDEEMM
CCOC(=O)COc1cccc([N-]S(=O)(=O)[C@@H](C)C#N)c1	ZINC000088477368	185252581	/nfs/dbraw/zinc/25/25/81/185252581.db2.gz	OMVOHIUMDGLNFB-JTQLQIEISA-N	-1	1	312.347	1.282	10	30		DDEEMM
CN(CC(=O)c1ccc([O-])c(O)c1)C(=O)c1ccc(C#N)cc1	ZINC000034645052	352293207	/nfs/dbraw/zinc/29/32/07/352293207.db2.gz	VQZUIXHWKHNCDU-UHFFFAOYSA-N	-1	1	310.309	1.924	10	30		DDEEMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(CCO)cc2)c1	ZINC000040715618	183122629	/nfs/dbraw/zinc/12/26/29/183122629.db2.gz	HSNMMLJJHXYGSG-UHFFFAOYSA-N	-1	1	302.355	1.894	10	30		DDEEMM
C=CCN(CC=C)C(=O)CN1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000262729347	222290861	/nfs/dbraw/zinc/29/08/61/222290861.db2.gz	BHUPOGLVDOWQFO-GHMZBOCLSA-N	-1	1	320.311	1.382	10	30		DDEEMM
N/C(=N\O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000040375961	183057843	/nfs/dbraw/zinc/05/78/43/183057843.db2.gz	LQZQRVHGWRQMQI-UHFFFAOYSA-N	-1	1	309.322	1.721	10	30		DDEEMM
COC(=O)CSc1nnc(NN=Cc2ccccc2F)[n-]1	ZINC000254514722	407466080	/nfs/dbraw/zinc/46/60/80/407466080.db2.gz	WVKAALPOTSCKOM-UHFFFAOYSA-N	-1	1	309.326	1.655	10	30		DDEEMM
O=S(=O)(C[C@H]1CCCO1)[N-]c1ccc(C#CCO)cc1F	ZINC000063156700	184275141	/nfs/dbraw/zinc/27/51/41/184275141.db2.gz	CBHWUWGSJUCSAE-GFCCVEGCSA-N	-1	1	313.350	1.090	10	30		DDEEMM
Cc1cc(=O)[n-]c(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)n1	ZINC000012602422	280301090	/nfs/dbraw/zinc/30/10/90/280301090.db2.gz	ZZUULYGIQPWWJA-LHHJGKSTSA-N	-1	1	317.261	1.161	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCC2CCOCC2)cc1	ZINC000074904838	191384119	/nfs/dbraw/zinc/38/41/19/191384119.db2.gz	ONKHBFLQFWLEPE-UHFFFAOYSA-N	-1	1	312.391	1.614	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])NCC2CCOCC2)cc1	ZINC000074904838	191384122	/nfs/dbraw/zinc/38/41/22/191384122.db2.gz	ONKHBFLQFWLEPE-UHFFFAOYSA-N	-1	1	312.391	1.614	10	30		DDEEMM
C=C(Br)C[C@]1(C(C)C)C(=O)[N-]C(=O)N(C)C1=O	ZINC000004213943	181085257	/nfs/dbraw/zinc/08/52/57/181085257.db2.gz	WGMASVSHOSNKMF-NSHDSACASA-N	-1	1	303.156	1.636	10	30	in-vitro	DDEEMM
Cc1cc(=O)[n-]c(SCc2ccc(F)cc2C#CCO)n1	ZINC000049623004	183748768	/nfs/dbraw/zinc/74/87/68/183748768.db2.gz	SLDUAZOIUUOONH-UHFFFAOYSA-N	-1	1	304.346	1.854	10	30		DDEEMM
N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]	ZINC000225358113	697765349	/nfs/dbraw/zinc/76/53/49/697765349.db2.gz	IYNYAHTUXUPBKN-SCZZXKLOSA-N	-1	1	313.310	1.704	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2[C@@H](C)COC[C@@H]2C)cc1	ZINC000040634865	183112230	/nfs/dbraw/zinc/11/22/30/183112230.db2.gz	QFOJBQQTXFARAL-RYUDHWBXSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2[C@@H](C)COC[C@@H]2C)cc1	ZINC000040634865	183112232	/nfs/dbraw/zinc/11/22/32/183112232.db2.gz	QFOJBQQTXFARAL-RYUDHWBXSA-N	-1	1	312.391	1.707	10	30		DDEEMM
C=CCN1C(=O)/C(=C/c2ccc(OCC)cc2)C(=O)[N-]C1=S	ZINC000000444904	406648342	/nfs/dbraw/zinc/64/83/42/406648342.db2.gz	POTWEPHCADPIBH-JLHYYAGUSA-N	-1	1	316.382	1.898	10	30		DDEEMM
CN(C)S(=O)(=O)[N-]c1ccc(Br)cc1C#N	ZINC000132547024	162040456	/nfs/dbraw/zinc/04/04/56/162040456.db2.gz	ARJUUGPNWOYKMZ-UHFFFAOYSA-N	-1	1	304.169	1.539	10	30		DDEEMM
N#Cc1cc(C(=O)N2CCC[C@H]2c2nn[n-]n2)ccc1Cl	ZINC000900391162	709571221	/nfs/dbraw/zinc/57/12/21/709571221.db2.gz	GZBGAENWGCXQDK-NSHDSACASA-N	-1	1	302.725	1.702	10	30		DDEEMM
Cc1ccc(N)cc1-c1ccc(S(=O)(=O)[N-]C(N)=O)cc1	ZINC000071709173	191010617	/nfs/dbraw/zinc/01/06/17/191010617.db2.gz	MZCMOYUKOYJRHP-UHFFFAOYSA-N	-1	1	305.359	1.806	10	30		DDEEMM
Cc1ccc(N)cc1-c1ccc(S(=O)(=O)N=C(N)[O-])cc1	ZINC000071709173	191010621	/nfs/dbraw/zinc/01/06/21/191010621.db2.gz	MZCMOYUKOYJRHP-UHFFFAOYSA-N	-1	1	305.359	1.806	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2[C@H](C)COC[C@H]2C)cc1	ZINC000040634867	183112450	/nfs/dbraw/zinc/11/24/50/183112450.db2.gz	QFOJBQQTXFARAL-VXGBXAGGSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2[C@H](C)COC[C@H]2C)cc1	ZINC000040634867	183112452	/nfs/dbraw/zinc/11/24/52/183112452.db2.gz	QFOJBQQTXFARAL-VXGBXAGGSA-N	-1	1	312.391	1.707	10	30		DDEEMM
N#Cc1ccc(C(=O)N2CC[C@@H](Oc3cccnc3)C2)cc1[O-]	ZINC000188671205	407968645	/nfs/dbraw/zinc/96/86/45/407968645.db2.gz	CUKLCQCRAZMATN-OAHLLOKOSA-N	-1	1	309.325	1.952	10	30		DDEEMM
Cc1n[nH]c(C)c1CNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000074904356	191383535	/nfs/dbraw/zinc/38/35/35/191383535.db2.gz	TWSNAPQZQYHRLQ-UHFFFAOYSA-N	-1	1	322.390	1.727	10	30		DDEEMM
Cc1n[nH]c(C)c1CNC([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000074904356	191383536	/nfs/dbraw/zinc/38/35/36/191383536.db2.gz	TWSNAPQZQYHRLQ-UHFFFAOYSA-N	-1	1	322.390	1.727	10	30		DDEEMM
N#Cc1ccc(C(=O)N2CCO[C@@H](c3nccs3)C2)cc1[O-]	ZINC000188473756	222014948	/nfs/dbraw/zinc/01/49/48/222014948.db2.gz	CSRSBXZWMUCJQM-CYBMUJFWSA-N	-1	1	315.354	1.934	10	30		DDEEMM
C=C(C)Cn1c2c(c(=O)[n-]c1=S)[C@@](O)(C(F)(F)F)C(=O)N2	ZINC000020161383	275418684	/nfs/dbraw/zinc/41/86/84/275418684.db2.gz	GKEQDMYJUMXQGY-JTQLQIEISA-N	-1	1	321.280	1.184	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(/C(N)=N/O)cc2)cc1	ZINC000032917300	525598616	/nfs/dbraw/zinc/59/86/16/525598616.db2.gz	QFLWOJCOCKYNSV-UHFFFAOYSA-N	-1	1	305.359	1.890	10	30		DDEEMM
NC(=O)[N-]S(=O)(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000071709160	191010881	/nfs/dbraw/zinc/01/08/81/191010881.db2.gz	MUQVZPBOPAPYFG-UHFFFAOYSA-N	-1	1	321.314	1.823	10	30		DDEEMM
NC([O-])=NS(=O)(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000071709160	191010883	/nfs/dbraw/zinc/01/08/83/191010883.db2.gz	MUQVZPBOPAPYFG-UHFFFAOYSA-N	-1	1	321.314	1.823	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCO[C@@H](C)[C@H]2C)cc1	ZINC000074903970	191383771	/nfs/dbraw/zinc/38/37/71/191383771.db2.gz	LIBNNEUHDMTSFA-NEPJUHHUSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCO[C@@H](C)[C@H]2C)cc1	ZINC000074903970	191383775	/nfs/dbraw/zinc/38/37/75/191383775.db2.gz	LIBNNEUHDMTSFA-NEPJUHHUSA-N	-1	1	312.391	1.707	10	30		DDEEMM
N#CC1c2ccc3ccccc3c2C(=O)N1CC(=O)NCC(=O)[O-]	ZINC000071679972	191005645	/nfs/dbraw/zinc/00/56/45/191005645.db2.gz	OOMMNUIJECYGEK-CYBMUJFWSA-N	-1	1	323.308	1.061	10	30		DDEEMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc1	ZINC000074945964	191394027	/nfs/dbraw/zinc/39/40/27/191394027.db2.gz	XZLWBPPOJOJVQI-UHFFFAOYSA-N	-1	1	315.310	1.794	10	30		DDEEMM
CC(=NO)c1csc([N-]S(=O)(=O)c2c[nH]nc2C)n1	ZINC000080873409	192197013	/nfs/dbraw/zinc/19/70/13/192197013.db2.gz	VHAFXVZQYPYKNW-ACAGNQJTSA-N	-1	1	301.353	1.174	10	30		DDEEMM
N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]	ZINC000225358083	697765174	/nfs/dbraw/zinc/76/51/74/697765174.db2.gz	IYNYAHTUXUPBKN-WPRPVWTQSA-N	-1	1	313.310	1.704	10	30		DDEEMM
CC[C@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)c(F)c1	ZINC000088485502	185253042	/nfs/dbraw/zinc/25/30/42/185253042.db2.gz	HWWKLNZFDUJIRC-CYBMUJFWSA-N	-1	1	310.350	1.603	10	30		DDEEMM
C=CCNCC(=O)Nc1c(Br)cccc1C(=O)[O-]	ZINC000092475819	185321140	/nfs/dbraw/zinc/32/11/40/185321140.db2.gz	WEIIBAMPABTCSS-UHFFFAOYSA-N	-1	1	313.151	1.861	10	30		DDEEMM
COc1cccc(CNC(=O)c2cc(/C=N/[O-])nc(C)n2)c1	ZINC000144097379	354152089	/nfs/dbraw/zinc/15/20/89/354152089.db2.gz	RYWBVKXSNWREMG-RQZCQDPDSA-N	-1	1	300.318	1.532	10	30		DDEEMM
O=S(=O)(C[C@H]1CCCO1)[N-]c1ccc(F)cc1C#CCO	ZINC000063156710	184275050	/nfs/dbraw/zinc/27/50/50/184275050.db2.gz	JITFVTAUWIDTAF-CYBMUJFWSA-N	-1	1	313.350	1.090	10	30		DDEEMM
O=S(=O)([N-]c1ccc(C#CCO)c(F)c1)c1ccccc1	ZINC000088083174	185239016	/nfs/dbraw/zinc/23/90/16/185239016.db2.gz	BMKNRRKLGALVBI-UHFFFAOYSA-N	-1	1	305.330	1.970	10	30		DDEEMM
COc1ccc(CNC(=O)c2cc(/C=N/[O-])nc(C)n2)cc1	ZINC000144012646	354152379	/nfs/dbraw/zinc/15/23/79/354152379.db2.gz	RNKSJKUJSZGIBT-RQZCQDPDSA-N	-1	1	300.318	1.532	10	30		DDEEMM
N#CCCCS(=O)(=O)[N-]C(=O)c1cn[nH]c1-c1ccsc1	ZINC000187484280	697545369	/nfs/dbraw/zinc/54/53/69/697545369.db2.gz	WXJHZMGLARYNLM-UHFFFAOYSA-N	-1	1	324.387	1.502	10	30		DDEEMM
N#C[C@H]1c2cccc(C(F)(F)F)c2C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681174	191007663	/nfs/dbraw/zinc/00/76/63/191007663.db2.gz	HJQJCULYDASQIP-DTWKUNHWSA-N	-1	1	314.219	1.171	10	30		DDEEMM
N#Cc1ccccc1NC(=O)CSc1nc(O)cc(=O)[n-]1	ZINC000009191458	406804541	/nfs/dbraw/zinc/80/45/41/406804541.db2.gz	CNPLIKZJMJEJQQ-UHFFFAOYSA-N	-1	1	302.315	1.490	10	30		DDEEMM
N#Cc1ccc(I)c(O)c1CC(=O)[O-]	ZINC000306857538	409777950	/nfs/dbraw/zinc/77/79/50/409777950.db2.gz	ZYPLCFFFXOUWAZ-UHFFFAOYSA-N	-1	1	303.055	1.496	10	30		DDEEMM
Nc1cc(=O)[n-]c(SCc2sccc2C#CCCO)n1	ZINC000043683425	183379936	/nfs/dbraw/zinc/37/99/36/183379936.db2.gz	XKCBMOUSWNFTGI-UHFFFAOYSA-N	-1	1	307.400	1.440	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2[C@H](C)COC[C@@H]2C)cc1	ZINC000040634863	183112617	/nfs/dbraw/zinc/11/26/17/183112617.db2.gz	QFOJBQQTXFARAL-TXEJJXNPSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2[C@H](C)COC[C@@H]2C)cc1	ZINC000040634863	183112619	/nfs/dbraw/zinc/11/26/19/183112619.db2.gz	QFOJBQQTXFARAL-TXEJJXNPSA-N	-1	1	312.391	1.707	10	30		DDEEMM
N#Cc1ccc(C(=O)N2CCCN(c3cccnn3)CC2)cc1[O-]	ZINC000188452563	222014527	/nfs/dbraw/zinc/01/45/27/222014527.db2.gz	TWLXNZNNMQJPPE-UHFFFAOYSA-N	-1	1	323.356	1.406	10	30		DDEEMM
COc1ccc(C(C)=NNc2nc(C)cc(=O)[n-]2)cc1OC	ZINC000026508531	523364430	/nfs/dbraw/zinc/36/44/30/523364430.db2.gz	GRWGBBRWKMEZOH-ZDLGFXPLSA-N	-1	1	302.334	1.932	10	30		DDEEMM
Cc1nc(/C=N/[O-])cc(C(=O)NCc2ccc(F)c(F)c2)n1	ZINC000142702828	354145845	/nfs/dbraw/zinc/14/58/45/354145845.db2.gz	XUNXFTVETBDRPC-CNHKJKLMSA-N	-1	1	306.272	1.801	10	30		DDEEMM
C/C(=N/O)c1csc([N-]S(=O)(=O)C[C@@H]2CCCO2)n1	ZINC000080873461	192197153	/nfs/dbraw/zinc/19/71/53/192197153.db2.gz	JMPRAFKTMVULFR-VQLBTBKJSA-N	-1	1	305.381	1.262	10	30		DDEEMM
C=CCNCC(=O)Nc1ccc(C(=O)[O-])cc1Br	ZINC000092476069	185321163	/nfs/dbraw/zinc/32/11/63/185321163.db2.gz	UIZIBLKSWQNBGJ-UHFFFAOYSA-N	-1	1	313.151	1.861	10	30		DDEEMM
COC(=O)[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccccc1	ZINC000188462805	222014541	/nfs/dbraw/zinc/01/45/41/222014541.db2.gz	XEHCOLQZWMYCBX-HNNXBMFYSA-N	-1	1	310.309	1.908	10	30		DDEEMM
N#Cc1ccc(NS(=O)(=O)c2cnc(=NN)[n-]c2)cc1Cl	ZINC000041071229	183162486	/nfs/dbraw/zinc/16/24/86/183162486.db2.gz	OQEGEZVRAPOBNP-UHFFFAOYSA-N	-1	1	324.753	1.088	10	30		DDEEMM
N#CCS(=O)(=O)[N-]c1cccc(I)c1	ZINC000044509624	407025125	/nfs/dbraw/zinc/02/51/25/407025125.db2.gz	QAKADWYIEFXGDR-UHFFFAOYSA-N	-1	1	322.127	1.556	10	30		DDEEMM
N#C[C@@H]1c2cc(C(F)(F)F)ccc2C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071680971	191006358	/nfs/dbraw/zinc/00/63/58/191006358.db2.gz	MTAIPWWSXFTPQZ-NXEZZACHSA-N	-1	1	314.219	1.171	10	30		DDEEMM
N#Cc1ccc(C(F)(F)F)nc1Sc1nc(N)cc(=O)[n-]1	ZINC000094336957	193360940	/nfs/dbraw/zinc/36/09/40/193360940.db2.gz	RBDLZXJRPYNLBT-UHFFFAOYSA-N	-1	1	313.264	1.789	10	30		DDEEMM
Cc1nc(NN=Cc2ccccc2Cl)[n-]c(=O)c1CCO	ZINC000017223688	182080476	/nfs/dbraw/zinc/08/04/76/182080476.db2.gz	IHEPRAUXXBYCPG-PXNMLYILSA-N	-1	1	306.753	1.713	10	30		DDEEMM
O=S(=O)([N-]c1cc(C#CCO)ccc1Cl)c1cn[nH]c1	ZINC000061691836	184182716	/nfs/dbraw/zinc/18/27/16/184182716.db2.gz	YTDKGGBRRYFSIE-UHFFFAOYSA-N	-1	1	311.750	1.208	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2C[C@@H](C)OC[C@H]2C)cc1	ZINC000074903926	191383904	/nfs/dbraw/zinc/38/39/04/191383904.db2.gz	BGTJJVMWVDLTJK-VXGBXAGGSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2C[C@@H](C)OC[C@H]2C)cc1	ZINC000074903926	191383907	/nfs/dbraw/zinc/38/39/07/191383907.db2.gz	BGTJJVMWVDLTJK-VXGBXAGGSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(=O)n(C)c2)cc1	ZINC000074903645	191384047	/nfs/dbraw/zinc/38/40/47/191384047.db2.gz	OCSMQIYOHXODGW-UHFFFAOYSA-N	-1	1	321.358	1.409	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(=O)n(C)c2)cc1	ZINC000074903645	191384049	/nfs/dbraw/zinc/38/40/49/191384049.db2.gz	OCSMQIYOHXODGW-UHFFFAOYSA-N	-1	1	321.358	1.409	10	30		DDEEMM
COC(=O)c1cc(C#N)c(I)cc1[O-]	ZINC000306608297	409775940	/nfs/dbraw/zinc/77/59/40/409775940.db2.gz	VORSGFZBFBMKMH-UHFFFAOYSA-N	-1	1	303.055	1.655	10	30		DDEEMM
COc1ccc(C#CCO)c(CSc2nccc(=O)[n-]2)c1	ZINC000087788869	185232167	/nfs/dbraw/zinc/23/21/67/185232167.db2.gz	BNHOXYGFWKGPRK-UHFFFAOYSA-N	-1	1	302.355	1.415	10	30		DDEEMM
N#C[C@@]1([N-]S(=O)(=O)c2cnc(Cl)s2)CCSC1	ZINC000040691411	183118535	/nfs/dbraw/zinc/11/85/35/183118535.db2.gz	CHJSQHABZSUMHK-QMMMGPOBSA-N	-1	1	309.825	1.474	10	30		DDEEMM
C=C(C)Cn1c2c(c(=O)[n-]c1=S)[C@](O)(C(F)(F)F)C(=O)N2	ZINC000020161381	276867463	/nfs/dbraw/zinc/86/74/63/276867463.db2.gz	GKEQDMYJUMXQGY-SNVBAGLBSA-N	-1	1	321.280	1.184	10	30		DDEEMM
C/C(=N/O)c1csc([N-]S(=O)(=O)C[C@H]2CCCO2)n1	ZINC000080873467	192196437	/nfs/dbraw/zinc/19/64/37/192196437.db2.gz	JMPRAFKTMVULFR-HLPMDPMVSA-N	-1	1	305.381	1.262	10	30		DDEEMM
N/C(=N/O)c1ccc(Cl)cc1[N-]S(=O)(=O)CC1CC1	ZINC000086498155	192576160	/nfs/dbraw/zinc/57/61/60/192576160.db2.gz	VGGGBCRVALQTQF-UHFFFAOYSA-N	-1	1	303.771	1.586	10	30		DDEEMM
Nc1cc(=O)[n-]c(SCc2cc(F)cc(C#CCO)c2)n1	ZINC000093982734	193334413	/nfs/dbraw/zinc/33/44/13/193334413.db2.gz	NHQJYIPKQGZBLP-UHFFFAOYSA-N	-1	1	305.334	1.127	10	30		DDEEMM
N#Cc1ccc(C(=O)N2CCO[C@H](c3nccs3)C2)cc1[O-]	ZINC000188473732	222014604	/nfs/dbraw/zinc/01/46/04/222014604.db2.gz	CSRSBXZWMUCJQM-ZDUSSCGKSA-N	-1	1	315.354	1.934	10	30		DDEEMM
CC(=NNc1nnc(SCC(N)=O)[n-]1)c1ccc(F)cc1	ZINC000006212664	181320023	/nfs/dbraw/zinc/32/00/23/181320023.db2.gz	FIDVKKYKXSYVCE-APSNUPSMSA-N	-1	1	308.342	1.357	10	30		DDEEMM
CSCCCOc1cccc([N-]S(N)(=O)=O)c1C#N	ZINC000114235300	353979209	/nfs/dbraw/zinc/97/92/09/353979209.db2.gz	JDAFAGWLVRQHFN-UHFFFAOYSA-N	-1	1	301.393	1.306	10	30		DDEEMM
N#C[C@H]1CNCCN1C(=O)c1ccc(Br)cc1[O-]	ZINC000091749859	193100938	/nfs/dbraw/zinc/10/09/38/193100938.db2.gz	AFTCVXGDBYJZJN-VIFPVBQESA-N	-1	1	310.151	1.092	10	30		DDEEMM
C=CCNCC(=O)Nc1cc(Br)ccc1C(=O)[O-]	ZINC000092475325	185321103	/nfs/dbraw/zinc/32/11/03/185321103.db2.gz	JEOSWGWFWJMJEM-UHFFFAOYSA-N	-1	1	313.151	1.861	10	30		DDEEMM
N#Cc1cc(C(=O)N2CCC[C@@H]2c2nn[n-]n2)ccc1Cl	ZINC000900391161	709571524	/nfs/dbraw/zinc/57/15/24/709571524.db2.gz	GZBGAENWGCXQDK-LLVKDONJSA-N	-1	1	302.725	1.702	10	30		DDEEMM
N#Cc1ccc(O)c(CC(=O)[O-])c1I	ZINC000306605605	409775932	/nfs/dbraw/zinc/77/59/32/409775932.db2.gz	PYHQSWGHRHBFIW-UHFFFAOYSA-N	-1	1	303.055	1.496	10	30		DDEEMM
C=CC[C@H](NS(=O)(=O)c1c(F)cc(F)cc1F)C(=O)[O-]	ZINC000159607114	539218857	/nfs/dbraw/zinc/21/88/57/539218857.db2.gz	FBAAZAQDBYVXBO-VIFPVBQESA-N	-1	1	309.265	1.412	10	30		DDEEMM
N#Cc1ccc([N-]S(=O)(=O)c2cnc(NN)c(Cl)c2)cc1	ZINC000081669870	192309096	/nfs/dbraw/zinc/30/90/96/192309096.db2.gz	MYIYBLCBDBBDLT-UHFFFAOYSA-N	-1	1	323.765	1.693	10	30		DDEEMM
N#C[C@H]1c2cc(C(F)(F)F)ccc2C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071680970	191006378	/nfs/dbraw/zinc/00/63/78/191006378.db2.gz	MTAIPWWSXFTPQZ-VHSXEESVSA-N	-1	1	314.219	1.171	10	30		DDEEMM
CC[C@H](C#N)S(=O)(=O)Nc1cc(C(=O)[O-])c(F)cc1F	ZINC000088471502	185252012	/nfs/dbraw/zinc/25/20/12/185252012.db2.gz	AHCLMCKIQNXMJW-ZCFIWIBFSA-N	-1	1	304.274	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(C3CC3)CC2)cc1	ZINC000074901875	191382913	/nfs/dbraw/zinc/38/29/13/191382913.db2.gz	XNPYIVHDASDCOI-UHFFFAOYSA-N	-1	1	323.418	1.378	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCN(C3CC3)CC2)cc1	ZINC000074901875	191382916	/nfs/dbraw/zinc/38/29/16/191382916.db2.gz	XNPYIVHDASDCOI-UHFFFAOYSA-N	-1	1	323.418	1.378	10	30		DDEEMM
COc1ccc(N)c([N-]S(=O)(=O)c2ccc(C#N)cc2)c1	ZINC000063212916	184278574	/nfs/dbraw/zinc/27/85/74/184278574.db2.gz	JCRYCVYJDZFMNT-UHFFFAOYSA-N	-1	1	303.343	1.950	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2cscn2)cc1	ZINC000074902982	191383710	/nfs/dbraw/zinc/38/37/10/191383710.db2.gz	LTFUIOLIYWEKNN-UHFFFAOYSA-N	-1	1	311.388	1.844	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2cscn2)cc1	ZINC000074902982	191383713	/nfs/dbraw/zinc/38/37/13/191383713.db2.gz	LTFUIOLIYWEKNN-UHFFFAOYSA-N	-1	1	311.388	1.844	10	30		DDEEMM
N#CCS(=O)(=O)Nc1c(Cl)cc(Cl)cc1C(=O)[O-]	ZINC000088469071	185251907	/nfs/dbraw/zinc/25/19/07/185251907.db2.gz	FHPHMSHYFMIFRH-UHFFFAOYSA-N	-1	1	309.130	1.957	10	30		DDEEMM
NC(=O)[N-]S(=O)(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1	ZINC000071709161	191010516	/nfs/dbraw/zinc/01/05/16/191010516.db2.gz	BCSLHPYQFYFNAN-UHFFFAOYSA-N	-1	1	321.314	1.823	10	30		DDEEMM
NC([O-])=NS(=O)(=O)c1ccc(-c2ccccc2[N+](=O)[O-])cc1	ZINC000071709161	191010519	/nfs/dbraw/zinc/01/05/19/191010519.db2.gz	BCSLHPYQFYFNAN-UHFFFAOYSA-N	-1	1	321.314	1.823	10	30		DDEEMM
N#Cc1ccc(C(=O)N2CCC(Nc3cccnn3)CC2)cc1[O-]	ZINC000188452825	222015039	/nfs/dbraw/zinc/01/50/39/222015039.db2.gz	NMMHRICMJFLVIB-UHFFFAOYSA-N	-1	1	323.356	1.771	10	30		DDEEMM
CC(=O)C1C(=O)C(=O)N(CC(=O)[O-])[C@H]1c1ccc(Cl)cc1	ZINC000253495337	222249829	/nfs/dbraw/zinc/24/98/29/222249829.db2.gz	YLGKIYZMIJGTSA-VNKGSWCUSA-N	-1	1	309.705	1.709	10	30		DDEEMM
CC[C@@H](C#N)S(=O)(=O)Nc1ccc(/C=C/C(=O)[O-])cc1F	ZINC000088486611	185253040	/nfs/dbraw/zinc/25/30/40/185253040.db2.gz	UBGBSGJBOJRHKG-RWCYGVJQSA-N	-1	1	312.322	1.967	10	30		DDEEMM
N#C[C@@H]1c2cc(C(F)(F)F)ccc2C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071680969	191007604	/nfs/dbraw/zinc/00/76/04/191007604.db2.gz	MTAIPWWSXFTPQZ-ZJUUUORDSA-N	-1	1	314.219	1.171	10	30		DDEEMM
N#Cc1ccc([N-]S(=O)(=O)c2cnc(N)c(Cl)c2)cc1	ZINC000081680694	192312897	/nfs/dbraw/zinc/31/28/97/192312897.db2.gz	QAJASKQEMVYIPW-UHFFFAOYSA-N	-1	1	308.750	1.990	10	30		DDEEMM
Nc1cc(=O)[n-]c(SCc2ccccc2C#CCCO)n1	ZINC000049623805	183748759	/nfs/dbraw/zinc/74/87/59/183748759.db2.gz	LYUNITXLJAUAPL-UHFFFAOYSA-N	-1	1	301.371	1.378	10	30		DDEEMM
O=S(=O)(C[C@H]1CCCO1)[N-]c1ccccc1C#CCCO	ZINC000063156716	184275332	/nfs/dbraw/zinc/27/53/32/184275332.db2.gz	IHMWPTTWZWEVSE-CQSZACIVSA-N	-1	1	309.387	1.341	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc[nH]c2=O)cc1	ZINC000074903831	191383414	/nfs/dbraw/zinc/38/34/14/191383414.db2.gz	VDDCTCLNZPHUOI-UHFFFAOYSA-N	-1	1	307.331	1.398	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc[nH]c2=O)cc1	ZINC000074903831	191383416	/nfs/dbraw/zinc/38/34/16/191383416.db2.gz	VDDCTCLNZPHUOI-UHFFFAOYSA-N	-1	1	307.331	1.398	10	30		DDEEMM
N#Cc1ccc(CC(=O)[O-])c(O)c1I	ZINC000306609124	409776073	/nfs/dbraw/zinc/77/60/73/409776073.db2.gz	XQOAHZFOHBXDFO-UHFFFAOYSA-N	-1	1	303.055	1.496	10	30		DDEEMM
Cc1nc(/C=N/[O-])cc(C(=O)NCc2ccc3c(c2)CCO3)n1	ZINC000144098027	354152258	/nfs/dbraw/zinc/15/22/58/354152258.db2.gz	NQNDYEOFJVXKGM-GIJQJNRQSA-N	-1	1	312.329	1.458	10	30		DDEEMM
Cc1[n-]c(=O)c(C#N)c(C)c1CN1C(=O)c2ccccc2C1=O	ZINC000020293816	182202963	/nfs/dbraw/zinc/20/29/63/182202963.db2.gz	OAORHJWXSVGUNK-UHFFFAOYSA-N	-1	1	307.309	1.660	10	30		DDEEMM
C=CCNCC(=O)Nc1ccc(Br)cc1C(=O)[O-]	ZINC000092475663	185321109	/nfs/dbraw/zinc/32/11/09/185321109.db2.gz	FHJPLXFHIYPBAS-UHFFFAOYSA-N	-1	1	313.151	1.861	10	30		DDEEMM
CC(C)(C#N)CCS(=O)(=O)c1nnc(-c2ccccn2)[n-]1	ZINC000225684807	222205637	/nfs/dbraw/zinc/20/56/37/222205637.db2.gz	DBKVMVVWGYLPIW-UHFFFAOYSA-N	-1	1	305.363	1.580	10	30		DDEEMM
CC(C)(C#N)CCS(=O)(=O)c1n[n-]c(-c2ccccn2)n1	ZINC000225684807	222205640	/nfs/dbraw/zinc/20/56/40/222205640.db2.gz	DBKVMVVWGYLPIW-UHFFFAOYSA-N	-1	1	305.363	1.580	10	30		DDEEMM
C[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCCO)ccc1Cl	ZINC000088485388	185253122	/nfs/dbraw/zinc/25/31/22/185253122.db2.gz	FEIZELDBALIFJC-JTQLQIEISA-N	-1	1	312.778	1.728	10	30		DDEEMM
Cc1sc(NC(=O)CN(C)CCCC(=O)[O-])c(C#N)c1C	ZINC000042717880	183302030	/nfs/dbraw/zinc/30/20/30/183302030.db2.gz	CHFNVKRXBAVMPJ-UHFFFAOYSA-N	-1	1	309.391	1.972	10	30		DDEEMM
CC(C)(C)c1ccc2c(c1)C(C#N)N([C@@H](CO)C(=O)[O-])C2=O	ZINC000071680295	191006149	/nfs/dbraw/zinc/00/61/49/191006149.db2.gz	LWVIKIJOPIUTSQ-OLZOCXBDSA-N	-1	1	302.330	1.450	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCO[C@H](C)[C@H]2C)cc1	ZINC000074903969	191383926	/nfs/dbraw/zinc/38/39/26/191383926.db2.gz	LIBNNEUHDMTSFA-VXGBXAGGSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCO[C@H](C)[C@H]2C)cc1	ZINC000074903969	191383929	/nfs/dbraw/zinc/38/39/29/191383929.db2.gz	LIBNNEUHDMTSFA-VXGBXAGGSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N(C)C[C@@H]2CCCO2)cc1	ZINC000074904563	191384218	/nfs/dbraw/zinc/38/42/18/191384218.db2.gz	BUGCSBLWMYMZGC-LBPRGKRZSA-N	-1	1	312.391	1.709	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N(C)C[C@@H]2CCCO2)cc1	ZINC000074904563	191384221	/nfs/dbraw/zinc/38/42/21/191384221.db2.gz	BUGCSBLWMYMZGC-LBPRGKRZSA-N	-1	1	312.391	1.709	10	30		DDEEMM
N#Cc1ccc(C(=O)N2CC[C@H](Oc3cccnc3)C2)cc1[O-]	ZINC000188671231	407970102	/nfs/dbraw/zinc/97/01/02/407970102.db2.gz	CUKLCQCRAZMATN-HNNXBMFYSA-N	-1	1	309.325	1.952	10	30		DDEEMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2N)cc1	ZINC000096601478	185384348	/nfs/dbraw/zinc/38/43/48/185384348.db2.gz	FYODXWPKHHDGQF-UHFFFAOYSA-N	-1	1	303.343	1.950	10	30		DDEEMM
N#CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1C(=O)[O-]	ZINC000093432338	193250100	/nfs/dbraw/zinc/25/01/00/193250100.db2.gz	MGNGMSBXLXUSCK-UHFFFAOYSA-N	-1	1	308.237	1.669	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCn3ccnc3C2)cc1	ZINC000074902457	191384419	/nfs/dbraw/zinc/38/44/19/191384419.db2.gz	XBDHBZSVCHLBKJ-UHFFFAOYSA-N	-1	1	320.374	1.310	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCn3ccnc3C2)cc1	ZINC000074902457	191384421	/nfs/dbraw/zinc/38/44/21/191384421.db2.gz	XBDHBZSVCHLBKJ-UHFFFAOYSA-N	-1	1	320.374	1.310	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(C)C[C@@H]2C)cc1	ZINC000074901760	191382612	/nfs/dbraw/zinc/38/26/12/191382612.db2.gz	NLYLDCFFDLBNCN-LBPRGKRZSA-N	-1	1	311.407	1.234	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCN(C)C[C@@H]2C)cc1	ZINC000074901760	191382615	/nfs/dbraw/zinc/38/26/15/191382615.db2.gz	NLYLDCFFDLBNCN-LBPRGKRZSA-N	-1	1	311.407	1.234	10	30		DDEEMM
N#C[C@@H]1c2cccc(C(F)(F)F)c2C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681166	191007448	/nfs/dbraw/zinc/00/74/48/191007448.db2.gz	HJQJCULYDASQIP-BDAKNGLRSA-N	-1	1	314.219	1.171	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(=O)[nH]c2)cc1	ZINC000074903638	191383383	/nfs/dbraw/zinc/38/33/83/191383383.db2.gz	AYYMNKVNGUNICY-UHFFFAOYSA-N	-1	1	307.331	1.398	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(=O)[nH]c2)cc1	ZINC000074903638	191383386	/nfs/dbraw/zinc/38/33/86/191383386.db2.gz	AYYMNKVNGUNICY-UHFFFAOYSA-N	-1	1	307.331	1.398	10	30		DDEEMM
N#C[C@]1([N-]S(=O)(=O)c2cnc(Cl)s2)CCSC1	ZINC000040691413	183118450	/nfs/dbraw/zinc/11/84/50/183118450.db2.gz	CHJSQHABZSUMHK-MRVPVSSYSA-N	-1	1	309.825	1.474	10	30		DDEEMM
Ic1cccc(CN=Nc2nn[n-]n2)c1	ZINC000250102927	698398984	/nfs/dbraw/zinc/39/89/84/698398984.db2.gz	BCRNLDZFNNOAFQ-UHFFFAOYSA-N	-1	1	314.090	1.250	10	30		DDEEMM
Cc1cnccc1[N-]S(=O)(=O)c1ccccc1C#CCO	ZINC000111044203	194385966	/nfs/dbraw/zinc/38/59/66/194385966.db2.gz	OXGQKXXMDHYRKK-UHFFFAOYSA-N	-1	1	302.355	1.535	10	30		DDEEMM
N#Cc1c(=O)[n-]c2c(c1C(F)(F)F)CC1(CC2)OCCO1	ZINC000043464277	303177909	/nfs/dbraw/zinc/17/79/09/303177909.db2.gz	XZIIGGJXCIBSQX-UHFFFAOYSA-N	-1	1	300.236	1.909	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2C[C@H](C)OC[C@H]2C)cc1	ZINC000074903925	191384410	/nfs/dbraw/zinc/38/44/10/191384410.db2.gz	BGTJJVMWVDLTJK-NEPJUHHUSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2C[C@H](C)OC[C@H]2C)cc1	ZINC000074903925	191384411	/nfs/dbraw/zinc/38/44/11/191384411.db2.gz	BGTJJVMWVDLTJK-NEPJUHHUSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1nc(Cl)sc1S(=O)(=O)[N-][C@]1(C#N)CCSC1	ZINC000040691386	183118781	/nfs/dbraw/zinc/11/87/81/183118781.db2.gz	TVIFDEJXEWJYFH-VIFPVBQESA-N	-1	1	323.852	1.783	10	30		DDEEMM
Cc1ccccc1S(=O)(=O)Nc1cccc(C#CC[NH3+])n1	ZINC000088716545	185263223	/nfs/dbraw/zinc/26/32/23/185263223.db2.gz	YMIBGLCDMLJLPX-UHFFFAOYSA-N	-1	1	301.371	1.501	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCO[C@@H](C)[C@@H]2C)cc1	ZINC000074903968	191384013	/nfs/dbraw/zinc/38/40/13/191384013.db2.gz	LIBNNEUHDMTSFA-RYUDHWBXSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCO[C@@H](C)[C@@H]2C)cc1	ZINC000074903968	191384015	/nfs/dbraw/zinc/38/40/15/191384015.db2.gz	LIBNNEUHDMTSFA-RYUDHWBXSA-N	-1	1	312.391	1.707	10	30		DDEEMM
N#CCS(=O)(=O)[N-]c1ccc(I)cc1	ZINC000044509623	407025425	/nfs/dbraw/zinc/02/54/25/407025425.db2.gz	JVUOHZKBDNVPRC-UHFFFAOYSA-N	-1	1	322.127	1.556	10	30		DDEEMM
COc1ccc(N)c([N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000063212917	184278497	/nfs/dbraw/zinc/27/84/97/184278497.db2.gz	RSWDRFDWWPEVAT-UHFFFAOYSA-N	-1	1	303.343	1.950	10	30		DDEEMM
O=C1c2n[n+]([O-])n(Cc3ccccc3)c2C(=N[O-])c2ccccc21	ZINC000575133895	422267692	/nfs/dbraw/zinc/26/76/92/422267692.db2.gz	NOADJDDXOBBUMI-UHFFFAOYSA-O	-1	1	321.316	1.550	10	30		DDEEMM
CC[C@@H](C#N)S(=O)(=O)[N-]c1ccc(C#CCCO)c(F)c1	ZINC000088485501	185253084	/nfs/dbraw/zinc/25/30/84/185253084.db2.gz	HWWKLNZFDUJIRC-ZDUSSCGKSA-N	-1	1	310.350	1.603	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCc3nc[nH]c3C2)cc1	ZINC000074902464	191384162	/nfs/dbraw/zinc/38/41/62/191384162.db2.gz	HVGCETIGZCCJAY-UHFFFAOYSA-N	-1	1	320.374	1.379	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCc3nc[nH]c3C2)cc1	ZINC000074902464	191384163	/nfs/dbraw/zinc/38/41/63/191384163.db2.gz	HVGCETIGZCCJAY-UHFFFAOYSA-N	-1	1	320.374	1.379	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCc2nccs2)cc1	ZINC000074905134	191383875	/nfs/dbraw/zinc/38/38/75/191383875.db2.gz	GHCCNTYJUJRFAR-UHFFFAOYSA-N	-1	1	311.388	1.844	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])NCc2nccs2)cc1	ZINC000074905134	191383878	/nfs/dbraw/zinc/38/38/78/191383878.db2.gz	GHCCNTYJUJRFAR-UHFFFAOYSA-N	-1	1	311.388	1.844	10	30		DDEEMM
COc1cc2c(c(OC)c1)[C@H](C#N)N(CCCC(=O)[O-])C2=O	ZINC000071680680	191005673	/nfs/dbraw/zinc/00/56/73/191005673.db2.gz	CMHNAVRMEARIAS-NSHDSACASA-N	-1	1	304.302	1.589	10	30		DDEEMM
CC(C)(C)c1ccc2c(c1)C(C#N)N([C@H](CO)C(=O)[O-])C2=O	ZINC000071680297	191004733	/nfs/dbraw/zinc/00/47/33/191004733.db2.gz	LWVIKIJOPIUTSQ-CHWSQXEVSA-N	-1	1	302.330	1.450	10	30		DDEEMM
N#C[C@@H]1c2cccc(C(F)(F)F)c2C(=O)N1[C@H](CO)C(=O)[O-]	ZINC000071681171	191006684	/nfs/dbraw/zinc/00/66/84/191006684.db2.gz	HJQJCULYDASQIP-RKDXNWHRSA-N	-1	1	314.219	1.171	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCN(C)C[C@H]2C)cc1	ZINC000074901761	191382803	/nfs/dbraw/zinc/38/28/03/191382803.db2.gz	NLYLDCFFDLBNCN-GFCCVEGCSA-N	-1	1	311.407	1.234	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCN(C)C[C@H]2C)cc1	ZINC000074901761	191382806	/nfs/dbraw/zinc/38/28/06/191382806.db2.gz	NLYLDCFFDLBNCN-GFCCVEGCSA-N	-1	1	311.407	1.234	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCn3cccc3C2)cc1	ZINC000062139656	184208466	/nfs/dbraw/zinc/20/84/66/184208466.db2.gz	QQMNSWUDYCIJPS-UHFFFAOYSA-N	-1	1	319.386	1.915	10	30		DDEEMM
CC[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCO)ccc1Cl	ZINC000088485383	185253218	/nfs/dbraw/zinc/25/32/18/185253218.db2.gz	NGEJBENFRQDYJK-LLVKDONJSA-N	-1	1	312.778	1.728	10	30		DDEEMM
N#Cc1ccc(C(=O)N[C@@H]2CCCN(c3cccnn3)C2)cc1[O-]	ZINC000188515125	222015583	/nfs/dbraw/zinc/01/55/83/222015583.db2.gz	JUJJOJQQDQPJIL-CQSZACIVSA-N	-1	1	323.356	1.453	10	30		DDEEMM
N#Cc1ccc(S(=O)(=O)Nc2cncc(C(=O)[O-])c2)cc1	ZINC000062946982	184261663	/nfs/dbraw/zinc/26/16/63/184261663.db2.gz	GOAGABLEFZWFGR-UHFFFAOYSA-N	-1	1	303.299	1.452	10	30		DDEEMM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)NN1CCCC1	ZINC000000001513	406615769	/nfs/dbraw/zinc/61/57/69/406615769.db2.gz	HNSCCNJWTJUGNQ-UHFFFAOYSA-N	-1	1	303.771	1.543	10	30	in-man	DDEEMM
O=S(=O)(N=C([O-])NN1CCCC1)c1ccc(Cl)cc1	ZINC000000001513	406615772	/nfs/dbraw/zinc/61/57/72/406615772.db2.gz	HNSCCNJWTJUGNQ-UHFFFAOYSA-N	-1	1	303.771	1.543	10	30	in-man	DDEEMM
N#C[C@H]1c2cccc(C(F)(F)F)c2C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071681169	191006805	/nfs/dbraw/zinc/00/68/05/191006805.db2.gz	HJQJCULYDASQIP-IUCAKERBSA-N	-1	1	314.219	1.171	10	30		DDEEMM
CN(CCCC(=O)[O-])CC(=O)Nc1ccc(C#N)c(Cl)c1	ZINC000042717930	183301767	/nfs/dbraw/zinc/30/17/67/183301767.db2.gz	QVXWGGGBKWWFFW-UHFFFAOYSA-N	-1	1	309.753	1.947	10	30		DDEEMM
C=C(Br)C[C@@]1(C(C)C)C(=O)[N-]C(=O)N(C)C1=O	ZINC000002027185	406679822	/nfs/dbraw/zinc/67/98/22/406679822.db2.gz	WGMASVSHOSNKMF-LLVKDONJSA-N	-1	1	303.156	1.636	10	30	in-vitro	DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2CCO[C@H](C)[C@@H]2C)cc1	ZINC000074903967	191384376	/nfs/dbraw/zinc/38/43/76/191384376.db2.gz	LIBNNEUHDMTSFA-NWDGAFQWSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2CCO[C@H](C)[C@@H]2C)cc1	ZINC000074903967	191384379	/nfs/dbraw/zinc/38/43/79/191384379.db2.gz	LIBNNEUHDMTSFA-NWDGAFQWSA-N	-1	1	312.391	1.707	10	30		DDEEMM
CC(C)CS(=O)(=O)[N-]c1cc(Cl)ccc1/C(N)=N/O	ZINC000086113033	192548792	/nfs/dbraw/zinc/54/87/92/192548792.db2.gz	IIABCIRLBWVESW-UHFFFAOYSA-N	-1	1	305.787	1.832	10	30		DDEEMM
CC[C@@H](C#N)S(=O)(=O)[N-]c1ncc(N)cc1Br	ZINC000088827100	185266588	/nfs/dbraw/zinc/26/65/88/185266588.db2.gz	YTFHSPFJCHNCRP-ZETCQYMHSA-N	-1	1	319.184	1.470	10	30		DDEEMM
CC(C)(C)c1ccc2c(c1)C(C#N)N([C@@H](CO)C(=O)[O-])C2=O	ZINC000071680294	191005547	/nfs/dbraw/zinc/00/55/47/191005547.db2.gz	LWVIKIJOPIUTSQ-STQMWFEESA-N	-1	1	302.330	1.450	10	30		DDEEMM
COc1ccc(C#CCO)cc1[N-]S(=O)(=O)CC(C)(C)C	ZINC000080192688	192011376	/nfs/dbraw/zinc/01/13/76/192011376.db2.gz	YEEDQYPYZRBEFQ-UHFFFAOYSA-N	-1	1	311.403	1.827	10	30		DDEEMM
N#Cc1cc(CC(=O)[O-])cc(O)c1I	ZINC000306605956	409776359	/nfs/dbraw/zinc/77/63/59/409776359.db2.gz	QRECWTJEKKWHDU-UHFFFAOYSA-N	-1	1	303.055	1.496	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N2C[C@@H](C)OC[C@@H]2C)cc1	ZINC000074903924	191383337	/nfs/dbraw/zinc/38/33/37/191383337.db2.gz	BGTJJVMWVDLTJK-NWDGAFQWSA-N	-1	1	312.391	1.707	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N2C[C@@H](C)OC[C@@H]2C)cc1	ZINC000074903924	191383340	/nfs/dbraw/zinc/38/33/40/191383340.db2.gz	BGTJJVMWVDLTJK-NWDGAFQWSA-N	-1	1	312.391	1.707	10	30		DDEEMM
COc1ccc(C#CCCO)cc1[N-]S(=O)(=O)CC(C)C	ZINC000080192706	192011462	/nfs/dbraw/zinc/01/14/62/192011462.db2.gz	LDTMGZBCCUHGRJ-UHFFFAOYSA-N	-1	1	311.403	1.827	10	30		DDEEMM
C=CCN1C(=O)C(=C(C)NN=Cc2ccco2)C(=O)[N-]C1=S	ZINC000103585794	407341653	/nfs/dbraw/zinc/34/16/53/407341653.db2.gz	HSRSBRHYKXJGRH-GEFPRFOWSA-N	-1	1	318.358	1.120	10	30		DDEEMM
C=CCCCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000274563085	408450758	/nfs/dbraw/zinc/45/07/58/408450758.db2.gz	JNZUIYIWDYJKRU-UHFFFAOYSA-N	-1	1	301.368	1.221	10	30		DDEEMM
N#Cc1ccc(C(=O)N[C@H]2CCCN(c3cccnn3)C2)cc1[O-]	ZINC000188515097	222015651	/nfs/dbraw/zinc/01/56/51/222015651.db2.gz	JUJJOJQQDQPJIL-AWEZNQCLSA-N	-1	1	323.356	1.453	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(/C(N)=N/O)c2)cc1	ZINC000032917298	525613404	/nfs/dbraw/zinc/61/34/04/525613404.db2.gz	LVBQXISMNIVKRS-UHFFFAOYSA-N	-1	1	305.359	1.890	10	30		DDEEMM
COC[C@@H]1CCCN1C(=O)[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000082358573	185177896	/nfs/dbraw/zinc/17/78/96/185177896.db2.gz	WMXZFJALSCQVNR-LBPRGKRZSA-N	-1	1	312.391	1.709	10	30		DDEEMM
COC[C@@H]1CCCN1C([O-])=NS(=O)(=O)c1ccc(C)cc1	ZINC000082358573	185177897	/nfs/dbraw/zinc/17/78/97/185177897.db2.gz	WMXZFJALSCQVNR-LBPRGKRZSA-N	-1	1	312.391	1.709	10	30		DDEEMM
O=c1ccnc(SCc2cc(F)cc(C#CCCO)c2)[n-]1	ZINC000093982693	193334129	/nfs/dbraw/zinc/33/41/29/193334129.db2.gz	NNNZLCAKGHTZKE-UHFFFAOYSA-N	-1	1	304.346	1.935	10	30		DDEEMM
CCOc1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1OC	ZINC000033377431	520857582	/nfs/dbraw/zinc/85/75/82/520857582.db2.gz	SYYMBVVHAOCVSL-SXGWCWSVSA-N	-1	1	302.334	1.932	10	30		DDEEMM
N#C[C@H]1c2cc(C(F)(F)F)ccc2C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071680968	191007493	/nfs/dbraw/zinc/00/74/93/191007493.db2.gz	MTAIPWWSXFTPQZ-UWVGGRQHSA-N	-1	1	314.219	1.171	10	30		DDEEMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)cc(OC)c1O	ZINC000073134958	191281193	/nfs/dbraw/zinc/28/11/93/191281193.db2.gz	GJFQKDBQPDCNHZ-CHHVJCJISA-N	-1	1	304.306	1.247	10	30		DDEEMM
C=CC[C@@H](NS(=O)(=O)c1c(F)cc(F)cc1F)C(=O)[O-]	ZINC000159607259	539218882	/nfs/dbraw/zinc/21/88/82/539218882.db2.gz	FBAAZAQDBYVXBO-SECBINFHSA-N	-1	1	309.265	1.412	10	30		DDEEMM
CCOC(=O)C(OS(=O)(=O)c1ccc(C)cc1)=C(C)[O-]	ZINC000307321234	354472740	/nfs/dbraw/zinc/47/27/40/354472740.db2.gz	WMXSITJSOPWTTK-LBPRGKRZSA-N	-1	1	300.332	1.221	10	30		DDEEMM
COc1cc(CNC(=O)c2cc(/C=N/[O-])nc(C)n2)ccc1F	ZINC000142269137	354144158	/nfs/dbraw/zinc/14/41/58/354144158.db2.gz	JRSMOFHIDPTLPJ-QGMBQPNBSA-N	-1	1	318.308	1.671	10	30		DDEEMM
COc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2N)cc1	ZINC000085915629	192540207	/nfs/dbraw/zinc/54/02/07/192540207.db2.gz	LINNIWFVNYXPJW-UHFFFAOYSA-N	-1	1	303.343	1.950	10	30		DDEEMM
[NH3+]CC#Cc1cc([N-]S(=O)(=O)c2cn[n-]c2)ccc1Cl	ZINC000094671796	193391187	/nfs/dbraw/zinc/39/11/87/193391187.db2.gz	YICMIPUITLLHDW-UHFFFAOYSA-N	-1	1	310.766	1.174	10	30		DDEEMM
O=S(=O)(C[C@@H]1CCCO1)[N-]c1ccc(C#CCO)cc1F	ZINC000063156699	184275250	/nfs/dbraw/zinc/27/52/50/184275250.db2.gz	CBHWUWGSJUCSAE-LBPRGKRZSA-N	-1	1	313.350	1.090	10	30		DDEEMM
COc1ccc(O)c(C=NNc2nnc(SCC#N)[n-]2)c1	ZINC000006127167	181315047	/nfs/dbraw/zinc/31/50/47/181315047.db2.gz	NMKCZVQFVJZWKY-VGOFMYFVSA-N	-1	1	304.335	1.581	10	30		DDEEMM
C[C@H](C#N)S(=O)(=O)[N-]c1cc(C#CCCO)ccc1Cl	ZINC000088485389	185253210	/nfs/dbraw/zinc/25/32/10/185253210.db2.gz	FEIZELDBALIFJC-SNVBAGLBSA-N	-1	1	312.778	1.728	10	30		DDEEMM
Cc1nc(Cl)sc1S(=O)(=O)[N-][C@@]1(C#N)CCSC1	ZINC000040691388	183118558	/nfs/dbraw/zinc/11/85/58/183118558.db2.gz	TVIFDEJXEWJYFH-SECBINFHSA-N	-1	1	323.852	1.783	10	30		DDEEMM
C=CCN1C(=O)C(=C(C)NN=Cc2ccco2)C(=O)[N-]C1=S	ZINC000103585798	407342116	/nfs/dbraw/zinc/34/21/16/407342116.db2.gz	HSRSBRHYKXJGRH-KQJAHEBDSA-N	-1	1	318.358	1.120	10	30		DDEEMM
N#C[C@@H]1CNCCN1C(=O)c1ccc(Br)cc1[O-]	ZINC000091749860	193101214	/nfs/dbraw/zinc/10/12/14/193101214.db2.gz	AFTCVXGDBYJZJN-SECBINFHSA-N	-1	1	310.151	1.092	10	30		DDEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N(C)C[C@H]2CCCO2)cc1	ZINC000074904564	191384318	/nfs/dbraw/zinc/38/43/18/191384318.db2.gz	BUGCSBLWMYMZGC-GFCCVEGCSA-N	-1	1	312.391	1.709	10	30		DDEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N(C)C[C@H]2CCCO2)cc1	ZINC000074904564	191384320	/nfs/dbraw/zinc/38/43/20/191384320.db2.gz	BUGCSBLWMYMZGC-GFCCVEGCSA-N	-1	1	312.391	1.709	10	30		DDEEMM
N#Cc1cccc([N-]S(=O)(=O)c2cnc(N)c(Cl)c2)c1	ZINC000081680553	192313229	/nfs/dbraw/zinc/31/32/29/192313229.db2.gz	APCYFFXNWFLDPN-UHFFFAOYSA-N	-1	1	308.750	1.990	10	30		DDEEMM
CCOc1cc(C=N[O-])c(Br)cc1OCC(N)=O	ZINC000254797137	407467913	/nfs/dbraw/zinc/46/79/13/407467913.db2.gz	BFCRWBQQUXKIDQ-UHFFFAOYSA-N	-1	1	317.139	1.520	10	30		DDEEMM
CN(CCC(=O)[O-])S(=O)(=O)Nc1cc(Cl)ccc1C#N	ZINC000088768696	185264948	/nfs/dbraw/zinc/26/49/48/185264948.db2.gz	IMSXFXHSEYYIMR-UHFFFAOYSA-N	-1	1	317.754	1.275	10	30		DDEEMM
COC1CCN(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)CC1	ZINC000074903669	191383817	/nfs/dbraw/zinc/38/38/17/191383817.db2.gz	QABTZWASIBLHAH-UHFFFAOYSA-N	-1	1	312.391	1.709	10	30		DDEEMM
COC1CCN(C([O-])=NS(=O)(=O)c2ccc(C)cc2)CC1	ZINC000074903669	191383818	/nfs/dbraw/zinc/38/38/18/191383818.db2.gz	QABTZWASIBLHAH-UHFFFAOYSA-N	-1	1	312.391	1.709	10	30		DDEEMM
COC(=O)c1c([O-])ccc(C#N)c1I	ZINC000306605611	409776416	/nfs/dbraw/zinc/77/64/16/409776416.db2.gz	PYVWBUFGIFICNG-UHFFFAOYSA-N	-1	1	303.055	1.655	10	30		DDEEMM
C/C(=N/O)c1csc([N-]S(=O)(=O)c2cncc(F)c2)n1	ZINC000080873387	192196720	/nfs/dbraw/zinc/19/67/20/192196720.db2.gz	FJQPWNIZVCBZHB-NSIKDUERSA-N	-1	1	316.339	1.676	10	30		DDEEMM
CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(C#CCO)ccc1Cl	ZINC000088485382	185253270	/nfs/dbraw/zinc/25/32/70/185253270.db2.gz	NGEJBENFRQDYJK-NSHDSACASA-N	-1	1	312.778	1.728	10	30		DDEEMM
CS(=O)(=O)[N-]C(=O)c1cccc2nc(C(F)(F)F)[nH]c21	ZINC000089195096	407126590	/nfs/dbraw/zinc/12/65/90/407126590.db2.gz	FLYIJIHVBRDZCG-UHFFFAOYSA-N	-1	1	307.253	1.846	10	30		DDEEMM
CCC[C@@H]([N-]S(=O)(=O)CC1(C#N)CC1)C(=O)OC(C)(C)C	ZINC000166503910	408815947	/nfs/dbraw/zinc/81/59/47/408815947.db2.gz	SGOFKNDWMJDEEA-LLVKDONJSA-N	-1	1	316.423	1.720	10	30		DDEEMM
N#CCSc1nnc(NN=Cc2ccc([N+](=O)[O-])cc2)[n-]1	ZINC000006331928	181331217	/nfs/dbraw/zinc/33/12/17/181331217.db2.gz	UCYYEXQZWAKZEA-NTUHNPAUSA-N	-1	1	303.307	1.775	10	30		DDEEMM