smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCC#N)C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000003245381	395682444	/nfs/dbraw/zinc/68/24/44/395682444.db2.gz	FUEFCFOWUNSBFT-UHFFFAOYSA-N	-1	0	314.301	0.467	10	30		DCEERM
CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)s2)C1	ZINC000230323292	395881057	/nfs/dbraw/zinc/88/10/57/395881057.db2.gz	FKOZYPYQKPPZGM-IONNQARKSA-N	-1	0	316.360	0.482	10	30		DCEERM
N#Cc1cccnc1-n1cc([N-]S(=O)(=O)c2cn[nH]c2)cn1	ZINC000185585961	396330584	/nfs/dbraw/zinc/33/05/84/396330584.db2.gz	JLLGNBQVYHPBOL-UHFFFAOYSA-N	-1	0	315.318	0.663	10	30		DCEERM
C=CCOCCNC(=O)N[C@@H](C[C@H]1CCCOC1)C(=O)[O-]	ZINC000630479060	397028125	/nfs/dbraw/zinc/02/81/25/397028125.db2.gz	CCQFWHANLCZPMA-NEPJUHHUSA-N	-1	0	300.355	0.758	10	30		DCEERM
C=CCn1cc(C(=O)N[C@@H](C[C@@H]2CCCOC2)C(=O)[O-])nn1	ZINC000630274058	396977120	/nfs/dbraw/zinc/97/71/20/396977120.db2.gz	XIHOPCXGIXMVGZ-QWRGUYRKSA-N	-1	0	308.338	0.464	10	30		DCEERM
O=C([O-])c1cccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])c1	ZINC000027726575	415174577	/nfs/dbraw/zinc/17/45/77/415174577.db2.gz	BZFJMLVHYRCTPR-NTEUORMPSA-N	-1	0	321.314	0.331	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)N(CC)C[C@@H](C)C#N	ZINC000565056244	416917925	/nfs/dbraw/zinc/91/79/25/416917925.db2.gz	NRXQHFLPNAXJLA-QWRGUYRKSA-N	-1	0	303.384	0.722	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1	ZINC000566723065	417051557	/nfs/dbraw/zinc/05/15/57/417051557.db2.gz	TYBOAAPDCXGFBS-AXFHLTTASA-N	-1	0	306.384	0.349	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1c(Cl)cnn1C	ZINC000570412977	417353506	/nfs/dbraw/zinc/35/35/06/417353506.db2.gz	UHXRBBYEUOIVKE-SSDOTTSWSA-N	-1	0	307.759	0.771	10	30		DCEERM
C=C[C@@H]1CCCCN1C(=O)C(=O)N1CC[C@](COC)(C(=O)[O-])C1	ZINC000633067732	417341512	/nfs/dbraw/zinc/34/15/12/417341512.db2.gz	RIBLYHRMQIFXJY-WBMJQRKESA-N	-1	0	324.377	0.503	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)[O-])nc1	ZINC000564449147	331902151	/nfs/dbraw/zinc/90/21/51/331902151.db2.gz	XHYDSGOZALQLJJ-CABZTGNLSA-N	-1	0	312.347	0.649	10	30		DCEERM
C=C(C)COCCNC(=O)C(=O)N1CC[C@@H](C)[C@@H](C(=O)[O-])C1	ZINC000580312366	333097932	/nfs/dbraw/zinc/09/79/32/333097932.db2.gz	KHNHIXSVXHOSSG-NEPJUHHUSA-N	-1	0	312.366	0.265	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)c1cn(C)nc1C	ZINC000408503019	527464899	/nfs/dbraw/zinc/46/48/99/527464899.db2.gz	USMNUUVKWZCSLK-MNOVXSKESA-N	-1	0	313.379	0.515	10	30		DCEERM
Cn1cc(C(N)=O)cc1C(=O)[N-]S(=O)(=O)c1ccccc1	ZINC000088799418	685093649	/nfs/dbraw/zinc/09/36/49/685093649.db2.gz	KKOCOKJODVSMKP-UHFFFAOYSA-N	-1	0	307.331	0.818	10	30		DCEERM
C=CCC[C@@H](NS(=O)(=O)c1c(Cl)cnn1C)C(=O)[O-]	ZINC000315753365	774877980	/nfs/dbraw/zinc/87/79/80/774877980.db2.gz	ALBNZWRXJCXQEZ-MRVPVSSYSA-N	-1	0	307.759	0.771	10	30		DCEERM
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000263149614	284999420	/nfs/dbraw/zinc/99/94/20/284999420.db2.gz	HISBYOBKHYFPHQ-SRVKXCTJSA-N	-1	0	317.411	0.898	10	30		DCEERM
C=CC[C@@H](CO)C[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000594773761	396512314	/nfs/dbraw/zinc/51/23/14/396512314.db2.gz	UJNVTLGOFJGFIZ-SECBINFHSA-N	-1	0	301.324	0.453	10	30		DCEERM
C=CCn1cc(CNC(=O)N2CC[C@H](C)[C@H](C(=O)[O-])C2)nn1	ZINC000580188612	396492333	/nfs/dbraw/zinc/49/23/33/396492333.db2.gz	ZNNOMMCYGFIQKM-CMPLNLGQSA-N	-1	0	307.354	0.716	10	30		DCEERM
C=CCn1cc(C(=O)N[C@@H](C[C@H]2CCCOC2)C(=O)[O-])nn1	ZINC000630274057	396977809	/nfs/dbraw/zinc/97/78/09/396977809.db2.gz	XIHOPCXGIXMVGZ-MNOVXSKESA-N	-1	0	308.338	0.464	10	30		DCEERM
N#Cc1cc(S(=O)(=O)N(CCO)CCC(=O)[O-])ccc1F	ZINC000614375926	397429239	/nfs/dbraw/zinc/42/92/39/397429239.db2.gz	HRUYIXIZKPCVCR-UHFFFAOYSA-N	-1	0	316.310	0.155	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1c[nH]c(C(=O)OC)c1	ZINC000568599087	417154566	/nfs/dbraw/zinc/15/45/66/417154566.db2.gz	VNWLMRQCSSJXJB-QMMMGPOBSA-N	-1	0	316.335	0.499	10	30		DCEERM
C=C(C)C[C@H](C)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530271428	417560594	/nfs/dbraw/zinc/56/05/94/417560594.db2.gz	JQKLZNWOOZTPRH-JTQLQIEISA-N	-1	0	302.334	0.806	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cnn(CC(F)F)c1	ZINC000518327306	332015143	/nfs/dbraw/zinc/01/51/43/332015143.db2.gz	ZEZRPKSOZPEFOP-MRVPVSSYSA-N	-1	0	323.321	0.846	10	30		DCEERM
C=CCC[C@H](NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)[O-]	ZINC000315988795	340677741	/nfs/dbraw/zinc/67/77/41/340677741.db2.gz	FUWUQSKFVOYYHR-MXWKQRLJSA-N	-1	0	306.384	0.349	10	30		DCEERM
C=CCS(=O)(=O)[N-]C(=O)c1cc(S(C)(=O)=O)c(C)o1	ZINC000528972940	340741323	/nfs/dbraw/zinc/74/13/23/340741323.db2.gz	FLGONWHWGNLTPG-UHFFFAOYSA-N	-1	0	307.349	0.237	10	30		DCEERM
COCCCNC(=O)C(C#N)=C([O-])c1cnn2c1CCCC2	ZINC000125598954	668374158	/nfs/dbraw/zinc/37/41/58/668374158.db2.gz	ZZEFSEVQBSUZBZ-LLVKDONJSA-N	-1	0	304.350	0.695	10	30		DCEERM
C=CC[C@@H](CO)NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000320608643	1190439964	/nfs/dbraw/zinc/43/99/64/1190439964.db2.gz	CICLWTNMJVLVSZ-QMMMGPOBSA-N	-1	0	302.308	0.516	10	30		DCEERM
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)cc2)C1	ZINC000021802407	182290555	/nfs/dbraw/zinc/29/05/55/182290555.db2.gz	WYHTWWIAGZDGDQ-JQWIXIFHSA-N	-1	0	310.331	0.421	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1N=c1nn[n-]n1Cc1ccc(OC)cc1	ZINC000631292989	397203674	/nfs/dbraw/zinc/20/36/74/397203674.db2.gz	RLVRMNVIEQLAIR-KGLIPLIRSA-N	-1	0	301.350	0.907	10	30		DCEERM
COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C#N)cn2)cc1	ZINC000437397737	416583747	/nfs/dbraw/zinc/58/37/47/416583747.db2.gz	PRGPXXRHUGVTJN-UHFFFAOYSA-N	-1	0	317.326	1.541	10	30		DCEERM
C=CCCOCCNC(=O)C(=O)N1CC[C@H](C)[C@H](C(=O)[O-])C1	ZINC000516181946	338006004	/nfs/dbraw/zinc/00/60/04/338006004.db2.gz	CDEBPKKFDQTIAR-NWDGAFQWSA-N	-1	0	312.366	0.265	10	30		DCEERM
C#CCC(CC#C)C(=O)Nc1nnc([N-]S(C)(=O)=O)s1	ZINC000277298445	526675861	/nfs/dbraw/zinc/67/58/61/526675861.db2.gz	DKBZONOAAQPEMW-UHFFFAOYSA-N	-1	0	312.376	0.511	10	30		DCEERM
C=CCC1(C(=O)[O-])CN(S(=O)(=O)N2CCC[C@@H](C)C2)C1	ZINC000722898989	658135411	/nfs/dbraw/zinc/13/54/11/658135411.db2.gz	ZETQHBDZAMZVLR-LLVKDONJSA-N	-1	0	302.396	0.926	10	30		DCEERM
C=CCN(CC(=O)[O-])C(=O)c1cc(Cn2cc(C)cn2)on1	ZINC000191261770	662074837	/nfs/dbraw/zinc/07/48/37/662074837.db2.gz	KSLVXIVBPHZCPK-UHFFFAOYSA-N	-1	0	304.306	0.941	10	30		DCEERM
C=CCC[C@@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)[O-]	ZINC000315982971	774909861	/nfs/dbraw/zinc/90/98/61/774909861.db2.gz	BKQPBWQUCYRTSI-GFCCVEGCSA-N	-1	0	324.358	0.879	10	30		DCEERM
C=CCC[C@@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000316507061	774959968	/nfs/dbraw/zinc/95/99/68/774959968.db2.gz	XPCMNXCTBIGPDZ-VHSXEESVSA-N	-1	0	304.368	0.234	10	30		DCEERM
COCC[C@@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)[O-]	ZINC000052785893	183872500	/nfs/dbraw/zinc/87/25/00/183872500.db2.gz	DMBCITVUJQAGPJ-GFCCVEGCSA-N	-1	0	312.347	0.467	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1c(Cl)cnn1C)C(=O)[O-]	ZINC000540999990	396610294	/nfs/dbraw/zinc/61/02/94/396610294.db2.gz	RFDBOSKWBOWCMX-QMMMGPOBSA-N	-1	0	305.743	0.218	10	30		DCEERM
C=C(C)C[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000630317681	396983526	/nfs/dbraw/zinc/98/35/26/396983526.db2.gz	SGPPSOIRHGLYOR-LBPRGKRZSA-N	-1	0	316.313	0.818	10	30		DCEERM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000602190891	397338327	/nfs/dbraw/zinc/33/83/27/397338327.db2.gz	ZAADJMWWJMLWJX-TXEJJXNPSA-N	-1	0	300.318	0.530	10	30		DCEERM
C=C(C)COCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599258070	397380379	/nfs/dbraw/zinc/38/03/79/397380379.db2.gz	MEHDGHBBWKOYGI-UHFFFAOYSA-N	-1	0	304.328	0.199	10	30		DCEERM
C=CCOc1ccc(CC(=O)NCCc2nc(=O)o[n-]2)cc1	ZINC000295221365	415887523	/nfs/dbraw/zinc/88/75/23/415887523.db2.gz	NEBHQAAGCJVGHH-UHFFFAOYSA-N	-1	0	303.318	0.829	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)[O-]	ZINC000541929124	416618770	/nfs/dbraw/zinc/61/87/70/416618770.db2.gz	LCOBCOYWFSGSND-LBPRGKRZSA-N	-1	0	310.306	0.842	10	30		DCEERM
C=CCOCCCNC(=O)C(=O)N1CC[C@H](C(=O)[O-])[C@H](C)C1	ZINC000627279242	417328802	/nfs/dbraw/zinc/32/88/02/417328802.db2.gz	JHCDXVLPIDPNBV-NEPJUHHUSA-N	-1	0	312.366	0.265	10	30		DCEERM
C=C(C)CCNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000527980133	266808715	/nfs/dbraw/zinc/80/87/15/266808715.db2.gz	LAKIXTVUFUABCR-UHFFFAOYSA-N	-1	0	303.322	0.353	10	30		DCEERM
N#Cc1cccc(S(=O)(=O)N2CCSC[C@H]2C(=O)[O-])c1	ZINC000110297442	303205143	/nfs/dbraw/zinc/20/51/43/303205143.db2.gz	LLPLIURRFJUFAY-NSHDSACASA-N	-1	0	312.372	0.749	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1ccc2c(c1)CC(=O)N2	ZINC000562651657	332612689	/nfs/dbraw/zinc/61/26/89/332612689.db2.gz	LEMNGVLRWHUUTK-SNVBAGLBSA-N	-1	0	324.358	0.879	10	30		DCEERM
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC000408496504	526758781	/nfs/dbraw/zinc/75/87/81/526758781.db2.gz	HPICVZGHIMYVDX-AVGNSLFASA-N	-1	0	317.407	0.983	10	30		DCEERM
N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCOC2)cc1	ZINC000171033011	664600994	/nfs/dbraw/zinc/60/09/94/664600994.db2.gz	HBTITKOVISJLHK-CYBMUJFWSA-N	-1	0	308.359	0.931	10	30		DCEERM
C#CCOCCC(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000179374776	685151205	/nfs/dbraw/zinc/15/12/05/685151205.db2.gz	KLIYFUFMSXILHM-UHFFFAOYSA-N	-1	0	306.343	0.544	10	30		DCEERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)COc2ccc(C#N)cc2)C1	ZINC000261599964	158721572	/nfs/dbraw/zinc/72/15/72/158721572.db2.gz	BGWCMUCJKSUDOY-STQMWFEESA-N	-1	0	304.302	0.638	10	30		DCEERM
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1c[n-]n2c1nccc2=O	ZINC000621989869	417362364	/nfs/dbraw/zinc/36/23/64/417362364.db2.gz	YRSCVDYOKUPUIQ-GWCFXTLKSA-N	-1	0	302.334	0.734	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)N(CC)C[C@@H](C)C#N	ZINC000565056246	332515795	/nfs/dbraw/zinc/51/57/95/332515795.db2.gz	NRXQHFLPNAXJLA-WDEREUQCSA-N	-1	0	303.384	0.722	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NC1CCC(C(=O)[O-])CC1	ZINC000424476704	337836718	/nfs/dbraw/zinc/83/67/18/337836718.db2.gz	AXDMQBUEHYZTCC-MVKMKZAISA-N	-1	0	324.377	0.453	10	30		DCEERM
C=CCOC[C@@H](NC(=O)[C@@H]1CC(=O)Nc2ccccc21)C(=O)[O-]	ZINC000263126150	526788200	/nfs/dbraw/zinc/78/82/00/526788200.db2.gz	VRANCHQCGALPFZ-DGCLKSJQSA-N	-1	0	318.329	0.884	10	30		DCEERM
C#CCCCC(=O)[N-]S(=O)(=O)c1ccc(C(=O)NC)cc1	ZINC000191413929	670018799	/nfs/dbraw/zinc/01/87/99/670018799.db2.gz	RSXOXAVYOYUNSS-UHFFFAOYSA-N	-1	0	308.359	0.655	10	30		DCEERM
CN(CCC#N)c1nc[n-]c(=O)c1I	ZINC000165663708	396088681	/nfs/dbraw/zinc/08/86/81/396088681.db2.gz	IHZVSBFQTKAGIZ-UHFFFAOYSA-N	-1	0	304.091	0.724	10	30		DCEERM
C=CCSCCNC(=O)C(=O)NC[C@H](C(=O)[O-])C1CCC1	ZINC000596132175	396722831	/nfs/dbraw/zinc/72/28/31/396722831.db2.gz	IXPCSQQDLZARSE-NSHDSACASA-N	-1	0	314.407	0.639	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)c1ccc(CS(C)(=O)=O)o1)C(=O)[O-]	ZINC000630326917	396984866	/nfs/dbraw/zinc/98/48/66/396984866.db2.gz	SYYBLMRCQVZXOR-SNVBAGLBSA-N	-1	0	315.347	0.973	10	30		DCEERM
C#CCCOc1ccc(C(=O)NCCc2nc(=O)o[n-]2)cc1	ZINC000295219849	415886299	/nfs/dbraw/zinc/88/62/99/415886299.db2.gz	NBWRYAQEUKFXAB-UHFFFAOYSA-N	-1	0	301.302	0.738	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCCCCCC(=O)[O-]	ZINC000424479300	416654691	/nfs/dbraw/zinc/65/46/91/416654691.db2.gz	DSZAXUSEQWYLRO-RYUDHWBXSA-N	-1	0	312.366	0.455	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1c[n-]n2c1nccc2=O	ZINC000621989870	417362274	/nfs/dbraw/zinc/36/22/74/417362274.db2.gz	YRSCVDYOKUPUIQ-GXFFZTMASA-N	-1	0	302.334	0.734	10	30		DCEERM
C=CCN(C(=O)C(=O)N1CCC[C@H](C(=O)[O-])C1)[C@@H](C)COC	ZINC000633069289	417341532	/nfs/dbraw/zinc/34/15/32/417341532.db2.gz	KZBABTVMPAVZGQ-RYUDHWBXSA-N	-1	0	312.366	0.359	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)CC(C)(C)C(=O)OC	ZINC000562982221	333008743	/nfs/dbraw/zinc/00/87/43/333008743.db2.gz	HUBMTCDOAIZLMZ-SECBINFHSA-N	-1	0	307.368	0.524	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1	ZINC000566723068	341566421	/nfs/dbraw/zinc/56/64/21/341566421.db2.gz	TYBOAAPDCXGFBS-OUAUKWLOSA-N	-1	0	306.384	0.349	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCCOC1	ZINC000408478323	526841915	/nfs/dbraw/zinc/84/19/15/526841915.db2.gz	CMNBKXHLEKGZCG-IJLUTSLNSA-N	-1	0	303.380	0.593	10	30		DCEERM
C=CCSCCNS(=O)(=O)c1cc(C(=O)[O-])ccn1	ZINC000311869998	659383064	/nfs/dbraw/zinc/38/30/64/659383064.db2.gz	SUXZCPYHBQSYJN-UHFFFAOYSA-N	-1	0	302.377	0.977	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(=O)[O-])C2)cn1	ZINC000228697524	395872877	/nfs/dbraw/zinc/87/28/77/395872877.db2.gz	JRMBSVLOMCJBCG-NXEZZACHSA-N	-1	0	309.347	0.875	10	30		DCEERM
C=C(C)C[C@H](NC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)[O-]	ZINC000630319037	396984794	/nfs/dbraw/zinc/98/47/94/396984794.db2.gz	QVYKBQIGYWAUIN-JTQLQIEISA-N	-1	0	303.322	0.890	10	30		DCEERM
C[C@H](C(=O)N[C@@H](c1nnn[n-]1)c1ccccc1)n1cnc(C#N)n1	ZINC000619619851	397161373	/nfs/dbraw/zinc/16/13/73/397161373.db2.gz	WZHUADBGBPGNRQ-BXKDBHETSA-N	-1	0	323.320	0.130	10	30		DCEERM
C[C@H](C(=O)N[C@H](c1nnn[n-]1)c1ccccc1)n1cnc(C#N)n1	ZINC000619619854	397161886	/nfs/dbraw/zinc/16/18/86/397161886.db2.gz	WZHUADBGBPGNRQ-SKDRFNHKSA-N	-1	0	323.320	0.130	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N2CC(=O)N(C)[C@@H](C)C2)cc1C#N	ZINC000407972712	397342708	/nfs/dbraw/zinc/34/27/08/397342708.db2.gz	VLCZZPWSVBKQTQ-QMMMGPOBSA-N	-1	0	320.374	0.683	10	30		DCEERM
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CNC(=O)c1ccc(S(=O)(=O)[N-]c2n[nH]c(C)c2C#N)cc1	ZINC000185645368	158522378	/nfs/dbraw/zinc/52/23/78/158522378.db2.gz	YJLXALNXDLGVOY-UHFFFAOYSA-N	-1	0	319.346	0.750	10	30		DCEERM
CNC(=O)c1ccc(S(=O)(=O)[N-]c2n[nH]cc2C#N)cc1	ZINC000180141940	416194177	/nfs/dbraw/zinc/19/41/77/416194177.db2.gz	RIHWNXPEGLDZEB-UHFFFAOYSA-N	-1	0	305.319	0.442	10	30		DCEERM
C=CC[C@H](CC)NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000527905128	417284796	/nfs/dbraw/zinc/28/47/96/417284796.db2.gz	RQQHEOUWBLKTKF-NSHDSACASA-N	-1	0	317.349	0.742	10	30		DCEERM
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C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1COC(C)(C)C1	ZINC000529104933	417419203	/nfs/dbraw/zinc/41/92/03/417419203.db2.gz	NRZMUAYIWAIDBK-AXFHLTTASA-N	-1	0	303.380	0.591	10	30		DCEERM
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C=C(CC)CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000527992845	337778462	/nfs/dbraw/zinc/77/84/62/337778462.db2.gz	CLXKRAUEAWXOHS-UHFFFAOYSA-N	-1	0	303.322	0.353	10	30		DCEERM
C#CC[C@H](NS(=O)(=O)c1ccc(OC)cc1OC)C(=O)[O-]	ZINC000159591261	527176240	/nfs/dbraw/zinc/17/62/40/527176240.db2.gz	GQTRNTVHDYWIQP-JTQLQIEISA-N	-1	0	313.331	0.459	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	ZINC000408503016	527463784	/nfs/dbraw/zinc/46/37/84/527463784.db2.gz	USLUXDVHXACWJV-SFYZADRCSA-N	-1	0	301.286	0.976	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC000408498134	527464059	/nfs/dbraw/zinc/46/40/59/527464059.db2.gz	KOCBGYVWJSUJJE-TUAOUCFPSA-N	-1	0	303.380	0.593	10	30		DCEERM
Cc1cc(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)c(C)[nH]1	ZINC000732909609	664974050	/nfs/dbraw/zinc/97/40/50/664974050.db2.gz	DPLZFXGEDSOMJH-GFCCVEGCSA-N	-1	0	323.374	0.211	10	30		DCEERM
N#Cc1cc(F)cc(S(=O)(=O)N2CSC[C@H]2C(=O)[O-])c1	ZINC000718531653	685305071	/nfs/dbraw/zinc/30/50/71/685305071.db2.gz	HWJJRRWGUSREGN-JTQLQIEISA-N	-1	0	316.335	0.846	10	30		DCEERM
CC(C)CN(CCC#N)S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689202923	954645654	/nfs/dbraw/zinc/64/56/54/954645654.db2.gz	SEJOLGQFNMIFON-NSHDSACASA-N	-1	0	303.384	0.652	10	30		DCEERM
CCn1ncc(C#N)c1[N-]S(=O)(=O)c1cccc(C(N)=O)c1	ZINC000187762873	237354791	/nfs/dbraw/zinc/35/47/91/237354791.db2.gz	BSVVTWBMSWQOME-UHFFFAOYSA-N	-1	0	319.346	0.674	10	30		DCEERM
COCC[C@H](NS(=O)(=O)Cc1cccc(C#N)c1)C(=O)[O-]	ZINC000052785892	183872607	/nfs/dbraw/zinc/87/26/07/183872607.db2.gz	DMBCITVUJQAGPJ-LBPRGKRZSA-N	-1	0	312.347	0.467	10	30		DCEERM
C[C@@H](CC#N)N(C)S(=O)(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000263547766	533400243	/nfs/dbraw/zinc/40/02/43/533400243.db2.gz	IISDYGLUOUOETM-JTQLQIEISA-N	-1	0	311.363	0.953	10	30		DCEERM
Cc1nc2cc(=O)[n-]n2c(C)c1CNC(=O)c1ccnc(C#N)c1	ZINC000193262854	396447650	/nfs/dbraw/zinc/44/76/50/396447650.db2.gz	TVQJTIGMOXNYHU-UHFFFAOYSA-N	-1	0	322.328	0.836	10	30		DCEERM
C=CCOC[C@H](NC(=O)Cn1cc2ccccc2n1)C(=O)[O-]	ZINC000630186579	396956822	/nfs/dbraw/zinc/95/68/22/396956822.db2.gz	VLXUJLNDMDUOBZ-ZDUSSCGKSA-N	-1	0	303.318	0.808	10	30		DCEERM
C=CCCn1cc(C(=O)N[C@@H](C[C@@H]2CCCOC2)C(=O)[O-])nn1	ZINC000630268778	396976256	/nfs/dbraw/zinc/97/62/56/396976256.db2.gz	BVEHXZSGYXCWOD-RYUDHWBXSA-N	-1	0	322.365	0.854	10	30		DCEERM
C=CC[C@H]1CCN(C(=O)CCn2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000602187337	397337368	/nfs/dbraw/zinc/33/73/68/397337368.db2.gz	GANWAOTVRWQSOP-NSHDSACASA-N	-1	0	302.334	0.635	10	30		DCEERM
C[N@@H+]1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)c([O-])c3)[C@H]2C1	ZINC000408041920	160020896	/nfs/dbraw/zinc/02/08/96/160020896.db2.gz	OZUJMHLIWZKPLU-ZFWWWQNUSA-N	-1	0	301.346	0.809	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccsc1C(=O)OC	ZINC000092464019	415539166	/nfs/dbraw/zinc/53/91/66/415539166.db2.gz	JUFSWVSFLMYUDP-UHFFFAOYSA-N	-1	0	319.360	0.796	10	30		DCEERM
C=C[C@H]1CCCCN1C(=O)C(=O)N1CC[C@@](COC)(C(=O)[O-])C1	ZINC000633067729	417341877	/nfs/dbraw/zinc/34/18/77/417341877.db2.gz	RIBLYHRMQIFXJY-BLLLJJGKSA-N	-1	0	324.377	0.503	10	30		DCEERM
COCCS(=O)(=O)[N-]C(=O)c1ccc(C2(C#N)CC2)cc1	ZINC000180049653	665419205	/nfs/dbraw/zinc/41/92/05/665419205.db2.gz	WVOHJRMHEWKPSK-UHFFFAOYSA-N	-1	0	308.359	0.948	10	30		DCEERM
C=CCN([C@@H](C)COC)S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689255865	968894108	/nfs/dbraw/zinc/89/41/08/968894108.db2.gz	GNOXTVXEMLTPNA-QWRGUYRKSA-N	-1	0	306.384	0.303	10	30		DCEERM
CCc1nc(SCC(=O)NCCCOC)[n-]c(=O)c1C#N	ZINC000005238916	181220628	/nfs/dbraw/zinc/22/06/28/181220628.db2.gz	FBGHFSKLPAWSBP-UHFFFAOYSA-N	-1	0	310.379	0.449	10	30		DCEERM
CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)cc2)C1	ZINC000021802412	182290440	/nfs/dbraw/zinc/29/04/40/182290440.db2.gz	WYHTWWIAGZDGDQ-CMPLNLGQSA-N	-1	0	310.331	0.421	10	30		DCEERM
C=CCSCCNC(=O)C(=O)NCC1(C(=O)[O-])CCC1	ZINC000595275128	396576477	/nfs/dbraw/zinc/57/64/77/396576477.db2.gz	HHCLYWYIRLPDEM-UHFFFAOYSA-N	-1	0	300.380	0.393	10	30		DCEERM
C=C(C)C[C@H](NC(=O)CNC(=O)c1cccc(OC)c1)C(=O)[O-]	ZINC000630319889	396984901	/nfs/dbraw/zinc/98/49/01/396984901.db2.gz	JZLUMRUQAUPARO-ZDUSSCGKSA-N	-1	0	320.345	0.961	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)NCC1(OC)CCOCC1)C(=O)[O-]	ZINC000630474938	397028748	/nfs/dbraw/zinc/02/87/48/397028748.db2.gz	AENFHIHKPLTGIN-LLVKDONJSA-N	-1	0	300.355	0.901	10	30		DCEERM
C=CCOC[C@H]([N-]S(=O)(=O)[C@H]1CCOC[C@H]1C)C(=O)OC	ZINC000603328200	397597573	/nfs/dbraw/zinc/59/75/73/397597573.db2.gz	UUYXLRBMPODMPU-WOPDTQHZSA-N	-1	0	321.395	0.075	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)Cc1cccc(OC)c1)C(=O)[O-]	ZINC000542859785	416633797	/nfs/dbraw/zinc/63/37/97/416633797.db2.gz	YIMUMARWLGOOQW-CYBMUJFWSA-N	-1	0	311.359	0.981	10	30		DCEERM
C=C(C)C(C)(C)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530271656	266807136	/nfs/dbraw/zinc/80/71/36/266807136.db2.gz	KOIIIIVYHNADTD-UHFFFAOYSA-N	-1	0	302.334	0.806	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N[C@@H]2C(=O)NCC[C@@H]2C)cc1C#N	ZINC000443036387	271694143	/nfs/dbraw/zinc/69/41/43/271694143.db2.gz	LTMKZYXTIVVWLL-XVKPBYJWSA-N	-1	0	320.374	0.635	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1ccsc1C(=O)OC)C(=O)[O-]	ZINC000159600900	277881782	/nfs/dbraw/zinc/88/17/82/277881782.db2.gz	AIKWYQWMCOJTMU-SSDOTTSWSA-N	-1	0	319.360	0.842	10	30		DCEERM
C=CCOC[C@@H](NC(=O)CN1CCc2ccccc21)C(=O)[O-]	ZINC000263096332	526786660	/nfs/dbraw/zinc/78/66/60/526786660.db2.gz	TUFQCTFFAXAHFN-CYBMUJFWSA-N	-1	0	304.346	0.821	10	30		DCEERM
C#CC[C@@H](NS(=O)(=O)c1ccc(OC)cc1OC)C(=O)[O-]	ZINC000159591393	527164916	/nfs/dbraw/zinc/16/49/16/527164916.db2.gz	GQTRNTVHDYWIQP-SNVBAGLBSA-N	-1	0	313.331	0.459	10	30		DCEERM
C=CC[C@H](NS(=O)(=O)c1ccc(C(=O)NC)cc1)C(=O)[O-]	ZINC000159601052	545861501	/nfs/dbraw/zinc/86/15/01/545861501.db2.gz	SGVIPKOGADQUHD-NSHDSACASA-N	-1	0	312.347	0.354	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)[O-]	ZINC000275057579	212097695	/nfs/dbraw/zinc/09/76/95/212097695.db2.gz	UCOIIVKOQCQQGP-LBPRGKRZSA-N	-1	0	322.342	0.326	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)N1CCOC(C)(C)C1	ZINC000581928690	396593510	/nfs/dbraw/zinc/59/35/10/396593510.db2.gz	UYVLKQAGPMWQIM-SNVBAGLBSA-N	-1	0	306.384	0.351	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@@H](OC)C[C@]2(C)C(=O)[O-])nn1	ZINC000630308828	396981187	/nfs/dbraw/zinc/98/11/87/396981187.db2.gz	CXFUJLPPDZHOPW-IINYFYTJSA-N	-1	0	308.338	0.558	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)c1ccc(=O)n(CCCOC)n1)C(=O)[O-]	ZINC000630323119	396984716	/nfs/dbraw/zinc/98/47/16/396984716.db2.gz	ZJAIBGJHMVEPMT-GFCCVEGCSA-N	-1	0	323.349	0.429	10	30		DCEERM
C=C(C)C[C@H](NC(=O)NC[C@@H](OC)[C@H]1CCOC1)C(=O)[O-]	ZINC000630481469	397029373	/nfs/dbraw/zinc/02/93/73/397029373.db2.gz	KXLNGJFDLSMBHM-SDDRHHMPSA-N	-1	0	300.355	0.757	10	30		DCEERM
C=CCn1cc(C(=O)N[C@H](C[C@@H]2CCCOC2)C(=O)[O-])nn1	ZINC000630274059	396977683	/nfs/dbraw/zinc/97/76/83/396977683.db2.gz	XIHOPCXGIXMVGZ-WDEREUQCSA-N	-1	0	308.338	0.464	10	30		DCEERM
CCN1CC[C@H](NC(=O)c2cc(C#N)c(SC)[n-]c2=O)C1=O	ZINC000619825081	397197382	/nfs/dbraw/zinc/19/73/82/397197382.db2.gz	GNVHTOYARQRNAA-JTQLQIEISA-N	-1	0	320.374	0.731	10	30		DCEERM
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[n-]2)C1	ZINC000614518889	397462865	/nfs/dbraw/zinc/46/28/65/397462865.db2.gz	OROZCMJPXQARCN-NEPJUHHUSA-N	-1	0	321.381	0.687	10	30		DCEERM
C[C@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCC(=O)NC1	ZINC000408477327	160116891	/nfs/dbraw/zinc/11/68/91/160116891.db2.gz	OAPFSCWYOIKFKE-AWEZNQCLSA-N	-1	0	321.358	0.279	10	30		DCEERM
C=CCNC(=O)N[C@H]1CCN([C@H](C(=O)[O-])c2ccccc2)C1=O	ZINC000414628465	417292856	/nfs/dbraw/zinc/29/28/56/417292856.db2.gz	SFSNARAFKQFXPV-STQMWFEESA-N	-1	0	317.345	0.898	10	30		DCEERM
C=CC(C)(C)CCNC(=O)C(=O)N1C[C@@H]2COC[C@]2(C(=O)[O-])C1	ZINC000627280665	417329773	/nfs/dbraw/zinc/32/97/73/417329773.db2.gz	MKDLITMUOQXMHV-BDJLRTHQSA-N	-1	0	324.377	0.265	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N[C@@H]2CCCN(C)C2=O)cc1C#N	ZINC000359602310	271129421	/nfs/dbraw/zinc/12/94/21/271129421.db2.gz	RZARCZUXKGZRLT-SNVBAGLBSA-N	-1	0	320.374	0.731	10	30		DCEERM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ncccc2C#N)cn1C	ZINC000443154982	271700836	/nfs/dbraw/zinc/70/08/36/271700836.db2.gz	RKMXSAGRNPHWNL-UHFFFAOYSA-N	-1	0	319.346	0.452	10	30		DCEERM
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C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N[C@H](C(=O)[O-])c1ccn(C)n1	ZINC000576443259	341846309	/nfs/dbraw/zinc/84/63/09/341846309.db2.gz	YDDQXVVZVKEMSV-DRZSPHRISA-N	-1	0	322.365	0.826	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCCO1	ZINC000408493220	527463487	/nfs/dbraw/zinc/46/34/87/527463487.db2.gz	AAOPHZXHZXQJQI-UPJWGTAASA-N	-1	0	317.407	0.983	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCCOC1	ZINC000408503434	527465087	/nfs/dbraw/zinc/46/50/87/527465087.db2.gz	VVKTVIFWMMDXOC-UTUOFQBUSA-N	-1	0	303.380	0.593	10	30		DCEERM
C#CCSCCNC(=O)N1C[C@@H](OC)C[C@]1(C)C(=O)[O-]	ZINC000702750160	666990733	/nfs/dbraw/zinc/99/07/33/666990733.db2.gz	JDWLMSGDHYFELC-GXFFZTMASA-N	-1	0	300.380	0.626	10	30		DCEERM
C=CCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)[O-])c1=O	ZINC000073658657	191338121	/nfs/dbraw/zinc/33/81/21/191338121.db2.gz	XYQDNYOBACJSJS-UHFFFAOYSA-N	-1	0	320.301	0.451	10	30		DCEERM
C=CCOCCCC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000600832007	396953844	/nfs/dbraw/zinc/95/38/44/396953844.db2.gz	HRYKUVMSJIWXJF-UHFFFAOYSA-N	-1	0	318.333	0.187	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N2CC(O)(C3CC3)C2)cc1C#N	ZINC000357067261	416029321	/nfs/dbraw/zinc/02/93/21/416029321.db2.gz	JGPJQHASAGQIGD-UHFFFAOYSA-N	-1	0	305.359	0.978	10	30		DCEERM
C=CCSCCNC(=O)C(=O)N1CC[C@@H](C)[C@@H](C(=O)[O-])C1	ZINC000565481202	416982884	/nfs/dbraw/zinc/98/28/84/416982884.db2.gz	QCGXDIJZTKAZNR-MNOVXSKESA-N	-1	0	314.407	0.591	10	30		DCEERM
C=CC[C@@H](C)NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000527763199	417275856	/nfs/dbraw/zinc/27/58/56/417275856.db2.gz	LGKNTCWAZCTJQL-SECBINFHSA-N	-1	0	303.322	0.351	10	30		DCEERM
C=CCOC[C@H](NC(=O)[C@@H](C)NC(=O)c1ccccc1)C(=O)[O-]	ZINC000455875396	417620092	/nfs/dbraw/zinc/62/00/92/417620092.db2.gz	JNWRZQJESDOHTM-YPMHNXCESA-N	-1	0	320.345	0.577	10	30		DCEERM
C=CCn1cc(CNC(=O)N2CC[C@@H](C)[C@@H](C(=O)[O-])C2)nn1	ZINC000580188615	332993702	/nfs/dbraw/zinc/99/37/02/332993702.db2.gz	ZNNOMMCYGFIQKM-PWSUYJOCSA-N	-1	0	307.354	0.716	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)CC(C)(C)C(=O)OC	ZINC000562982222	333008803	/nfs/dbraw/zinc/00/88/03/333008803.db2.gz	HUBMTCDOAIZLMZ-VIFPVBQESA-N	-1	0	307.368	0.524	10	30		DCEERM
O=C(NCc1n[nH]c(=O)[n-]1)[C@@H]1CSCN1C(=O)C1CCC1	ZINC000330042503	336108752	/nfs/dbraw/zinc/10/87/52/336108752.db2.gz	GUQDBYJHDADXQI-QMMMGPOBSA-N	-1	0	311.367	0.668	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCCO1	ZINC000408482234	526841272	/nfs/dbraw/zinc/84/12/72/526841272.db2.gz	KIYCOVZFTDAGTI-YNEHKIRRSA-N	-1	0	317.407	0.983	10	30		DCEERM
N#Cc1ccc(CS(=O)(=O)[N-]C(=O)[C@H]2CCCOC2)cc1	ZINC000171033016	664601111	/nfs/dbraw/zinc/60/11/11/664601111.db2.gz	HBTITKOVISJLHK-ZDUSSCGKSA-N	-1	0	308.359	0.931	10	30		DCEERM
COCCNC(=O)C(C#N)=C([O-])c1ccc([N+](=O)[O-])cc1C	ZINC000171328999	664607262	/nfs/dbraw/zinc/60/72/62/664607262.db2.gz	SHQWDOVKYSZBAY-GFCCVEGCSA-N	-1	0	305.290	0.988	10	30		DCEERM
CCCCOCC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000600832031	396953952	/nfs/dbraw/zinc/95/39/52/396953952.db2.gz	KIEUQFKKJGYGPH-UHFFFAOYSA-N	-1	0	306.322	0.021	10	30		DCEERM
C=CC[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)[O-]	ZINC000159616174	545860523	/nfs/dbraw/zinc/86/05/23/545860523.db2.gz	PENYGWNKIHHSEM-VIFPVBQESA-N	-1	0	311.319	0.164	10	30		DCEERM
N#Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2[C@@H]3CCCO[C@H]23)c1	ZINC000408389293	160098546	/nfs/dbraw/zinc/09/85/46/160098546.db2.gz	IIZKIBRDWYKIPU-XQQFMLRXSA-N	-1	0	306.343	0.788	10	30		DCEERM
C=CC[C@H](CO)[N-]S(=O)(=O)c1scnc1C(=O)OC	ZINC000274190826	415334046	/nfs/dbraw/zinc/33/40/46/415334046.db2.gz	RGUNMJDYEFZMRA-SSDOTTSWSA-N	-1	0	306.365	0.145	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cn(CC)c(C)n1	ZINC000556714869	416716317	/nfs/dbraw/zinc/71/63/17/416716317.db2.gz	XNAPTBZCXSANPW-JTQLQIEISA-N	-1	0	301.368	0.909	10	30		DCEERM
C=C(C)CN(CC)C(=O)C(=O)N1CC[C@@](COC)(C(=O)[O-])C1	ZINC000633062053	417337624	/nfs/dbraw/zinc/33/76/24/417337624.db2.gz	NVJWVZBJCNBUJX-OAHLLOKOSA-N	-1	0	312.366	0.361	10	30		DCEERM
C=C[C@H]1CCCCN1C(=O)C(=O)N1CC[C@](COC)(C(=O)[O-])C1	ZINC000633067730	417340040	/nfs/dbraw/zinc/34/00/40/417340040.db2.gz	RIBLYHRMQIFXJY-LRDDRELGSA-N	-1	0	324.377	0.503	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)C[C@@H](OCC)C1CC1)C(=O)[O-]	ZINC000629295726	417773819	/nfs/dbraw/zinc/77/38/19/417773819.db2.gz	OAXZDCKEBLUMMY-VXGBXAGGSA-N	-1	0	303.380	0.588	10	30		DCEERM
CC(C)(C)n1cnc(=NC(=O)N=c2ccn(CCC#N)[nH]2)[n-]1	ZINC000527309761	335646772	/nfs/dbraw/zinc/64/67/72/335646772.db2.gz	SWULUYFQUMJDFR-UHFFFAOYSA-N	-1	0	302.342	0.631	10	30		DCEERM
C=CCC[C@@H](NC(=O)Cn1nnc(-c2ccccc2)n1)C(=O)[O-]	ZINC000262868193	527438801	/nfs/dbraw/zinc/43/88/01/527438801.db2.gz	JHGPEKHKJMVQRX-GFCCVEGCSA-N	-1	0	315.333	0.876	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-]	ZINC000159611389	545860741	/nfs/dbraw/zinc/86/07/41/545860741.db2.gz	DXZXHMQLFQCFEM-GFCCVEGCSA-N	-1	0	312.347	0.953	10	30		DCEERM
C#Cc1cccc(NC(=O)C(=O)NCC2(C(=O)[O-])CCC2)c1	ZINC000737495159	667610922	/nfs/dbraw/zinc/61/09/22/667610922.db2.gz	ILZDDBILHOPLDD-UHFFFAOYSA-N	-1	0	300.314	0.978	10	30		DCEERM
C=CCN(CCc1ccco1)C(=O)c1cnc([O-])n(C)c1=O	ZINC000272615394	210015938	/nfs/dbraw/zinc/01/59/38/210015938.db2.gz	LBBNWKAWIAXACU-UHFFFAOYSA-N	-1	0	303.318	0.950	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)cn1	ZINC000228697502	395872588	/nfs/dbraw/zinc/87/25/88/395872588.db2.gz	JRMBSVLOMCJBCG-ZJUUUORDSA-N	-1	0	309.347	0.875	10	30		DCEERM
C=CCC[C@H](CO)[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000594782642	396514200	/nfs/dbraw/zinc/51/42/00/396514200.db2.gz	GPWBVNYSZVNLSF-SECBINFHSA-N	-1	0	301.324	0.595	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)N1CCOC(C)(C)C1	ZINC000581928689	396593597	/nfs/dbraw/zinc/59/35/97/396593597.db2.gz	UYVLKQAGPMWQIM-JTQLQIEISA-N	-1	0	306.384	0.351	10	30		DCEERM
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCCOC1	ZINC000408501700	526760170	/nfs/dbraw/zinc/76/01/70/526760170.db2.gz	PRTSPSGFKFCMEF-AVGNSLFASA-N	-1	0	317.407	0.983	10	30		DCEERM
COCC[C@@H](NS(=O)(=O)Cc1ccccc1C#N)C(=O)[O-]	ZINC000052785964	657975612	/nfs/dbraw/zinc/97/56/12/657975612.db2.gz	JAYAGDIHUGSLRS-GFCCVEGCSA-N	-1	0	312.347	0.467	10	30		DCEERM
C#CC[C@H](NC(=O)[C@@H]1CCCO[C@H]1c1nccn1CC)C(=O)[O-]	ZINC000910047995	663840222	/nfs/dbraw/zinc/84/02/22/663840222.db2.gz	BISBLMOJDIVKDZ-FRRDWIJNSA-N	-1	0	319.361	0.963	10	30		DCEERM
C=CCN(CC(F)(F)F)C(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000730534011	664789542	/nfs/dbraw/zinc/78/95/42/664789542.db2.gz	SBVFAYYSQILFFU-UHFFFAOYSA-N	-1	0	315.255	0.648	10	30		DCEERM
C=CCC[C@@H](CO)NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000320184719	775321121	/nfs/dbraw/zinc/32/11/21/775321121.db2.gz	SYGJXQRIIZBDFO-VIFPVBQESA-N	-1	0	316.335	0.906	10	30		DCEERM
CCn1c(=O)c(=CNc2ccccc2)sc1=C(C#N)C(=O)[O-]	ZINC000253533667	202896077	/nfs/dbraw/zinc/89/60/77/202896077.db2.gz	SWLRONFWCBZUSI-UHFFFAOYSA-N	-1	0	315.354	0.539	10	30		DCEERM
C=CCCO[C@@H](C)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000600831897	396953873	/nfs/dbraw/zinc/95/38/73/396953873.db2.gz	GIZGZEIFCHCLQC-JTQLQIEISA-N	-1	0	318.333	0.185	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)CN1c2ccccc2OCC1=O)C(=O)[O-]	ZINC000630316725	396983766	/nfs/dbraw/zinc/98/37/66/396983766.db2.gz	GYGGHFNZLAAUMU-LLVKDONJSA-N	-1	0	318.329	0.948	10	30		DCEERM
C=CCOC[C@@H](NC(=O)NC[C@H]1CCC(C)(C)O1)C(=O)[O-]	ZINC000578851933	397491396	/nfs/dbraw/zinc/49/13/96/397491396.db2.gz	NOWCLMQZBPMEJT-GHMZBOCLSA-N	-1	0	300.355	0.899	10	30		DCEERM
C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1c[n-]n2c1nccc2=O	ZINC000621989872	417362497	/nfs/dbraw/zinc/36/24/97/417362497.db2.gz	YRSCVDYOKUPUIQ-ZWNOBZJWSA-N	-1	0	302.334	0.734	10	30		DCEERM
C=CC[C@@H](CO)CN=c1nn[n-]n1Cc1ccc(OC)cc1	ZINC000631192868	417837663	/nfs/dbraw/zinc/83/76/63/417837663.db2.gz	QSQKKVODGPFIIR-CYBMUJFWSA-N	-1	0	303.366	0.748	10	30		DCEERM
C#CCO[C@H](C)C(=O)Nc1cc2c(cc1O)n(C)c(=O)n2C	ZINC000296191685	335140507	/nfs/dbraw/zinc/14/05/07/335140507.db2.gz	UVUXBIQPBWZBGL-SECBINFHSA-N	-1	0	303.318	0.559	10	30		DCEERM
C=CCC[C@H](NC(=O)CNC(=O)c1ccc(OC)cc1)C(=O)[O-]	ZINC000448989852	338581895	/nfs/dbraw/zinc/58/18/95/338581895.db2.gz	GAJVWSCAHYCEME-ZDUSSCGKSA-N	-1	0	320.345	0.961	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)CC1(CC(=O)OC)CC1	ZINC000576204785	341833062	/nfs/dbraw/zinc/83/30/62/341833062.db2.gz	ZTJBMHAXHGAHDB-JTQLQIEISA-N	-1	0	319.379	0.669	10	30		DCEERM
C=CCC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(C)CC2)C1	ZINC000722898813	658135358	/nfs/dbraw/zinc/13/53/58/658135358.db2.gz	WTKNUNDAJPIOOA-UHFFFAOYSA-N	-1	0	302.396	0.926	10	30		DCEERM
C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc(=O)[nH][n-]1	ZINC000732278323	664911413	/nfs/dbraw/zinc/91/14/13/664911413.db2.gz	ICSAMVPMPBMJMG-UHFFFAOYSA-N	-1	0	302.290	0.985	10	30		DCEERM
N#CC1CCN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)CC1	ZINC000694503759	976694578	/nfs/dbraw/zinc/69/45/78/976694578.db2.gz	DCSISUGUPTZAFA-UHFFFAOYSA-N	-1	0	301.368	0.263	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)C(=O)N2CC[C@H](C)[C@H](C(=O)[O-])C2)C1	ZINC000629780017	396830637	/nfs/dbraw/zinc/83/06/37/396830637.db2.gz	NEFQKQSUFGWZFS-YNEHKIRRSA-N	-1	0	308.378	0.980	10	30		DCEERM
C=C(C)C[C@H](NC(=O)CNC(=O)NCc1ccco1)C(=O)[O-]	ZINC000630326691	396984505	/nfs/dbraw/zinc/98/45/05/396984505.db2.gz	RVAHCLNKJPAOGE-NSHDSACASA-N	-1	0	309.322	0.614	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)[O-]	ZINC000630319038	396984875	/nfs/dbraw/zinc/98/48/75/396984875.db2.gz	QVYKBQIGYWAUIN-SNVBAGLBSA-N	-1	0	303.322	0.890	10	30		DCEERM
C=C(C)COCCNC(=O)N1C[C@@H](OC)C[C@]1(C)C(=O)[O-]	ZINC000630479228	397028171	/nfs/dbraw/zinc/02/81/71/397028171.db2.gz	JRDGQIMOSJVYFU-SMDDNHRTSA-N	-1	0	300.355	0.853	10	30		DCEERM
C=CCOC[C@H]([N-]S(=O)(=O)[C@@H]1CCOC[C@@H]1C)C(=O)OC	ZINC000603328198	397597645	/nfs/dbraw/zinc/59/76/45/397597645.db2.gz	UUYXLRBMPODMPU-SDDRHHMPSA-N	-1	0	321.395	0.075	10	30		DCEERM
CCN(C)C(=O)CNC(=O)c1cc(C#N)c(SC)[n-]c1=O	ZINC000360980554	416418068	/nfs/dbraw/zinc/41/80/68/416418068.db2.gz	YGNKBMJXWUYUJF-UHFFFAOYSA-N	-1	0	308.363	0.589	10	30		DCEERM
Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000070430280	301489200	/nfs/dbraw/zinc/48/92/00/301489200.db2.gz	WEJFXPALOGNAJC-WDEREUQCSA-N	-1	0	310.331	0.075	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@H](OC)C[C@H]2CC(=O)[O-])nn1	ZINC000425258786	534810864	/nfs/dbraw/zinc/81/08/64/534810864.db2.gz	RNOAJTRGQWMDND-WDEREUQCSA-N	-1	0	308.338	0.558	10	30		DCEERM
C=CCOC[C@@H](NC(=O)[C@H]1CC(=O)Nc2ccccc21)C(=O)[O-]	ZINC000263126153	526789968	/nfs/dbraw/zinc/78/99/68/526789968.db2.gz	VRANCHQCGALPFZ-WCQYABFASA-N	-1	0	318.329	0.884	10	30		DCEERM
C=CC[C@@H](CO)NC(=O)c1cc(F)ccc1[N-]S(C)(=O)=O	ZINC000185898705	527097978	/nfs/dbraw/zinc/09/79/78/527097978.db2.gz	KUYMFQZWLFNLAU-JTQLQIEISA-N	-1	0	316.354	0.864	10	30		DCEERM
C=CCC[C@H](CO)NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000320184717	775321509	/nfs/dbraw/zinc/32/15/09/775321509.db2.gz	SYGJXQRIIZBDFO-SECBINFHSA-N	-1	0	316.335	0.906	10	30		DCEERM
C[C@](O)(CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)C(=O)[O-]	ZINC000263462977	396217130	/nfs/dbraw/zinc/21/71/30/396217130.db2.gz	FFMIYZABOLRQEM-NSHDSACASA-N	-1	0	318.738	0.326	10	30		DCEERM
C=CCOCCC[N-]S(=O)(=O)c1scnc1C(=O)OC	ZINC000594849502	396528120	/nfs/dbraw/zinc/52/81/20/396528120.db2.gz	BRNJIIKUZMIKSW-UHFFFAOYSA-N	-1	0	320.392	0.801	10	30		DCEERM
Cn1cccc(N=C([O-])N2CC[C@H]3OCCN(C)[C@H]3C2)c1=O	ZINC000329054684	396837612	/nfs/dbraw/zinc/83/76/12/396837612.db2.gz	XLBWJRCYPAUERL-QWHCGFSZSA-N	-1	0	306.366	0.336	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)c1ccc(S(=O)(=O)NC)o1)C(=O)[O-]	ZINC000630327327	396984619	/nfs/dbraw/zinc/98/46/19/396984619.db2.gz	ZFBQJEFGMWJBFH-MRVPVSSYSA-N	-1	0	316.335	0.337	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)NCCCO[C@@H]1CCOC1)C(=O)[O-]	ZINC000630479710	397028186	/nfs/dbraw/zinc/02/81/86/397028186.db2.gz	UAAKGYLTRLMSBO-VXGBXAGGSA-N	-1	0	300.355	0.901	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)CCn2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000602187336	397337290	/nfs/dbraw/zinc/33/72/90/397337290.db2.gz	GANWAOTVRWQSOP-LLVKDONJSA-N	-1	0	302.334	0.635	10	30		DCEERM
C[C@@H]1CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)C1	ZINC000408126315	160043068	/nfs/dbraw/zinc/04/30/68/160043068.db2.gz	MUGUHQYBBJPLDS-CABZTGNLSA-N	-1	0	321.358	0.278	10	30		DCEERM
C=CCOC[C@@H]([N-]S(=O)(=O)CC(C)(C)OC)C(=O)OC	ZINC000349629722	416256356	/nfs/dbraw/zinc/25/63/56/416256356.db2.gz	URTOGKHEBPRQIS-SNVBAGLBSA-N	-1	0	309.384	0.075	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000566723062	417052695	/nfs/dbraw/zinc/05/26/95/417052695.db2.gz	SXOQBAGWKNYGPK-QMMMGPOBSA-N	-1	0	317.319	0.764	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N[C@H]2CCCN(C)C2=O)cc1C#N	ZINC000359602308	271130044	/nfs/dbraw/zinc/13/00/44/271130044.db2.gz	RZARCZUXKGZRLT-JTQLQIEISA-N	-1	0	320.374	0.731	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC000408477544	526841552	/nfs/dbraw/zinc/84/15/52/526841552.db2.gz	AWEDBRFFWJWOSM-IJLUTSLNSA-N	-1	0	303.380	0.593	10	30		DCEERM
COCCCNC(=O)C(C#N)=C([O-])c1cnn2ccc(C)nc12	ZINC000171034731	664601098	/nfs/dbraw/zinc/60/10/98/664601098.db2.gz	IVDMKZRHUCEIFN-NSHDSACASA-N	-1	0	315.333	0.513	10	30		DCEERM
COCCNC(=O)C(C#N)=C([O-])c1ccc([N+](=O)[O-])cc1C	ZINC000171329003	664607249	/nfs/dbraw/zinc/60/72/49/664607249.db2.gz	SHQWDOVKYSZBAY-LBPRGKRZSA-N	-1	0	305.290	0.988	10	30		DCEERM
C=CCOCCNS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000380015309	1157996952	/nfs/dbraw/zinc/99/69/52/1157996952.db2.gz	FIDZFOHLXNAQRI-UHFFFAOYSA-N	-1	0	302.308	0.781	10	30		DCEERM
C=CCC[C@H](NS(=O)(=O)c1cnc(C)c(C#N)c1)C(=O)[O-]	ZINC000316721063	774982938	/nfs/dbraw/zinc/98/29/38/774982938.db2.gz	XYIKGFDFLQQUII-LBPRGKRZSA-N	-1	0	309.347	0.959	10	30		DCEERM
C=CC[C@@H](CO)[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-]	ZINC000273537949	395928125	/nfs/dbraw/zinc/92/81/25/395928125.db2.gz	SIZUVSYCSKWOPL-QMMMGPOBSA-N	-1	0	304.299	0.949	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1cccc(C(=O)OC)c1)C(=O)[O-]	ZINC000159611649	396069189	/nfs/dbraw/zinc/06/91/89/396069189.db2.gz	BISYVRKXEZQASN-LLVKDONJSA-N	-1	0	313.331	0.781	10	30		DCEERM
C=CCOC[C@@H](NC(=O)NCC[C@H]1CCCOC1)C(=O)[O-]	ZINC000630484230	397029978	/nfs/dbraw/zinc/02/99/78/397029978.db2.gz	WFPLSSMLNDBLSM-VXGBXAGGSA-N	-1	0	300.355	0.758	10	30		DCEERM
Cn1cc(C#N)c(=NC(=O)N=c2cc([C@@H]3CCCO3)[nH][nH]2)[n-]1	ZINC000619320051	397118863	/nfs/dbraw/zinc/11/88/63/397118863.db2.gz	ACDYHVAYDOWKNU-JTQLQIEISA-N	-1	0	301.310	0.354	10	30		DCEERM
N#Cc1cccc(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)c1	ZINC000408389291	160098364	/nfs/dbraw/zinc/09/83/64/160098364.db2.gz	IIZKIBRDWYKIPU-JHJVBQTASA-N	-1	0	306.343	0.788	10	30		DCEERM
O=C([O-])c1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1	ZINC000027720173	415172650	/nfs/dbraw/zinc/17/26/50/415172650.db2.gz	VSYDHFFPGUUAIW-NTEUORMPSA-N	-1	0	321.314	0.331	10	30		DCEERM
C=CCCn1cc(CNS(=O)(=O)c2ccnn2CC)nn1	ZINC000632636072	417210422	/nfs/dbraw/zinc/21/04/22/417210422.db2.gz	ZTQPHQFJARFEMC-UHFFFAOYSA-N	-1	0	310.383	0.549	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1cnccc1OCC)C(=O)[O-]	ZINC000574089974	417478872	/nfs/dbraw/zinc/47/88/72/417478872.db2.gz	SDIHCLHCBHWJFG-JTQLQIEISA-N	-1	0	312.347	0.625	10	30		DCEERM
C=CC[C@H](CO)CN=c1nn[n-]n1Cc1ccc(OC)cc1	ZINC000631192870	417838965	/nfs/dbraw/zinc/83/89/65/417838965.db2.gz	QSQKKVODGPFIIR-ZDUSSCGKSA-N	-1	0	303.366	0.748	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N2CCSC[C@@H]2C(=O)[O-])cc1	ZINC000110297160	303198153	/nfs/dbraw/zinc/19/81/53/303198153.db2.gz	BGLYYVQDKDVUIA-LLVKDONJSA-N	-1	0	312.372	0.749	10	30		DCEERM
C=CCn1cc(CNC(=O)N2CC[C@@H](C)[C@H](C(=O)[O-])C2)nn1	ZINC000580188617	332993623	/nfs/dbraw/zinc/99/36/23/332993623.db2.gz	ZNNOMMCYGFIQKM-ZYHUDNBSSA-N	-1	0	307.354	0.716	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1cccc(N(C)C)c1)C(=O)[O-]	ZINC000580469379	337680436	/nfs/dbraw/zinc/68/04/36/337680436.db2.gz	XTLDCBKJMWLBSS-ZDUSSCGKSA-N	-1	0	310.375	0.898	10	30		DCEERM
C=CCCOCCNC(=O)C(=O)N1CC[C@H](C)[C@@H](C(=O)[O-])C1	ZINC000516181947	338006082	/nfs/dbraw/zinc/00/60/82/338006082.db2.gz	CDEBPKKFDQTIAR-RYUDHWBXSA-N	-1	0	312.366	0.265	10	30		DCEERM
C=CCC[C@@H](NC(=O)CNC(=O)c1ccc(OC)cc1)C(=O)[O-]	ZINC000448989851	338581867	/nfs/dbraw/zinc/58/18/67/338581867.db2.gz	GAJVWSCAHYCEME-CYBMUJFWSA-N	-1	0	320.345	0.961	10	30		DCEERM
C=CCOC[C@H](NS(=O)(=O)[C@@H]1CCO[C@@H](C)C1)C(=O)[O-]	ZINC000576940414	341870899	/nfs/dbraw/zinc/87/08/99/341870899.db2.gz	OAFBKPXBBWOHSN-AXFHLTTASA-N	-1	0	307.368	0.129	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@@H](OC)C[C@H]2CC(=O)[O-])nn1	ZINC000425258785	534811897	/nfs/dbraw/zinc/81/18/97/534811897.db2.gz	RNOAJTRGQWMDND-QWRGUYRKSA-N	-1	0	308.338	0.558	10	30		DCEERM
C=CCC[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)C(=O)[O-]	ZINC000263032203	527437935	/nfs/dbraw/zinc/43/79/35/527437935.db2.gz	ZAKZHWLMUSKZFT-LLVKDONJSA-N	-1	0	303.318	0.865	10	30		DCEERM
C=CCC[C@@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)[O-]	ZINC000262996422	527438793	/nfs/dbraw/zinc/43/87/93/527438793.db2.gz	VVLJTDNWKSVCJP-CYBMUJFWSA-N	-1	0	315.329	0.932	10	30		DCEERM
Cn1nccc1CCC(=O)[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000122763862	659804509	/nfs/dbraw/zinc/80/45/09/659804509.db2.gz	BAKSLMJLICLUMT-UHFFFAOYSA-N	-1	0	318.358	0.729	10	30		DCEERM
C=CCN(CC(=O)[O-])C(=O)Cn1nnc(-c2ccccc2)n1	ZINC000191273040	669998926	/nfs/dbraw/zinc/99/89/26/669998926.db2.gz	MWMGWIITNABLNN-UHFFFAOYSA-N	-1	0	301.306	0.439	10	30		DCEERM
C=CCC[C@@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000316507057	774959944	/nfs/dbraw/zinc/95/99/44/774959944.db2.gz	XPCMNXCTBIGPDZ-NXEZZACHSA-N	-1	0	304.368	0.234	10	30		DCEERM
CO[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)s2)C1	ZINC000230323288	395880170	/nfs/dbraw/zinc/88/01/70/395880170.db2.gz	FKOZYPYQKPPZGM-VXNVDRBHSA-N	-1	0	316.360	0.482	10	30		DCEERM
Cn1cccc(N=C([O-])N2CC[C@@H]3OCCN(C)[C@H]3C2)c1=O	ZINC000329054704	396837765	/nfs/dbraw/zinc/83/77/65/396837765.db2.gz	XLBWJRCYPAUERL-STQMWFEESA-N	-1	0	306.366	0.336	10	30		DCEERM
C=C(C)C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C(=O)[O-]	ZINC000630321568	396984748	/nfs/dbraw/zinc/98/47/48/396984748.db2.gz	KAMMNIGMWXQRGQ-QWRGUYRKSA-N	-1	0	318.395	0.194	10	30		DCEERM
C=C(C)COCCNC(=O)N1C[C@H](OC)C[C@]1(C)C(=O)[O-]	ZINC000630479225	397028569	/nfs/dbraw/zinc/02/85/69/397028569.db2.gz	JRDGQIMOSJVYFU-BXUZGUMPSA-N	-1	0	300.355	0.853	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	ZINC000566723066	417051619	/nfs/dbraw/zinc/05/16/19/417051619.db2.gz	TYBOAAPDCXGFBS-GARJFASQSA-N	-1	0	306.384	0.349	10	30		DCEERM
C=CCOCCCNC(=O)C(=O)N1CC[C@H](C(=O)[O-])[C@@H](C)C1	ZINC000627279244	417329681	/nfs/dbraw/zinc/32/96/81/417329681.db2.gz	JHCDXVLPIDPNBV-RYUDHWBXSA-N	-1	0	312.366	0.265	10	30		DCEERM
C=CCCn1cc(C(=O)N2CCC(c3n[nH]c(=O)[n-]3)CC2)nn1	ZINC000572883626	417462559	/nfs/dbraw/zinc/46/25/59/417462559.db2.gz	PLSKVBDKOVTXPG-UHFFFAOYSA-N	-1	0	317.353	0.698	10	30		DCEERM
C=CCC(CC=C)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530270705	417560323	/nfs/dbraw/zinc/56/03/23/417560323.db2.gz	RVNIEERBHSGKSJ-UHFFFAOYSA-N	-1	0	314.345	0.972	10	30		DCEERM
C=CCC[C@H](NC(=O)c1cnc([O-])n(C)c1=O)C(=O)OCC	ZINC000456630939	417659133	/nfs/dbraw/zinc/65/91/33/417659133.db2.gz	RFRVGWSCHAHYLV-JTQLQIEISA-N	-1	0	309.322	0.114	10	30		DCEERM
C=CCS(=O)(=O)[N-]C(=O)c1cc(C)n(C2CCOCC2)n1	ZINC000528973487	340741310	/nfs/dbraw/zinc/74/13/10/340741310.db2.gz	KGYNKRJJXOHJIC-UHFFFAOYSA-N	-1	0	313.379	0.789	10	30		DCEERM
C=CCC[C@@H](NC(=O)[C@H]1CSCN1C(=O)CC)C(=O)[O-]	ZINC000262983927	527444555	/nfs/dbraw/zinc/44/45/55/527444555.db2.gz	UNQMJRQMHKELKY-NXEZZACHSA-N	-1	0	300.380	0.834	10	30		DCEERM
C=CC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)[O-]	ZINC000159611254	545860366	/nfs/dbraw/zinc/86/03/66/545860366.db2.gz	DXZXHMQLFQCFEM-LBPRGKRZSA-N	-1	0	312.347	0.953	10	30		DCEERM
Cn1cc(CC(=O)[N-]S(=O)(=O)Cc2ccc(C#N)cc2)cn1	ZINC000171326585	664607315	/nfs/dbraw/zinc/60/73/15/664607315.db2.gz	KDLIJBSBMLNFRS-UHFFFAOYSA-N	-1	0	318.358	0.480	10	30		DCEERM
C=CCN(CC(=O)[O-])C(=O)/C=C/c1cncc(C(=O)NC)c1	ZINC000737527377	667616396	/nfs/dbraw/zinc/61/63/96/667616396.db2.gz	OSDYCZVTMJLLIO-SNAWJCMRSA-N	-1	0	303.318	0.554	10	30		DCEERM
N#Cc1ccc([N-]S(=O)(=O)c2cccc(C(N)=O)c2)nc1	ZINC000174002378	237169264	/nfs/dbraw/zinc/16/92/64/237169264.db2.gz	JRPVSWJNBGGDJL-UHFFFAOYSA-N	-1	0	302.315	0.853	10	30		DCEERM
CO[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)cc2)C1	ZINC000021802409	182290585	/nfs/dbraw/zinc/29/05/85/182290585.db2.gz	WYHTWWIAGZDGDQ-ZYHUDNBSSA-N	-1	0	310.331	0.421	10	30		DCEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-]	ZINC000126026689	395909484	/nfs/dbraw/zinc/90/94/84/395909484.db2.gz	MYEFEHQFHLZJMJ-LHLIQPBNSA-N	-1	0	318.738	0.324	10	30		DCEERM
COCC[C@@H](NS(=O)(=O)c1cc(C#N)ccc1C)C(=O)[O-]	ZINC000070430393	396101045	/nfs/dbraw/zinc/10/10/45/396101045.db2.gz	OUFHEYCFAAGSDC-LLVKDONJSA-N	-1	0	312.347	0.635	10	30		DCEERM
C=CCOC[C@H](NC(=O)NCC[C@H]1CCCOC1)C(=O)[O-]	ZINC000630484226	397029946	/nfs/dbraw/zinc/02/99/46/397029946.db2.gz	WFPLSSMLNDBLSM-NEPJUHHUSA-N	-1	0	300.355	0.758	10	30		DCEERM
C[C@H](NC(=O)CC#N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027418574	415174301	/nfs/dbraw/zinc/17/43/01/415174301.db2.gz	POVWJNYXUGURIN-JQWIXIFHSA-N	-1	0	303.318	0.217	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)NC[C@H]2CCC[C@H]2C(=O)[O-])cn1	ZINC000228698194	416327850	/nfs/dbraw/zinc/32/78/50/416327850.db2.gz	FQLKLVFQKNULFM-BXKDBHETSA-N	-1	0	309.347	0.732	10	30		DCEERM
CCCCCCCCO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O	ZINC000616626187	417084014	/nfs/dbraw/zinc/08/40/14/417084014.db2.gz	SYLNWYZPTDDGMH-GHMOJZLGSA-N	-1	0	306.355	0.256	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc2c(c1)N(C)CC2	ZINC000547902775	341238941	/nfs/dbraw/zinc/23/89/41/341238941.db2.gz	JECLPNYBOQMSQE-UHFFFAOYSA-N	-1	0	310.375	0.940	10	30		DCEERM
C=CCC1(C(=O)Nc2n[n-]c(S(C)(=O)=O)n2)CCOCC1	ZINC000425139815	534596847	/nfs/dbraw/zinc/59/68/47/534596847.db2.gz	DISHPEAUBCTKNG-UHFFFAOYSA-N	-1	0	314.367	0.520	10	30		DCEERM
C=CC[C@@H](CO)NC(=O)c1ccc2c(c1)[n-]c(=S)[nH]c2=O	ZINC000185383522	666415736	/nfs/dbraw/zinc/41/57/36/666415736.db2.gz	ZRUHVUCPJBVEJV-VIFPVBQESA-N	-1	0	305.359	0.879	10	30		DCEERM
N#C[C@@H]1CN(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)CCO1	ZINC000093932381	1175685916	/nfs/dbraw/zinc/68/59/16/1175685916.db2.gz	NCJFRAGRLDMSFR-MRVPVSSYSA-N	-1	0	313.291	0.213	10	30		DCEERM
C=CCC[C@H](NS(=O)(=O)c1c(Cl)cnn1C)C(=O)[O-]	ZINC000315753366	774880256	/nfs/dbraw/zinc/88/02/56/774880256.db2.gz	ALBNZWRXJCXQEZ-QMMMGPOBSA-N	-1	0	307.759	0.771	10	30		DCEERM
C#CCOCCN(C)S(=O)(=O)c1csc(C(=O)[O-])c1	ZINC000688018328	976161982	/nfs/dbraw/zinc/16/19/82/976161982.db2.gz	SEMXOVURGICXKC-UHFFFAOYSA-N	-1	0	303.361	0.717	10	30		DCEERM
C=CCCSCCNC(=O)N1C[C@H](O)C[C@H](C(=O)[O-])C1	ZINC000696081774	976808556	/nfs/dbraw/zinc/80/85/56/976808556.db2.gz	FXEAVNHOVLDHPF-WDEREUQCSA-N	-1	0	302.396	0.773	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1c(C)nn(C)c1Cl	ZINC000275350230	212286172	/nfs/dbraw/zinc/28/61/72/212286172.db2.gz	SUQOVTRLKXRXBA-UHFFFAOYSA-N	-1	0	307.759	0.643	10	30		DCEERM
CN1C(=O)N(CC(=O)[N-]S(C)(=O)=O)C(=O)C12CCCCC2	ZINC000048480031	395815761	/nfs/dbraw/zinc/81/57/61/395815761.db2.gz	MKHNGJZVYDCCIV-UHFFFAOYSA-N	-1	0	317.367	0.499	10	30		DCEERM
Cc1cc(C(=O)[N-]S(=O)(=O)c2c(C)nn(C)c2C)nn1C	ZINC000077506401	396224845	/nfs/dbraw/zinc/22/48/45/396224845.db2.gz	AEECHQPUOWYWMH-UHFFFAOYSA-N	-1	0	311.367	0.772	10	30		DCEERM
C=CCOCCNC(=O)N[C@@H](C[C@@H]1CCCOC1)C(=O)[O-]	ZINC000630479062	397028622	/nfs/dbraw/zinc/02/86/22/397028622.db2.gz	CCQFWHANLCZPMA-RYUDHWBXSA-N	-1	0	300.355	0.758	10	30		DCEERM
N#CCCCS(=O)(=O)[N-]C(=O)c1cccc(-n2cncn2)c1	ZINC000181290149	665527071	/nfs/dbraw/zinc/52/70/71/665527071.db2.gz	GSQHVICNNMODKS-UHFFFAOYSA-N	-1	0	319.346	0.631	10	30		DCEERM
C#CCSCCNS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000231956147	1180558029	/nfs/dbraw/zinc/55/80/29/1180558029.db2.gz	DSOBOSFOCKTONN-UHFFFAOYSA-N	-1	0	316.360	0.945	10	30		DCEERM
O=C([O-])C[C@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)NC1=O	ZINC000038193551	395731486	/nfs/dbraw/zinc/73/14/86/395731486.db2.gz	LMSUOHVDSOQMOE-JHFYRWCBSA-N	-1	0	322.302	0.991	10	30		DCEERM
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)s2)C1	ZINC000230323286	395880057	/nfs/dbraw/zinc/88/00/57/395880057.db2.gz	FKOZYPYQKPPZGM-CBAPKCEASA-N	-1	0	316.360	0.482	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)NCCCO[C@H]1CCOC1)C(=O)[O-]	ZINC000630479708	397028706	/nfs/dbraw/zinc/02/87/06/397028706.db2.gz	UAAKGYLTRLMSBO-NWDGAFQWSA-N	-1	0	300.355	0.901	10	30		DCEERM
C=C(C)C[C@@H](NC(C)=O)C(=O)Nc1ncc(C(=O)OCC)[n-]1	ZINC000598847598	397301228	/nfs/dbraw/zinc/30/12/28/397301228.db2.gz	NAXIQKBZHKHXLP-SNVBAGLBSA-N	-1	0	308.338	0.996	10	30		DCEERM
C[C@@](O)(CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)C(=O)[O-]	ZINC000263462976	158880587	/nfs/dbraw/zinc/88/05/87/158880587.db2.gz	FFMIYZABOLRQEM-LLVKDONJSA-N	-1	0	318.738	0.326	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)[O-]	ZINC000541931116	416618740	/nfs/dbraw/zinc/61/87/40/416618740.db2.gz	UIPVTSKIUWPIFI-ZETCQYMHSA-N	-1	0	318.332	0.801	10	30		DCEERM
C=CCCn1cc(CNS(=O)(=O)c2cnc3n2CCC3)nn1	ZINC000632636071	417208171	/nfs/dbraw/zinc/20/81/71/417208171.db2.gz	ZSJHULUXFPEOEI-UHFFFAOYSA-N	-1	0	322.394	0.475	10	30		DCEERM
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@H](C(=O)[O-])c1ccn(C)n1	ZINC000576443262	417609752	/nfs/dbraw/zinc/60/97/52/417609752.db2.gz	YDDQXVVZVKEMSV-WXHSDQCUSA-N	-1	0	322.365	0.826	10	30		DCEERM
C=CCOCCCNC(=O)c1ccc([N-]S(C)(=O)=O)nc1	ZINC000628088195	417570585	/nfs/dbraw/zinc/57/05/85/417570585.db2.gz	YMEWMGNKETWNDK-UHFFFAOYSA-N	-1	0	313.379	0.776	10	30		DCEERM
C=CCn1cc(C(=O)N=c2nc(C3CCOCC3)[n-]s2)nn1	ZINC000629105097	417744276	/nfs/dbraw/zinc/74/42/76/417744276.db2.gz	LVFWSBVBDZGFRC-UHFFFAOYSA-N	-1	0	320.378	0.884	10	30		DCEERM
C=CCCOCCNC(=O)C(=O)N1CC[C@@H](C)[C@@H](C(=O)[O-])C1	ZINC000516181945	338006009	/nfs/dbraw/zinc/00/60/09/338006009.db2.gz	CDEBPKKFDQTIAR-NEPJUHHUSA-N	-1	0	312.366	0.265	10	30		DCEERM
C=CCOC[C@H](NC(=O)CN1CCc2ccccc21)C(=O)[O-]	ZINC000263096333	526803339	/nfs/dbraw/zinc/80/33/39/526803339.db2.gz	TUFQCTFFAXAHFN-ZDUSSCGKSA-N	-1	0	304.346	0.821	10	30		DCEERM
C=CCC[C@@H](NC(=O)[C@@H]1CSCN1C(=O)CC)C(=O)[O-]	ZINC000262983930	527442963	/nfs/dbraw/zinc/44/29/63/527442963.db2.gz	UNQMJRQMHKELKY-ZJUUUORDSA-N	-1	0	300.380	0.834	10	30		DCEERM
N#Cc1cc(F)cc(S(=O)(=O)N2CSC[C@@H]2C(=O)[O-])c1	ZINC000718531664	685305080	/nfs/dbraw/zinc/30/50/80/685305080.db2.gz	HWJJRRWGUSREGN-SNVBAGLBSA-N	-1	0	316.335	0.846	10	30		DCEERM
CCn1c(=O)/c(=C\Nc2ccccc2)s/c1=C(/C#N)C(=O)[O-]	ZINC000100005024	193792992	/nfs/dbraw/zinc/79/29/92/193792992.db2.gz	SWLRONFWCBZUSI-NTVQHCSCSA-N	-1	0	315.354	0.539	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000594785919	396515058	/nfs/dbraw/zinc/51/50/58/396515058.db2.gz	VLBABISXANFFBS-ONGXEEELSA-N	-1	0	313.335	0.859	10	30		DCEERM
C=C(C)C[C@H](NC(=O)CS(=O)(=O)N(CC)CC)C(=O)[O-]	ZINC000630323961	396984820	/nfs/dbraw/zinc/98/48/20/396984820.db2.gz	CITSMHCVCGRFAN-JTQLQIEISA-N	-1	0	306.384	0.194	10	30		DCEERM
C=C1C[C@H]2CC[C@@H](C1)N2C(=O)CCn1cc(C#N)c(=O)[n-]c1=O	ZINC000602189952	397337816	/nfs/dbraw/zinc/33/78/16/397337816.db2.gz	VDTMCULCHUTHIQ-BETUJISGSA-N	-1	0	314.345	0.920	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(C)c(C(N)=O)c1)C(=O)[O-]	ZINC000159596752	545861557	/nfs/dbraw/zinc/86/15/57/545861557.db2.gz	IGVFEBSJBICFGB-LLVKDONJSA-N	-1	0	312.347	0.402	10	30		DCEERM
C[N@@H+]1CC[C@H]2OCCN(C(=O)c3ccc(C#N)c([O-])c3)[C@@H]2C1	ZINC000408041919	160020165	/nfs/dbraw/zinc/02/01/65/160020165.db2.gz	OZUJMHLIWZKPLU-UKRRQHHQSA-N	-1	0	301.346	0.809	10	30		DCEERM
C[C@@H](NC(=O)CSc1n[nH]c(=O)[n-]1)C(=O)N1CCCCC1	ZINC000329244762	416157440	/nfs/dbraw/zinc/15/74/40/416157440.db2.gz	QBJVUAFDKXSKDV-MRVPVSSYSA-N	-1	0	313.383	0.960	10	30		DCEERM
COc1cc(C=NNc2n[n-]c(=S)n2N)ccc1OCCO	ZINC000263632571	416338488	/nfs/dbraw/zinc/33/84/88/416338488.db2.gz	ULISZMWLOCXWMG-UHFFFAOYSA-N	-1	0	324.366	0.106	10	30		DCEERM
C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000420591811	416419034	/nfs/dbraw/zinc/41/90/34/416419034.db2.gz	XTQCZUFEPUPOMH-AVGNSLFASA-N	-1	0	324.377	0.407	10	30		DCEERM
C=CCN(C(=O)C(=O)N1CC[C@@](COC)(C(=O)[O-])C1)C1CC1	ZINC000633067509	417341188	/nfs/dbraw/zinc/34/11/88/417341188.db2.gz	LTGKFXDBHCGAND-OAHLLOKOSA-N	-1	0	310.350	0.113	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)[C@H]1COC(C)(C)C1	ZINC000529104934	417418453	/nfs/dbraw/zinc/41/84/53/417418453.db2.gz	NRZMUAYIWAIDBK-MXWKQRLJSA-N	-1	0	303.380	0.591	10	30		DCEERM
C=CCC1(C(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)CCC1	ZINC000530271535	266812916	/nfs/dbraw/zinc/81/29/16/266812916.db2.gz	LFBPXTGRLZLHOG-UHFFFAOYSA-N	-1	0	314.345	0.950	10	30		DCEERM
CCCCOC(=O)[C@@H](C)ON=C(C(=O)[O-])c1nsc(N)n1	ZINC000255975747	528563768	/nfs/dbraw/zinc/56/37/68/528563768.db2.gz	HBJZQUOXCNYJOA-ZCFIWIBFSA-N	-1	0	316.339	0.657	10	30		DCEERM
Cc1ccn2ncc(C(=O)[N-]S(=O)(=O)CCCC#N)c2n1	ZINC000181258380	665513250	/nfs/dbraw/zinc/51/32/50/665513250.db2.gz	WATXLFUTPLDSOW-UHFFFAOYSA-N	-1	0	307.335	0.401	10	30		DCEERM
Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]c1n[nH]cc1C#N	ZINC000160949327	658731687	/nfs/dbraw/zinc/73/16/87/658731687.db2.gz	BWVFEYGIMOAXGO-UHFFFAOYSA-N	-1	0	300.731	0.778	10	30		DCEERM
C=CCCS(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-]	ZINC000275236229	212214648	/nfs/dbraw/zinc/21/46/48/212214648.db2.gz	JUHWNMTZXJUPQJ-VIFPVBQESA-N	-1	0	307.368	0.667	10	30		DCEERM
N#Cc1nc(NC(=O)c2cccc(-n3cncn3)c2)[n-]c1C#N	ZINC000115709214	395840700	/nfs/dbraw/zinc/84/07/00/395840700.db2.gz	LWTJBTCRWAAYTN-UHFFFAOYSA-N	-1	0	304.273	0.986	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)C(=O)N2C[C@H](C(=O)[O-])C[C@H](C)C2)C1	ZINC000629780344	396830967	/nfs/dbraw/zinc/83/09/67/396830967.db2.gz	QSSRVNWKPZYXFP-YNEHKIRRSA-N	-1	0	308.378	0.980	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)CC1(CS(C)(=O)=O)CC1)C(=O)[O-]	ZINC000630319677	396984905	/nfs/dbraw/zinc/98/49/05/396984905.db2.gz	FOKZGATYLYURCU-SNVBAGLBSA-N	-1	0	303.380	0.737	10	30		DCEERM
C=CCCSCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599339780	397413752	/nfs/dbraw/zinc/41/37/52/397413752.db2.gz	UTTZBONRAJNSIX-UHFFFAOYSA-N	-1	0	320.396	0.916	10	30		DCEERM
C#CC[C@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(=O)[n-]1	ZINC000287357908	415660294	/nfs/dbraw/zinc/66/02/94/415660294.db2.gz	NOZFNCDMYOTMCH-GFCCVEGCSA-N	-1	0	316.386	0.941	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)N(CC)C[C@H](C)C#N	ZINC000565056242	416917721	/nfs/dbraw/zinc/91/77/21/416917721.db2.gz	NRXQHFLPNAXJLA-MNOVXSKESA-N	-1	0	303.384	0.722	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cncc(OC)c1	ZINC000571758529	417453007	/nfs/dbraw/zinc/45/30/07/417453007.db2.gz	UZAFLGSEUWDMKP-SECBINFHSA-N	-1	0	300.336	0.788	10	30		DCEERM
O=C([O-])[C@H](CS)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000584656979	337378052	/nfs/dbraw/zinc/37/80/52/337378052.db2.gz	HXBWRMNVCOLXBX-QMMMGPOBSA-N	-1	0	306.321	0.256	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1n[n-]c(S(C)(=O)=O)n1	ZINC000429420865	338080364	/nfs/dbraw/zinc/08/03/64/338080364.db2.gz	CSWPXIDPWMFHCT-HTQZYQBOSA-N	-1	0	300.340	0.128	10	30		DCEERM
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[N-]S(=O)(=O)c1cn(C)cn1	ZINC000408500285	526759772	/nfs/dbraw/zinc/75/97/72/526759772.db2.gz	NCAJSSMLXSTQLZ-JQWIXIFHSA-N	-1	0	313.379	0.596	10	30		DCEERM
C=CCCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OCC	ZINC000735776904	667035214	/nfs/dbraw/zinc/03/52/14/667035214.db2.gz	WLRYXDYMOHBJPX-JTQLQIEISA-N	-1	0	304.368	0.341	10	30		DCEERM
C#CCOCCN(C)S(=O)(=O)c1cc(C(=O)[O-])cs1	ZINC000688016924	976161166	/nfs/dbraw/zinc/16/11/66/976161166.db2.gz	JKCATDXAEHYCIH-UHFFFAOYSA-N	-1	0	303.361	0.717	10	30		DCEERM
C=C(C)C[C@H](NC(=O)Cn1nnnc1-c1ccsc1)C(=O)[O-]	ZINC000630323108	396985003	/nfs/dbraw/zinc/98/50/03/396985003.db2.gz	ZICGJQNQAVTFQQ-JTQLQIEISA-N	-1	0	321.362	0.937	10	30		DCEERM
C=CCNC(=O)c1ccc(N2CC[C@](COC)(C(=O)[O-])C2)nc1	ZINC000634965935	417550923	/nfs/dbraw/zinc/55/09/23/417550923.db2.gz	XTVHVOROOBTWHH-INIZCTEOSA-N	-1	0	319.361	0.925	10	30		DCEERM
C=CCOC[C@@H](NC(=O)[C@H](C)NC(=O)c1ccccc1)C(=O)[O-]	ZINC000455875394	417619279	/nfs/dbraw/zinc/61/92/79/417619279.db2.gz	JNWRZQJESDOHTM-WCQYABFASA-N	-1	0	320.345	0.577	10	30		DCEERM
C[C@@H]1[C@H](C(=O)[O-])CCCN1S(=O)(=O)c1cccnc1C#N	ZINC000263082206	297741474	/nfs/dbraw/zinc/74/14/74/297741474.db2.gz	BLKRNPSWTVMRCG-NXEZZACHSA-N	-1	0	309.347	0.827	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1ccc2c(c1)N(C)CC2)C(=O)[O-]	ZINC000543788555	341058861	/nfs/dbraw/zinc/05/88/61/341058861.db2.gz	RJJWYOQTHYLYBZ-CYBMUJFWSA-N	-1	0	322.386	0.824	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC000408498136	527465168	/nfs/dbraw/zinc/46/51/68/527465168.db2.gz	KOCBGYVWJSUJJE-UTUOFQBUSA-N	-1	0	303.380	0.593	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(C(=O)NC)cc1)C(=O)[O-]	ZINC000159601193	545861142	/nfs/dbraw/zinc/86/11/42/545861142.db2.gz	SGVIPKOGADQUHD-LLVKDONJSA-N	-1	0	312.347	0.354	10	30		DCEERM
CCOCCCNC(=O)C(C#N)=C([O-])c1cc(C#N)cn1C	ZINC000176086032	657922581	/nfs/dbraw/zinc/92/25/81/657922581.db2.gz	QSGSVLMJFOOVOP-LBPRGKRZSA-N	-1	0	302.334	0.762	10	30		DCEERM
C#CCSCCNC(=O)N1C[C@@H](OC)C[C@@]1(C)C(=O)[O-]	ZINC000702750159	666991144	/nfs/dbraw/zinc/99/11/44/666991144.db2.gz	JDWLMSGDHYFELC-GWCFXTLKSA-N	-1	0	300.380	0.626	10	30		DCEERM
C[C@@]1(C#N)CCN(S(=O)(=O)c2scnc2C(=O)[O-])C1	ZINC000694603307	976702193	/nfs/dbraw/zinc/70/21/93/976702193.db2.gz	WTSJPMQDOFYDLG-JTQLQIEISA-N	-1	0	301.349	0.766	10	30		DCEERM
CCn1c(=O)/c(=C/Nc2ccccc2)s/c1=C(/C#N)C(=O)[O-]	ZINC000026522428	190653047	/nfs/dbraw/zinc/65/30/47/190653047.db2.gz	SWLRONFWCBZUSI-PMGAGZRRSA-N	-1	0	315.354	0.539	10	30		DCEERM
C=CCCS(=O)(=O)[N-][C@@]1(C(=O)OC(C)(C)C)CCOC1	ZINC000594842501	396526461	/nfs/dbraw/zinc/52/64/61/396526461.db2.gz	OTJHCQZWBKCTKD-ZDUSSCGKSA-N	-1	0	305.396	0.983	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)C(=O)N2C[C@H](C)C[C@@H](C(=O)[O-])C2)C1	ZINC000629780341	396830819	/nfs/dbraw/zinc/83/08/19/396830819.db2.gz	QSSRVNWKPZYXFP-JHJVBQTASA-N	-1	0	308.378	0.980	10	30		DCEERM
C=CCOCCCNC(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000618521171	396988794	/nfs/dbraw/zinc/98/87/94/396988794.db2.gz	PNLJBQOOYMZBNF-UHFFFAOYSA-N	-1	0	304.306	0.759	10	30		DCEERM
C=CCOCCNC(=O)N[C@H](C[C@@H]1CCCOC1)C(=O)[O-]	ZINC000630479061	397028534	/nfs/dbraw/zinc/02/85/34/397028534.db2.gz	CCQFWHANLCZPMA-NWDGAFQWSA-N	-1	0	300.355	0.758	10	30		DCEERM
C=CCOCCNC(=O)N[C@H](C[C@H]1CCCOC1)C(=O)[O-]	ZINC000630479063	397028630	/nfs/dbraw/zinc/02/86/30/397028630.db2.gz	CCQFWHANLCZPMA-VXGBXAGGSA-N	-1	0	300.355	0.758	10	30		DCEERM
C=CCOCCCNC(=O)N1C[C@H](OC)C[C@@]1(C)C(=O)[O-]	ZINC000630483384	397029837	/nfs/dbraw/zinc/02/98/37/397029837.db2.gz	NQYQHXJLQVABSN-RISCZKNCSA-N	-1	0	300.355	0.853	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1c(C)nn(C)c1C	ZINC000578841682	397490205	/nfs/dbraw/zinc/49/02/05/397490205.db2.gz	ZKISXEIKOXMRNK-SNVBAGLBSA-N	-1	0	301.368	0.735	10	30		DCEERM
C=C[C@@](C)(CC)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530271085	266832247	/nfs/dbraw/zinc/83/22/47/266832247.db2.gz	CQCOBDGPMYYRSA-HNNXBMFYSA-N	-1	0	302.334	0.806	10	30		DCEERM
CC[C@H](C)C(=O)N1CSC[C@@H]1C(=O)NCc1n[nH]c(=O)[n-]1	ZINC000330040310	336108480	/nfs/dbraw/zinc/10/84/80/336108480.db2.gz	CJGGZLZIQYUOHW-JGVFFNPUSA-N	-1	0	313.383	0.914	10	30		DCEERM
C=CC1CCN(C(=O)C(=O)N2CC[C@@H](C)[C@@H](C(=O)[O-])C2)CC1	ZINC000582486784	337097711	/nfs/dbraw/zinc/09/77/11/337097711.db2.gz	RIEYPLLGXKMMJR-YPMHNXCESA-N	-1	0	308.378	0.980	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1cnccc1OCC	ZINC000564927315	341513363	/nfs/dbraw/zinc/51/33/63/341513363.db2.gz	RYQKMACTQVVZRM-UHFFFAOYSA-N	-1	0	300.336	0.742	10	30		DCEERM
C=CCSCCNC(=O)C(=O)N1CC[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000565481176	341528688	/nfs/dbraw/zinc/52/86/88/341528688.db2.gz	QCGXDIJZTKAZNR-GHMZBOCLSA-N	-1	0	314.407	0.591	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(OC)nc1	ZINC000574210864	341752089	/nfs/dbraw/zinc/75/20/89/341752089.db2.gz	PYNUROINZGRGLF-SECBINFHSA-N	-1	0	300.336	0.788	10	30		DCEERM
C=CCOc1ccc(C(=O)NCCc2nc(=O)o[n-]2)cc1OC	ZINC000280013324	526845883	/nfs/dbraw/zinc/84/58/83/526845883.db2.gz	CRTHQQXBIOAXQD-UHFFFAOYSA-N	-1	0	319.317	0.909	10	30		DCEERM
C=CCCSCCNC(=O)N1C[C@@H](O)C[C@H](C(=O)[O-])C1	ZINC000696081771	976808301	/nfs/dbraw/zinc/80/83/01/976808301.db2.gz	FXEAVNHOVLDHPF-QWRGUYRKSA-N	-1	0	302.396	0.773	10	30		DCEERM
Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CCO[C@@H](C#N)C2)c1	ZINC000264449550	238195871	/nfs/dbraw/zinc/19/58/71/238195871.db2.gz	CMXZGWJIROWFPN-NSHDSACASA-N	-1	0	323.374	0.731	10	30		DCEERM
Cn1cc(C#N)c([N-]S(=O)(=O)c2c(Cl)cnn2C)n1	ZINC000228006961	395870738	/nfs/dbraw/zinc/87/07/38/395870738.db2.gz	XENSOZWSPYUEFI-UHFFFAOYSA-N	-1	0	300.731	0.479	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)C(=O)N2C[C@@H](C)C[C@H](C(=O)[O-])C2)C1	ZINC000629780343	396830539	/nfs/dbraw/zinc/83/05/39/396830539.db2.gz	QSSRVNWKPZYXFP-XQQFMLRXSA-N	-1	0	308.378	0.980	10	30		DCEERM
C#CCO[N-]C(=O)[C@H](C)NS(=O)(=O)c1ccccc1F	ZINC000291192809	415829455	/nfs/dbraw/zinc/82/94/55/415829455.db2.gz	GVFHCKOSKRUCFO-VIFPVBQESA-N	-1	0	300.311	0.174	10	30		DCEERM
C=CCNC(=O)N[C@H]1CCN([C@@H](C(=O)[O-])c2ccccc2)C1=O	ZINC000414628464	417293887	/nfs/dbraw/zinc/29/38/87/417293887.db2.gz	SFSNARAFKQFXPV-QWHCGFSZSA-N	-1	0	317.345	0.898	10	30		DCEERM
C=CCN(CC=C)C(=O)C(=O)N1CC[C@@](COC)(C(=O)[O-])C1	ZINC000633061758	417337102	/nfs/dbraw/zinc/33/71/02/417337102.db2.gz	GEONLKDMICJSMU-OAHLLOKOSA-N	-1	0	310.350	0.137	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1cnccc1OCC)C(=O)[O-]	ZINC000574089979	417478087	/nfs/dbraw/zinc/47/80/87/417478087.db2.gz	SDIHCLHCBHWJFG-SNVBAGLBSA-N	-1	0	312.347	0.625	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000565419762	333498004	/nfs/dbraw/zinc/49/80/04/333498004.db2.gz	ZBNHYHVCDGLXBV-SRVKXCTJSA-N	-1	0	318.395	0.209	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCOC1	ZINC000408254941	526841827	/nfs/dbraw/zinc/84/18/27/526841827.db2.gz	PHHXFXPXEGCVFR-YNEHKIRRSA-N	-1	0	317.407	0.840	10	30		DCEERM
COC[C@]1(C(=O)[O-])CCCN1S(=O)(=O)c1ccccc1C#N	ZINC000591667297	396970329	/nfs/dbraw/zinc/97/03/29/396970329.db2.gz	KCPKUBRVAJCHQL-AWEZNQCLSA-N	-1	0	324.358	0.813	10	30		DCEERM
Cc1ccccc1C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530268828	268061872	/nfs/dbraw/zinc/06/18/72/268061872.db2.gz	WQGRGRIIXSULOK-UHFFFAOYSA-N	-1	0	310.313	0.826	10	30		DCEERM
C=CCC[C@@H](NC(=O)c1cnc([O-])n(C)c1=O)C(=O)OCC	ZINC000456630941	534794288	/nfs/dbraw/zinc/79/42/88/534794288.db2.gz	RFRVGWSCHAHYLV-SNVBAGLBSA-N	-1	0	309.322	0.114	10	30		DCEERM
C=CCCCN(C)S(=O)(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000176720284	527193756	/nfs/dbraw/zinc/19/37/56/527193756.db2.gz	LKTXRBMAPLDCPQ-UHFFFAOYSA-N	-1	0	324.362	0.198	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)c1cn(C)c(C)n1	ZINC000408494466	527465138	/nfs/dbraw/zinc/46/51/38/527465138.db2.gz	CCYSFZMJICZDKL-MNOVXSKESA-N	-1	0	313.379	0.515	10	30		DCEERM
CCCCCNC(=O)C(C#N)=C([O-])c1cc(C(N)=O)cn1C	ZINC000119931631	658306963	/nfs/dbraw/zinc/30/69/63/658306963.db2.gz	XBFHFOOCZIXGNU-LLVKDONJSA-N	-1	0	304.350	0.753	10	30		DCEERM
COCCCNC(=O)C(C#N)=C([O-])c1cnn2ccc(C)nc12	ZINC000171034725	664600876	/nfs/dbraw/zinc/60/08/76/664600876.db2.gz	IVDMKZRHUCEIFN-LLVKDONJSA-N	-1	0	315.333	0.513	10	30		DCEERM
C=CCC[C@H](NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000316507062	774959934	/nfs/dbraw/zinc/95/99/34/774959934.db2.gz	XPCMNXCTBIGPDZ-ZJUUUORDSA-N	-1	0	304.368	0.234	10	30		DCEERM
C#C[C@@H]1CCCN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C1	ZINC000692287744	954694312	/nfs/dbraw/zinc/69/43/12/954694312.db2.gz	MYEBFISSKQTFSA-LLVKDONJSA-N	-1	0	300.380	0.373	10	30		DCEERM
C[C@H](CC#N)N(C)S(=O)(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000263547767	238186899	/nfs/dbraw/zinc/18/68/99/238186899.db2.gz	IISDYGLUOUOETM-SNVBAGLBSA-N	-1	0	311.363	0.953	10	30		DCEERM
C#CCN(CC)c1nc[n-]c(=O)c1I	ZINC000166825819	396088876	/nfs/dbraw/zinc/08/88/76/396088876.db2.gz	BARGSVGKBIAQOZ-UHFFFAOYSA-N	-1	0	303.103	0.834	10	30		DCEERM
C=C(C)COCCNC(=O)N1C[C@H](OC)C[C@@]1(C)C(=O)[O-]	ZINC000630479227	397028689	/nfs/dbraw/zinc/02/86/89/397028689.db2.gz	JRDGQIMOSJVYFU-RISCZKNCSA-N	-1	0	300.355	0.853	10	30		DCEERM
C=CCn1cc(C(=O)N[C@H](C[C@H]2CCCOC2)C(=O)[O-])nn1	ZINC000630274056	396977336	/nfs/dbraw/zinc/97/73/36/396977336.db2.gz	XIHOPCXGIXMVGZ-GHMZBOCLSA-N	-1	0	308.338	0.464	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1c[nH]c(C(=O)OC)c1	ZINC000568599086	417153714	/nfs/dbraw/zinc/15/37/14/417153714.db2.gz	VNWLMRQCSSJXJB-MRVPVSSYSA-N	-1	0	316.335	0.499	10	30		DCEERM
CS(=O)(=O)c1nc(NC(=O)Cc2cccc(C#N)c2)n[n-]1	ZINC000530680292	417588408	/nfs/dbraw/zinc/58/84/08/417588408.db2.gz	WMUNUZALLWVBRR-UHFFFAOYSA-N	-1	0	305.319	0.261	10	30		DCEERM
C=CCNC(=O)CN1CCN(C(=O)c2c([O-])cccc2F)CC1	ZINC000436944140	338295117	/nfs/dbraw/zinc/29/51/17/338295117.db2.gz	OVLHRYSAGBUSLM-UHFFFAOYSA-N	-1	0	321.352	0.591	10	30		DCEERM
C[C@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000263186538	534290362	/nfs/dbraw/zinc/29/03/62/534290362.db2.gz	KTIAJLDKDIYMAE-VWYCJHECSA-N	-1	0	303.384	0.508	10	30		DCEERM
C#CC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1C)C(=O)[O-]	ZINC000159564410	527175745	/nfs/dbraw/zinc/17/57/45/527175745.db2.gz	ASVMXSUISFSBHE-VIFPVBQESA-N	-1	0	312.303	0.658	10	30		DCEERM
Cn1cccc(N=C([O-])N2CC[C@H](N3CCOCC3)C2)c1=O	ZINC000329654941	546053082	/nfs/dbraw/zinc/05/30/82/546053082.db2.gz	LXEOWTBHWXEMNI-LBPRGKRZSA-N	-1	0	306.366	0.337	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1ccc(F)c(OC)c1)C(=O)[O-]	ZINC000540999659	396610531	/nfs/dbraw/zinc/61/05/31/396610531.db2.gz	AXVOMPXHXZGNDG-NSHDSACASA-N	-1	0	315.322	0.979	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1ccc(F)c(OC)c1)C(=O)[O-]	ZINC000540999658	396610631	/nfs/dbraw/zinc/61/06/31/396610631.db2.gz	AXVOMPXHXZGNDG-LLVKDONJSA-N	-1	0	315.322	0.979	10	30		DCEERM
C=CCCOCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599265018	397381240	/nfs/dbraw/zinc/38/12/40/397381240.db2.gz	HMSLPTSMVHALMI-UHFFFAOYSA-N	-1	0	304.328	0.199	10	30		DCEERM
C=CC[C@@H](CO)NS(=O)(=O)c1cn(C)nc1C(F)(F)F	ZINC000292973328	415850697	/nfs/dbraw/zinc/85/06/97/415850697.db2.gz	DPUCBTHNUYLKER-ZETCQYMHSA-N	-1	0	313.301	0.654	10	30		DCEERM
C=CC[C@@H](CC)NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000527905124	417282861	/nfs/dbraw/zinc/28/28/61/417282861.db2.gz	RQQHEOUWBLKTKF-LLVKDONJSA-N	-1	0	317.349	0.742	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)CC1(OCC)CCOCC1	ZINC000629301716	417774838	/nfs/dbraw/zinc/77/48/38/417774838.db2.gz	WOJXQNBSJOGMCH-UHFFFAOYSA-N	-1	0	321.395	0.475	10	30		DCEERM
C=CC1CCN(C(=O)C(=O)N2CC[C@H](C)[C@@H](C(=O)[O-])C2)CC1	ZINC000582486781	337097676	/nfs/dbraw/zinc/09/76/76/337097676.db2.gz	RIEYPLLGXKMMJR-AAEUAGOBSA-N	-1	0	308.378	0.980	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	ZINC000566723067	341566374	/nfs/dbraw/zinc/56/63/74/341566374.db2.gz	TYBOAAPDCXGFBS-GMTAPVOTSA-N	-1	0	306.384	0.349	10	30		DCEERM
C=CCC[C@@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)[O-]	ZINC000262842760	527444128	/nfs/dbraw/zinc/44/41/28/527444128.db2.gz	HCYOCKVXWGXMOO-DTWKUNHWSA-N	-1	0	322.283	0.933	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(C(=O)OC)cc1)C(=O)[O-]	ZINC000159602293	396069882	/nfs/dbraw/zinc/06/98/82/396069882.db2.gz	KPQJYIXKLIIAEJ-LLVKDONJSA-N	-1	0	313.331	0.781	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)CNC(=O)NCc1ccco1)C(=O)[O-]	ZINC000630326690	396984779	/nfs/dbraw/zinc/98/47/79/396984779.db2.gz	RVAHCLNKJPAOGE-LLVKDONJSA-N	-1	0	309.322	0.614	10	30		DCEERM
CCN1CC[C@@H](NC(=O)c2cc(C#N)c(SC)[n-]c2=O)C1=O	ZINC000619825082	397197413	/nfs/dbraw/zinc/19/74/13/397197413.db2.gz	GNVHTOYARQRNAA-SNVBAGLBSA-N	-1	0	320.374	0.731	10	30		DCEERM
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1nnc(-c2ccccc2)[n-]1	ZINC000350183292	416265750	/nfs/dbraw/zinc/26/57/50/416265750.db2.gz	GBFAUHBVBCEUDM-SNVBAGLBSA-N	-1	0	320.374	0.936	10	30		DCEERM
C=CCCOCCNC(=O)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000420569660	416418911	/nfs/dbraw/zinc/41/89/11/416418911.db2.gz	WCSBRZSNUDJJAI-UHFFFAOYSA-N	-1	0	320.345	0.710	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N[C@@H]2C(=O)NCC[C@H]2C)cc1C#N	ZINC000443036384	416726908	/nfs/dbraw/zinc/72/69/08/416726908.db2.gz	LTMKZYXTIVVWLL-XCBNKYQSSA-N	-1	0	320.374	0.635	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C(=O)OC)co1	ZINC000556714547	331727074	/nfs/dbraw/zinc/72/70/74/331727074.db2.gz	INZNEVQUPFLXKT-SECBINFHSA-N	-1	0	317.319	0.764	10	30		DCEERM
C=CCNC(=O)CS(=O)(=O)c1nnc(-c2ccccc2)[n-]1	ZINC000429887429	338091496	/nfs/dbraw/zinc/09/14/96/338091496.db2.gz	PTAMEVYKXHQUML-UHFFFAOYSA-N	-1	0	306.347	0.548	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)CCCC(=O)OCC)C(=O)[O-]	ZINC000543788392	341057852	/nfs/dbraw/zinc/05/78/52/341057852.db2.gz	RDTBGRHQHUGQJT-JTQLQIEISA-N	-1	0	305.352	0.116	10	30		DCEERM
C=CCNC(=O)N[C@@H]1CCN([C@@H](C(=O)[O-])c2ccccc2)C1=O	ZINC000414628461	526614955	/nfs/dbraw/zinc/61/49/55/526614955.db2.gz	SFSNARAFKQFXPV-CHWSQXEVSA-N	-1	0	317.345	0.898	10	30		DCEERM
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCOC1	ZINC000408504014	526759300	/nfs/dbraw/zinc/75/93/00/526759300.db2.gz	UJJJNVJECINLJQ-WOPDTQHZSA-N	-1	0	303.380	0.593	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCCO1	ZINC000408493222	527464249	/nfs/dbraw/zinc/46/42/49/527464249.db2.gz	AAOPHZXHZXQJQI-XQQFMLRXSA-N	-1	0	317.407	0.983	10	30		DCEERM
C=CCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)C(=O)[O-]	ZINC000263032204	527475424	/nfs/dbraw/zinc/47/54/24/527475424.db2.gz	ZAKZHWLMUSKZFT-NSHDSACASA-N	-1	0	303.318	0.865	10	30		DCEERM
C=CC[C@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)[O-]	ZINC000159597665	545860636	/nfs/dbraw/zinc/86/06/36/545860636.db2.gz	KZNROAFADSTLQZ-NSHDSACASA-N	-1	0	310.331	0.489	10	30		DCEERM
CS(=O)(=O)c1nc(NC(=O)COc2cccc(C#N)c2)n[n-]1	ZINC000725894123	659240121	/nfs/dbraw/zinc/24/01/21/659240121.db2.gz	RXZBTTUWFOSROP-UHFFFAOYSA-N	-1	0	321.318	0.097	10	30		DCEERM
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000263149615	285045832	/nfs/dbraw/zinc/04/58/32/285045832.db2.gz	HISBYOBKHYFPHQ-WOPDTQHZSA-N	-1	0	317.411	0.898	10	30		DCEERM
C=C(C)C[C@H]([N-]S(=O)(=O)Cc1cc(C)no1)C(=O)OC	ZINC000601502553	397155015	/nfs/dbraw/zinc/15/50/15/397155015.db2.gz	QBXIVSKGRTVZQY-NSHDSACASA-N	-1	0	302.352	0.910	10	30		DCEERM
C=C(C)C[C@H](NC(C)=O)C(=O)Nc1ncc(C(=O)OCC)[n-]1	ZINC000598847597	397300953	/nfs/dbraw/zinc/30/09/53/397300953.db2.gz	NAXIQKBZHKHXLP-JTQLQIEISA-N	-1	0	308.338	0.996	10	30		DCEERM
N#Cc1ccccc1S(=O)(=O)NC1(C(=O)[O-])CCOCC1	ZINC000131784477	158305583	/nfs/dbraw/zinc/30/55/83/158305583.db2.gz	XEDYPBTVJKRKBG-UHFFFAOYSA-N	-1	0	310.331	0.470	10	30		DCEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)C(=O)[O-]	ZINC000168601011	158372645	/nfs/dbraw/zinc/37/26/45/158372645.db2.gz	UICPHHHNLLXSPS-LHLIQPBNSA-N	-1	0	318.738	0.324	10	30		DCEERM
CO[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccccc2C#N)C1	ZINC000021811966	415153465	/nfs/dbraw/zinc/15/34/65/415153465.db2.gz	CCSPKSDLRUHFAP-GHMZBOCLSA-N	-1	0	310.331	0.421	10	30		DCEERM
C=CCCCN(C)C(=O)C(=O)N1CC[C@@](COC)(C(=O)[O-])C1	ZINC000633065180	417336904	/nfs/dbraw/zinc/33/69/04/417336904.db2.gz	BSGYVRAJSYYUET-OAHLLOKOSA-N	-1	0	312.366	0.361	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCOC1	ZINC000408495500	527464702	/nfs/dbraw/zinc/46/47/02/527464702.db2.gz	FBOFYCPCVXAPHF-XQQFMLRXSA-N	-1	0	317.407	0.840	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)c1cnn(C)c1C	ZINC000408496471	527464933	/nfs/dbraw/zinc/46/49/33/527464933.db2.gz	GUYMMPFJJWAIAG-MNOVXSKESA-N	-1	0	313.379	0.515	10	30		DCEERM
C=CCC[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)[O-]	ZINC000262996426	527475874	/nfs/dbraw/zinc/47/58/74/527475874.db2.gz	VVLJTDNWKSVCJP-ZDUSSCGKSA-N	-1	0	315.329	0.932	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@H](C2)[C@H]3C(=O)[O-])s1	ZINC000721254218	662906633	/nfs/dbraw/zinc/90/66/33/662906633.db2.gz	HQUVYUSDJMOWEF-YWVKMMECSA-N	-1	0	312.372	0.961	10	30		DCEERM
O=C1NC(=O)c2cc(-c3ccc(CN=Nc4nnn[n-]4)o3)ccc21	ZINC000005678241	181271511	/nfs/dbraw/zinc/27/15/11/181271511.db2.gz	PORRJFYRHDKTNK-UUASQNMZSA-N	-1	0	323.272	0.789	10	30		DCEERM
C=CCSCCNC(=O)C(=O)NC[C@@H](C(=O)[O-])C1CCC1	ZINC000596132174	396722991	/nfs/dbraw/zinc/72/29/91/396722991.db2.gz	IXPCSQQDLZARSE-LLVKDONJSA-N	-1	0	314.407	0.639	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000630317680	396983684	/nfs/dbraw/zinc/98/36/84/396983684.db2.gz	SGPPSOIRHGLYOR-GFCCVEGCSA-N	-1	0	316.313	0.818	10	30		DCEERM
C=CCCn1cc(C(=O)N[C@H](C[C@@H]2CCCOC2)C(=O)[O-])nn1	ZINC000630268776	396976183	/nfs/dbraw/zinc/97/61/83/396976183.db2.gz	BVEHXZSGYXCWOD-NWDGAFQWSA-N	-1	0	322.365	0.854	10	30		DCEERM
C=CCOC[C@H](NC(=O)NC[C@@H]1CCC(C)(C)O1)C(=O)[O-]	ZINC000578851935	397491560	/nfs/dbraw/zinc/49/15/60/397491560.db2.gz	NOWCLMQZBPMEJT-QWRGUYRKSA-N	-1	0	300.355	0.899	10	30		DCEERM
CNC(=O)C(C)(C)CNC(=O)c1cc(C#N)c(SC)[n-]c1=O	ZINC000448419860	417078149	/nfs/dbraw/zinc/07/81/49/417078149.db2.gz	ZBDLWSVVZCCHHJ-UHFFFAOYSA-N	-1	0	322.390	0.883	10	30		DCEERM
N#Cc1ccccc1S(=O)(=O)N1CCSC[C@@H]1C(=O)[O-]	ZINC000110297450	303207218	/nfs/dbraw/zinc/20/72/18/303207218.db2.gz	XCOZJCGTGXMFMB-SNVBAGLBSA-N	-1	0	312.372	0.749	10	30		DCEERM
C=CCOc1ccccc1CNC(=O)c1cnc([O-])n(C)c1=O	ZINC000435365588	338238138	/nfs/dbraw/zinc/23/81/38/338238138.db2.gz	URWHUFZQWIECNZ-UHFFFAOYSA-N	-1	0	315.329	0.981	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)CCCC(=O)OCC)C(=O)[O-]	ZINC000543788395	341057889	/nfs/dbraw/zinc/05/78/89/341057889.db2.gz	RDTBGRHQHUGQJT-SNVBAGLBSA-N	-1	0	305.352	0.116	10	30		DCEERM
C=CCC[C@H](NC(=O)Cn1nnc(-c2ccccc2)n1)C(=O)[O-]	ZINC000262868194	527475385	/nfs/dbraw/zinc/47/53/85/527475385.db2.gz	JHGPEKHKJMVQRX-LBPRGKRZSA-N	-1	0	315.333	0.876	10	30		DCEERM
N#Cc1cn(CC(=O)N2CCC[C@@H]2C(F)(F)F)c(=O)[n-]c1=O	ZINC000913017231	664257121	/nfs/dbraw/zinc/25/71/21/664257121.db2.gz	KTMZSXDRUBYTLQ-MRVPVSSYSA-N	-1	0	316.239	0.374	10	30		DCEERM
COCCNC(=O)C(C#N)=C([O-])c1cc(Cl)nc(N(C)C)c1	ZINC000733678830	666797370	/nfs/dbraw/zinc/79/73/70/666797370.db2.gz	KUDOZMWRFKPHIJ-SNVBAGLBSA-N	-1	0	324.768	0.886	10	30		DCEERM
COCC[C@H](NS(=O)(=O)c1cc(C#N)ccc1C)C(=O)[O-]	ZINC000070430392	396101512	/nfs/dbraw/zinc/10/15/12/396101512.db2.gz	OUFHEYCFAAGSDC-NSHDSACASA-N	-1	0	312.347	0.635	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)C(=O)N2C[C@H](C)C[C@H](C(=O)[O-])C2)C1	ZINC000629780342	396830883	/nfs/dbraw/zinc/83/08/83/396830883.db2.gz	QSSRVNWKPZYXFP-UPJWGTAASA-N	-1	0	308.378	0.980	10	30		DCEERM
Cn1cc(C[N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)nn1	ZINC000611935593	396951733	/nfs/dbraw/zinc/95/17/33/396951733.db2.gz	YPVPAWKQGUXZDB-UHFFFAOYSA-N	-1	0	313.289	0.443	10	30		DCEERM
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@@H](c2nnn[n-]2)C1	ZINC000612816791	416672704	/nfs/dbraw/zinc/67/27/04/416672704.db2.gz	NLUBUGPHNVKULK-NEPJUHHUSA-N	-1	0	306.370	0.377	10	30		DCEERM
C=CCN(CC=C)C(=O)C(=O)N1CC[C@](COC)(C(=O)[O-])C1	ZINC000633061757	417338850	/nfs/dbraw/zinc/33/88/50/417338850.db2.gz	GEONLKDMICJSMU-HNNXBMFYSA-N	-1	0	310.350	0.137	10	30		DCEERM
C=CCOC[C@H](NS(=O)(=O)[C@@H]1CCO[C@H](C)C1)C(=O)[O-]	ZINC000576940416	341870986	/nfs/dbraw/zinc/87/09/86/341870986.db2.gz	OAFBKPXBBWOHSN-MXWKQRLJSA-N	-1	0	307.368	0.129	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@H](OC)C[C@@H]2CC(=O)[O-])nn1	ZINC000425258777	534810637	/nfs/dbraw/zinc/81/06/37/534810637.db2.gz	RNOAJTRGQWMDND-GHMZBOCLSA-N	-1	0	308.338	0.558	10	30		DCEERM
C#CCSCCNC(=O)N1C[C@H](OC)C[C@@]1(C)C(=O)[O-]	ZINC000702750161	666990905	/nfs/dbraw/zinc/99/09/05/666990905.db2.gz	JDWLMSGDHYFELC-MFKMUULPSA-N	-1	0	300.380	0.626	10	30		DCEERM
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccccc2C#N)C1	ZINC000021811965	182291992	/nfs/dbraw/zinc/29/19/92/182291992.db2.gz	CCSPKSDLRUHFAP-QWRGUYRKSA-N	-1	0	310.331	0.421	10	30		DCEERM
O=S(=O)([N-]c1ncc(C#CCO)s1)N1CCCCC1	ZINC000037552345	182906962	/nfs/dbraw/zinc/90/69/62/182906962.db2.gz	MGRAAOXOQIAZFB-UHFFFAOYSA-N	-1	0	301.393	0.630	10	30		DCEERM
Cn1cc(C#N)cc1C(=O)Nc1ccc(-n2nn[n-]c2=O)cc1	ZINC000188779052	396386603	/nfs/dbraw/zinc/38/66/03/396386603.db2.gz	XJQZBBAUBOPZRJ-UHFFFAOYSA-N	-1	0	309.289	0.418	10	30		DCEERM
C=CCSCCNC(=O)N1C[C@@H]2COC[C@]2(C(=O)[O-])C1	ZINC000595260935	396574080	/nfs/dbraw/zinc/57/40/80/396574080.db2.gz	OCXGMGDRPZQSPM-ZWNOBZJWSA-N	-1	0	300.380	0.648	10	30		DCEERM
C=CCn1cc(C(=O)N2CCc3occc3[C@H]2C(=O)[O-])nn1	ZINC000630236191	396967615	/nfs/dbraw/zinc/96/76/15/396967615.db2.gz	DUKIBCKXRDUMBN-LBPRGKRZSA-N	-1	0	302.290	0.881	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)[O-]	ZINC000630319330	396984771	/nfs/dbraw/zinc/98/47/71/396984771.db2.gz	YJTKGGJJAFMDMR-LLVKDONJSA-N	-1	0	318.395	0.194	10	30		DCEERM
C=CCC[C@@H](NS(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-]	ZINC000315988799	416114499	/nfs/dbraw/zinc/11/44/99/416114499.db2.gz	FUWUQSKFVOYYHR-OUAUKWLOSA-N	-1	0	306.384	0.349	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cncc(OC)c1	ZINC000571758537	417452786	/nfs/dbraw/zinc/45/27/86/417452786.db2.gz	UZAFLGSEUWDMKP-VIFPVBQESA-N	-1	0	300.336	0.788	10	30		DCEERM
C=C(C)COCCNC(=O)C(=O)N1CC[C@H](C)[C@@H](C(=O)[O-])C1	ZINC000580312368	333097864	/nfs/dbraw/zinc/09/78/64/333097864.db2.gz	KHNHIXSVXHOSSG-RYUDHWBXSA-N	-1	0	312.366	0.265	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1c(Cl)cnn1C)C(=O)[O-]	ZINC000540999989	340955363	/nfs/dbraw/zinc/95/53/63/340955363.db2.gz	RFDBOSKWBOWCMX-MRVPVSSYSA-N	-1	0	305.743	0.218	10	30		DCEERM
CCn1cc(S(=O)(=O)[N-]C(=O)c2cc(C#N)cn2C)nc1C	ZINC000180170836	665423943	/nfs/dbraw/zinc/42/39/43/665423943.db2.gz	AULXFVZRGSNOQY-UHFFFAOYSA-N	-1	0	321.362	0.540	10	30		DCEERM
Cc1cc(C#N)ccc1C(=O)[N-]S(=O)(=O)c1cnn(C)c1	ZINC000178551063	658337590	/nfs/dbraw/zinc/33/75/90/658337590.db2.gz	FRHJIJSZEYCFNH-UHFFFAOYSA-N	-1	0	304.331	0.719	10	30		DCEERM
C=CCOCC(=O)[N-]S(=O)(=O)c1ccsc1C(=O)OC	ZINC000729885999	662911872	/nfs/dbraw/zinc/91/18/72/662911872.db2.gz	VVAVRTHHIOQGRX-UHFFFAOYSA-N	-1	0	319.360	0.542	10	30		DCEERM
C#CC[C@@H](COC)[N-]S(=O)(=O)c1scnc1C(=O)OC	ZINC000716818429	670273156	/nfs/dbraw/zinc/27/31/56/670273156.db2.gz	JHJGNFUCLAFEQP-QMMMGPOBSA-N	-1	0	318.376	0.246	10	30		DCEERM
C[C@@]1(C#N)CCN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C1	ZINC000694600345	976702208	/nfs/dbraw/zinc/70/22/08/976702208.db2.gz	ACVVGPVYASTTNK-LBPRGKRZSA-N	-1	0	301.368	0.263	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1c(C)nn(C)c1Cl)C(=O)[O-]	ZINC000275015181	212074887	/nfs/dbraw/zinc/07/48/87/212074887.db2.gz	NWSRBVHFPZYWED-MRVPVSSYSA-N	-1	0	319.770	0.527	10	30		DCEERM
C=CCCO[C@H](C)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000600831902	396953576	/nfs/dbraw/zinc/95/35/76/396953576.db2.gz	GIZGZEIFCHCLQC-SNVBAGLBSA-N	-1	0	318.333	0.185	10	30		DCEERM
C=C(C)C[C@H](NC(=O)c1ccc(CS(C)(=O)=O)o1)C(=O)[O-]	ZINC000630326916	396984711	/nfs/dbraw/zinc/98/47/11/396984711.db2.gz	SYYBLMRCQVZXOR-JTQLQIEISA-N	-1	0	315.347	0.973	10	30		DCEERM
C=C(C)C[C@H](NC(=O)NC[C@H](OC)[C@@H]1CCOC1)C(=O)[O-]	ZINC000630481471	397029827	/nfs/dbraw/zinc/02/98/27/397029827.db2.gz	KXLNGJFDLSMBHM-WOPDTQHZSA-N	-1	0	300.355	0.757	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1ccc(C(=O)NC)cc1)C(=O)[O-]	ZINC000274946784	415370196	/nfs/dbraw/zinc/37/01/96/415370196.db2.gz	FVHBTLVFBQQNEN-GFCCVEGCSA-N	-1	0	324.358	0.191	10	30		DCEERM
CCN(CCC#N)S(=O)(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000263539358	416338048	/nfs/dbraw/zinc/33/80/48/416338048.db2.gz	BORSXGGUUPMKRD-GFCCVEGCSA-N	-1	0	311.363	0.882	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cc(C(=O)OC)co1	ZINC000556714548	416715525	/nfs/dbraw/zinc/71/55/25/416715525.db2.gz	INZNEVQUPFLXKT-VIFPVBQESA-N	-1	0	317.319	0.764	10	30		DCEERM
C=CCCCN(C)C(=O)C(=O)N1CC[C@](COC)(C(=O)[O-])C1	ZINC000633065179	417338520	/nfs/dbraw/zinc/33/85/20/417338520.db2.gz	BSGYVRAJSYYUET-HNNXBMFYSA-N	-1	0	312.366	0.361	10	30		DCEERM
C=CCOc1cc(OC)ccc1C(=O)NCCc1nc(=O)o[n-]1	ZINC000447638166	338562399	/nfs/dbraw/zinc/56/23/99/338562399.db2.gz	VPOTYAQIEZQQFP-UHFFFAOYSA-N	-1	0	319.317	0.909	10	30		DCEERM
C#CCSCCNC(=O)N[C@H](Cc1cncs1)C(=O)[O-]	ZINC000719095274	685308801	/nfs/dbraw/zinc/30/88/01/685308801.db2.gz	IOBWYVJDBGABIH-SNVBAGLBSA-N	-1	0	313.404	0.804	10	30		DCEERM
N#CC1CCN(S(=O)(=O)c2scnc2C(=O)[O-])CC1	ZINC000694506508	976694474	/nfs/dbraw/zinc/69/44/74/976694474.db2.gz	MMSYXKCJYYNPHL-UHFFFAOYSA-N	-1	0	301.349	0.766	10	30		DCEERM
C=CCCSCCNC(=O)C(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000595276869	396577315	/nfs/dbraw/zinc/57/73/15/396577315.db2.gz	WOPLPSFTUCOCNE-LLVKDONJSA-N	-1	0	314.407	0.735	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)Cn1nc2ccccn2c1=O)C(=O)[O-]	ZINC000630318150	396984604	/nfs/dbraw/zinc/98/46/04/396984604.db2.gz	DUYHHKJKZMKOGI-SNVBAGLBSA-N	-1	0	304.306	0.032	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@@H](OC)C[C@@H]2CC(=O)[O-])nn1	ZINC000425258781	416688235	/nfs/dbraw/zinc/68/82/35/416688235.db2.gz	RNOAJTRGQWMDND-MNOVXSKESA-N	-1	0	308.338	0.558	10	30		DCEERM
COC(=O)c1ccc(S(=O)(=O)[N-]c2nn(C)cc2C#N)cc1	ZINC000443415062	416758316	/nfs/dbraw/zinc/75/83/16/416758316.db2.gz	DRFXYYMJPBZBLX-UHFFFAOYSA-N	-1	0	320.330	0.879	10	30		DCEERM
C=C(C)CN(CC)C(=O)C(=O)N1CC[C@](COC)(C(=O)[O-])C1	ZINC000633062052	417338017	/nfs/dbraw/zinc/33/80/17/417338017.db2.gz	NVJWVZBJCNBUJX-HNNXBMFYSA-N	-1	0	312.366	0.361	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1cccc(N(C)C)c1)C(=O)[O-]	ZINC000580469378	417705580	/nfs/dbraw/zinc/70/55/80/417705580.db2.gz	XTLDCBKJMWLBSS-CYBMUJFWSA-N	-1	0	310.375	0.898	10	30		DCEERM
CC(C)C[C@](C)(C#N)NC(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000730541574	664791283	/nfs/dbraw/zinc/79/12/83/664791283.db2.gz	NCVFNGCLQJDDIY-CQSZACIVSA-N	-1	0	302.338	0.516	10	30		DCEERM
C=CCC[C@H](NC(=O)N(C)[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000316507059	774959395	/nfs/dbraw/zinc/95/93/95/774959395.db2.gz	XPCMNXCTBIGPDZ-UWVGGRQHSA-N	-1	0	304.368	0.234	10	30		DCEERM
C=CCN([C@@H](C)COC)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000691826810	976383731	/nfs/dbraw/zinc/38/37/31/976383731.db2.gz	VOJBHSKVZMPHQL-QMMMGPOBSA-N	-1	0	303.340	0.320	10	30		DCEERM
C=CCCSCCNC(=O)N1C[C@H](O)C[C@@H](C(=O)[O-])C1	ZINC000696081765	976808102	/nfs/dbraw/zinc/80/81/02/976808102.db2.gz	FXEAVNHOVLDHPF-GHMZBOCLSA-N	-1	0	302.396	0.773	10	30		DCEERM
CCn1c(=O)/c(=C\Nc2ccccc2)s/c1=C(\C#N)C(=O)[O-]	ZINC000003819373	181047399	/nfs/dbraw/zinc/04/73/99/181047399.db2.gz	SWLRONFWCBZUSI-JZAGDRGGSA-N	-1	0	315.354	0.539	10	30		DCEERM
Cn1cccc(N=C([O-])N2CC[C@H]3OCCN(C)[C@@H]3C2)c1=O	ZINC000329054663	396837148	/nfs/dbraw/zinc/83/71/48/396837148.db2.gz	XLBWJRCYPAUERL-CHWSQXEVSA-N	-1	0	306.366	0.336	10	30		DCEERM
C=C(C)C[C@H](NC(=O)NCC1(OC)CCOCC1)C(=O)[O-]	ZINC000630474940	397028888	/nfs/dbraw/zinc/02/88/88/397028888.db2.gz	AENFHIHKPLTGIN-NSHDSACASA-N	-1	0	300.355	0.901	10	30		DCEERM
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC(c2n[nH]c(=O)[n-]2)CC1	ZINC000614258714	397406718	/nfs/dbraw/zinc/40/67/18/397406718.db2.gz	ARCBMPFOCCHYDG-GFCCVEGCSA-N	-1	0	321.381	0.687	10	30		DCEERM
CC#CC[C@H](CO)N=c1nn[n-]n1Cc1ccc(OC)cc1	ZINC000631332086	417855984	/nfs/dbraw/zinc/85/59/84/417855984.db2.gz	ZMQOMACMMMXSLQ-CYBMUJFWSA-N	-1	0	301.350	0.338	10	30		DCEERM
C=CCC[C@@H](NC(=O)c1ccccc1OCC(N)=O)C(=O)[O-]	ZINC000262985217	527446188	/nfs/dbraw/zinc/44/61/88/527446188.db2.gz	USRRDBXDANPEMF-LLVKDONJSA-N	-1	0	306.318	0.700	10	30		DCEERM
C=CCC1(C(=O)[O-])CN(S(=O)(=O)c2cncc(F)c2)C1	ZINC000722897692	685319970	/nfs/dbraw/zinc/31/99/70/685319970.db2.gz	MOMOSRSCQNVMIL-UHFFFAOYSA-N	-1	0	300.311	0.872	10	30		DCEERM
C[C@]1(C#N)CCN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C1	ZINC000694600343	976702571	/nfs/dbraw/zinc/70/25/71/976702571.db2.gz	ACVVGPVYASTTNK-GFCCVEGCSA-N	-1	0	301.368	0.263	10	30		DCEERM
C=CCOC[C@@H](NC(=O)NCC[C@@H]1CCCOC1)C(=O)[O-]	ZINC000630484227	397030108	/nfs/dbraw/zinc/03/01/08/397030108.db2.gz	WFPLSSMLNDBLSM-NWDGAFQWSA-N	-1	0	300.355	0.758	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1cc(C(=O)OC)no1	ZINC000599331545	397410003	/nfs/dbraw/zinc/41/00/03/397410003.db2.gz	GHNQDWSJWYYYBQ-WPRPVWTQSA-N	-1	0	316.335	0.331	10	30		DCEERM
O=C1[N-]C(=O)C(=NNc2ccc([N+](=O)[O-])c(Cl)c2)C(=O)N1	ZINC000006320938	415132190	/nfs/dbraw/zinc/13/21/90/415132190.db2.gz	IRUJIJOLDAYPPD-UHFFFAOYSA-N	-1	0	311.641	0.382	10	30		DCEERM
C=C[C@@H]1CCCCN1C(=O)C(=O)N1CC[C@@](COC)(C(=O)[O-])C1	ZINC000633067731	417340069	/nfs/dbraw/zinc/34/00/69/417340069.db2.gz	RIBLYHRMQIFXJY-MLGOLLRUSA-N	-1	0	324.377	0.503	10	30		DCEERM
CC(COC(=O)CCS)(COC(=O)CCS)C(=O)[O-]	ZINC000033605515	520150926	/nfs/dbraw/zinc/15/09/26/520150926.db2.gz	WFYBQZGINNOOHO-UHFFFAOYSA-N	-1	0	310.393	0.804	10	30		DCEERM
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC000408496501	526757925	/nfs/dbraw/zinc/75/79/25/526757925.db2.gz	HPICVZGHIMYVDX-AGIUHOORSA-N	-1	0	317.407	0.983	10	30		DCEERM
C=CCOC[C@@H](NC(=O)c1cc([O-])ccc1[N+](=O)[O-])C(=O)OC	ZINC000355626825	526789757	/nfs/dbraw/zinc/78/97/57/526789757.db2.gz	KBKSVZFKQBAIEO-LLVKDONJSA-N	-1	0	324.289	0.774	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)[O-]	ZINC000159597812	545860767	/nfs/dbraw/zinc/86/07/67/545860767.db2.gz	KZNROAFADSTLQZ-LLVKDONJSA-N	-1	0	310.331	0.489	10	30		DCEERM
C=CCN(CC(=O)[O-])C(=O)/C=C\c1cncc(C(=O)NC)c1	ZINC000737527375	667616159	/nfs/dbraw/zinc/61/61/59/667616159.db2.gz	OSDYCZVTMJLLIO-PLNGDYQASA-N	-1	0	303.318	0.554	10	30		DCEERM
C=CCn1cc(C(=O)N2CCc3occc3[C@@H]2C(=O)[O-])nn1	ZINC000630236188	396968127	/nfs/dbraw/zinc/96/81/27/396968127.db2.gz	DUKIBCKXRDUMBN-GFCCVEGCSA-N	-1	0	302.290	0.881	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C(=O)[O-]	ZINC000630321570	396984585	/nfs/dbraw/zinc/98/45/85/396984585.db2.gz	KAMMNIGMWXQRGQ-WDEREUQCSA-N	-1	0	318.395	0.194	10	30		DCEERM
C=CCCCNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000599044985	397326993	/nfs/dbraw/zinc/32/69/93/397326993.db2.gz	WWGROFZCAAQYET-UHFFFAOYSA-N	-1	0	303.322	0.353	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1c(C)nn(C)c1C	ZINC000578841680	397490478	/nfs/dbraw/zinc/49/04/78/397490478.db2.gz	ZKISXEIKOXMRNK-JTQLQIEISA-N	-1	0	301.368	0.735	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N[C@H]2C(=O)NCC[C@H]2C)cc1C#N	ZINC000443036375	416726815	/nfs/dbraw/zinc/72/68/15/416726815.db2.gz	LTMKZYXTIVVWLL-GMSGAONNSA-N	-1	0	320.374	0.635	10	30		DCEERM
C=CCOC[C@@H](NC(=O)NCCc1c(C)nn(C)c1C)C(=O)[O-]	ZINC000570887527	417403625	/nfs/dbraw/zinc/40/36/25/417403625.db2.gz	CEDRBEJRGPBIFD-CYBMUJFWSA-N	-1	0	324.381	0.534	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc(C(=O)OC)cc1	ZINC000092463847	395731580	/nfs/dbraw/zinc/73/15/80/395731580.db2.gz	CUQSSTOPPRNFOZ-UHFFFAOYSA-N	-1	0	313.331	0.735	10	30		DCEERM
Cc1ncc(S(=O)(=O)N2CCCC[C@H]2C(=O)[O-])cc1C#N	ZINC000261765109	396063696	/nfs/dbraw/zinc/06/36/96/396063696.db2.gz	VJBUWNZCHDZGTN-LBPRGKRZSA-N	-1	0	309.347	0.890	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)CS(=O)(=O)C1CCCC1)C(=O)[O-]	ZINC000630325755	396984702	/nfs/dbraw/zinc/98/47/02/396984702.db2.gz	LCCFAGZJLLNXAZ-LLVKDONJSA-N	-1	0	303.380	0.879	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)Cn1nnnc1-c1ccsc1)C(=O)[O-]	ZINC000630323109	396984887	/nfs/dbraw/zinc/98/48/87/396984887.db2.gz	ZICGJQNQAVTFQQ-SNVBAGLBSA-N	-1	0	321.362	0.937	10	30		DCEERM
C=CCCn1cc(C(=O)NC[C@]2(C(=O)[O-])CCCOC2)nn1	ZINC000630341181	396987294	/nfs/dbraw/zinc/98/72/94/396987294.db2.gz	SFKACJPLLNFTAB-CQSZACIVSA-N	-1	0	308.338	0.465	10	30		DCEERM
COC[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)c1ccccc1C#N	ZINC000591667298	396970361	/nfs/dbraw/zinc/97/03/61/396970361.db2.gz	KCPKUBRVAJCHQL-CQSZACIVSA-N	-1	0	324.358	0.813	10	30		DCEERM
C=CCOC[C@H](NC(=O)NC[C@H]1CCC(C)(C)O1)C(=O)[O-]	ZINC000578851934	397491284	/nfs/dbraw/zinc/49/12/84/397491284.db2.gz	NOWCLMQZBPMEJT-MNOVXSKESA-N	-1	0	300.355	0.899	10	30		DCEERM
C=CCOC[C@H]([N-]S(=O)(=O)[C@H]1CCOC[C@@H]1C)C(=O)OC	ZINC000603328199	397597561	/nfs/dbraw/zinc/59/75/61/397597561.db2.gz	UUYXLRBMPODMPU-SRVKXCTJSA-N	-1	0	321.395	0.075	10	30		DCEERM
C=CC[C@@H](CO)[N-]S(=O)(=O)c1scnc1C(=O)OC	ZINC000274190827	415335111	/nfs/dbraw/zinc/33/51/11/415335111.db2.gz	RGUNMJDYEFZMRA-ZETCQYMHSA-N	-1	0	306.365	0.145	10	30		DCEERM
C=CCOC[C@H](NC(=O)NCCc1c(C)nn(C)c1C)C(=O)[O-]	ZINC000570887528	417403227	/nfs/dbraw/zinc/40/32/27/417403227.db2.gz	CEDRBEJRGPBIFD-ZDUSSCGKSA-N	-1	0	324.381	0.534	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)N(CC)C[C@H](C)C#N	ZINC000565056240	332515547	/nfs/dbraw/zinc/51/55/47/332515547.db2.gz	NRXQHFLPNAXJLA-GHMZBOCLSA-N	-1	0	303.384	0.722	10	30		DCEERM
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCOC1	ZINC000408504013	526760044	/nfs/dbraw/zinc/76/00/44/526760044.db2.gz	UJJJNVJECINLJQ-SRVKXCTJSA-N	-1	0	303.380	0.593	10	30		DCEERM
C=CCOC[C@H](NC(=O)[C@@H]1CC(=O)Nc2ccccc21)C(=O)[O-]	ZINC000263126155	526805261	/nfs/dbraw/zinc/80/52/61/526805261.db2.gz	VRANCHQCGALPFZ-YPMHNXCESA-N	-1	0	318.329	0.884	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CCCCO1	ZINC000408482229	526841651	/nfs/dbraw/zinc/84/16/51/526841651.db2.gz	KIYCOVZFTDAGTI-JHJVBQTASA-N	-1	0	317.407	0.983	10	30		DCEERM
Cn1nnc2ccc(C(=O)[N-]S(=O)(=O)CCCC#N)cc21	ZINC000183836365	666123953	/nfs/dbraw/zinc/12/39/53/666123953.db2.gz	AHNKWLDYLAPQMS-UHFFFAOYSA-N	-1	0	307.335	0.332	10	30		DCEERM
N#C[C@H]1CN(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)CCO1	ZINC000093932382	1175685786	/nfs/dbraw/zinc/68/57/86/1175685786.db2.gz	NCJFRAGRLDMSFR-QMMMGPOBSA-N	-1	0	313.291	0.213	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)CC1(CC(=O)OC)CC1	ZINC000275250262	212224636	/nfs/dbraw/zinc/22/46/36/212224636.db2.gz	HSMGOBPRSCCLFJ-UHFFFAOYSA-N	-1	0	305.352	0.232	10	30		DCEERM
C[C@@H](CC#N)N(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000263289025	295822388	/nfs/dbraw/zinc/82/23/88/295822388.db2.gz	YLDWKZJMBDHZGF-DCAQKATOSA-N	-1	0	303.384	0.650	10	30		DCEERM
C=CCCSCCNC(=O)C(=O)NCC1(C(=O)[O-])CCC1	ZINC000595276971	396577280	/nfs/dbraw/zinc/57/72/80/396577280.db2.gz	ZQZSFQDLJCFBLQ-UHFFFAOYSA-N	-1	0	314.407	0.783	10	30		DCEERM
Cc1ccccc1C(=O)NCC(=O)Nc1nc(C#N)c(C#N)[n-]1	ZINC000075555403	158061624	/nfs/dbraw/zinc/06/16/24/158061624.db2.gz	JPFRWFNFYMHJSB-UHFFFAOYSA-N	-1	0	308.301	0.830	10	30		DCEERM
N#Cc1cncc(S(=O)(=O)[N-]C(=O)[C@@H]2CCCOCC2)c1	ZINC000408483358	160117961	/nfs/dbraw/zinc/11/79/61/160117961.db2.gz	BWSYSLULUDFRQI-LLVKDONJSA-N	-1	0	309.347	0.575	10	30		DCEERM
C=CCOC[C@H](NC(=O)c1cc([O-])ccc1[N+](=O)[O-])C(=O)OC	ZINC000355626834	415866391	/nfs/dbraw/zinc/86/63/91/415866391.db2.gz	KBKSVZFKQBAIEO-NSHDSACASA-N	-1	0	324.289	0.774	10	30		DCEERM
C=CCCn1cc(C(=O)NC2(c3nnn[n-]3)CCCC2)nn1	ZINC000584108497	416500011	/nfs/dbraw/zinc/50/00/11/416500011.db2.gz	HEHFGMCVQNZEPN-UHFFFAOYSA-N	-1	0	302.342	0.567	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cnc(C)c(C#N)c1	ZINC000571617839	417449065	/nfs/dbraw/zinc/44/90/65/417449065.db2.gz	CLRAPVSHHIINEF-LLVKDONJSA-N	-1	0	309.347	0.959	10	30		DCEERM
N#Cc1ccccc1S(=O)(=O)N1CCSC[C@H]1C(=O)[O-]	ZINC000110297458	303207219	/nfs/dbraw/zinc/20/72/19/303207219.db2.gz	XCOZJCGTGXMFMB-JTQLQIEISA-N	-1	0	312.372	0.749	10	30		DCEERM
C=CCC(C)(C)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530271494	340784457	/nfs/dbraw/zinc/78/44/57/340784457.db2.gz	IIGDTOJNDFJRGF-UHFFFAOYSA-N	-1	0	302.334	0.806	10	30		DCEERM
C=CCNC(=O)N[C@@H]1CCN([C@H](C(=O)[O-])c2ccccc2)C1=O	ZINC000414628463	526614861	/nfs/dbraw/zinc/61/48/61/526614861.db2.gz	SFSNARAFKQFXPV-OLZOCXBDSA-N	-1	0	317.345	0.898	10	30		DCEERM
C=CCOC[C@H](NC(=O)[C@H]1CC(=O)Nc2ccccc21)C(=O)[O-]	ZINC000263126148	526806818	/nfs/dbraw/zinc/80/68/18/526806818.db2.gz	VRANCHQCGALPFZ-AAEUAGOBSA-N	-1	0	318.329	0.884	10	30		DCEERM
Cn1cc(C(N)=O)cc1C(=O)[N-]S(=O)(=O)c1cccs1	ZINC000088799670	664691230	/nfs/dbraw/zinc/69/12/30/664691230.db2.gz	UFPMFUXPZBDHEC-UHFFFAOYSA-N	-1	0	313.360	0.879	10	30		DCEERM
Cc1oc(-n2cccc2)c(C#N)c1C(=O)[N-]N1CC(=O)NC1=O	ZINC000097042214	685113452	/nfs/dbraw/zinc/11/34/52/685113452.db2.gz	LAUOHJIOLVWHER-UHFFFAOYSA-N	-1	0	313.273	0.447	10	30		DCEERM
C=C(C)C[C@H](NC(=O)Cn1nc2ccccn2c1=O)C(=O)[O-]	ZINC000630318149	396983501	/nfs/dbraw/zinc/98/35/01/396983501.db2.gz	DUYHHKJKZMKOGI-JTQLQIEISA-N	-1	0	304.306	0.032	10	30		DCEERM
C=CCOCCC[N-]S(=O)(=O)c1cc(C(=O)OC)no1	ZINC000599340954	397413603	/nfs/dbraw/zinc/41/36/03/397413603.db2.gz	DARGHTWNJBUAAX-UHFFFAOYSA-N	-1	0	304.324	0.332	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1ccc(C(=O)NC)cc1)C(=O)[O-]	ZINC000274946788	415369626	/nfs/dbraw/zinc/36/96/26/415369626.db2.gz	FVHBTLVFBQQNEN-LBPRGKRZSA-N	-1	0	324.358	0.191	10	30		DCEERM
C=CC[C@@H](CO)NS(=O)(=O)c1cnc(NC(C)=O)s1	ZINC000287788347	415674060	/nfs/dbraw/zinc/67/40/60/415674060.db2.gz	KYGHZJJNUUARMK-QMMMGPOBSA-N	-1	0	305.381	0.317	10	30		DCEERM
C=CC[C@H](CO)NS(=O)(=O)c1cnc(NC(C)=O)s1	ZINC000287788346	415674281	/nfs/dbraw/zinc/67/42/81/415674281.db2.gz	KYGHZJJNUUARMK-MRVPVSSYSA-N	-1	0	305.381	0.317	10	30		DCEERM
C=CC1CCN(C(=O)C(=O)N2CC[C@H](C)[C@H](C(=O)[O-])C2)CC1	ZINC000582486783	337097674	/nfs/dbraw/zinc/09/76/74/337097674.db2.gz	RIEYPLLGXKMMJR-WCQYABFASA-N	-1	0	308.378	0.980	10	30		DCEERM
C=CCN([C@H](C)COC)S(=O)(=O)c1n[nH]cc1C(=O)[O-]	ZINC000691826808	976384356	/nfs/dbraw/zinc/38/43/56/976384356.db2.gz	VOJBHSKVZMPHQL-MRVPVSSYSA-N	-1	0	303.340	0.320	10	30		DCEERM
C=CCCSCCNC(=O)N1C[C@H](C(=O)[O-])C[C@H](O)C1	ZINC000696081769	976808013	/nfs/dbraw/zinc/80/80/13/976808013.db2.gz	FXEAVNHOVLDHPF-MNOVXSKESA-N	-1	0	302.396	0.773	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1cccc(C(=O)OC)c1	ZINC000092464081	395731457	/nfs/dbraw/zinc/73/14/57/395731457.db2.gz	DFPQDXSBAJWBCI-UHFFFAOYSA-N	-1	0	313.331	0.735	10	30		DCEERM
C=CCOC[C@@H](NC(=O)Cn1cc2ccccc2n1)C(=O)[O-]	ZINC000630186578	396957093	/nfs/dbraw/zinc/95/70/93/396957093.db2.gz	VLXUJLNDMDUOBZ-CYBMUJFWSA-N	-1	0	303.318	0.808	10	30		DCEERM
C=C(C)C[C@H](NC(=O)NCCCO[C@@H]1CCOC1)C(=O)[O-]	ZINC000630479707	397028138	/nfs/dbraw/zinc/02/81/38/397028138.db2.gz	UAAKGYLTRLMSBO-NEPJUHHUSA-N	-1	0	300.355	0.901	10	30		DCEERM
Cc1nc(C(=O)N[C@H](C(=O)[O-])[C@@H]2CCCOC2)ccc1C#N	ZINC000262723902	158836964	/nfs/dbraw/zinc/83/69/64/158836964.db2.gz	GLVDGTDMEXYXMW-YPMHNXCESA-N	-1	0	303.318	0.871	10	30		DCEERM
C#CC[C@@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(=O)[n-]1	ZINC000287357910	415660777	/nfs/dbraw/zinc/66/07/77/415660777.db2.gz	NOZFNCDMYOTMCH-LBPRGKRZSA-N	-1	0	316.386	0.941	10	30		DCEERM
C#Cc1cccc(NC(=O)C(=O)[N-]OCCCC(=O)OC)c1	ZINC000288931431	415699023	/nfs/dbraw/zinc/69/90/23/415699023.db2.gz	ZGICRNDGWCOPKC-UHFFFAOYSA-N	-1	0	304.302	0.607	10	30		DCEERM
C=CCN(C(=O)C(=O)N1CCC[C@H](C(=O)[O-])C1)[C@H](C)COC	ZINC000633069288	417340768	/nfs/dbraw/zinc/34/07/68/417340768.db2.gz	KZBABTVMPAVZGQ-NEPJUHHUSA-N	-1	0	312.366	0.359	10	30		DCEERM
C=C(C)C[C@@H](C)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530271429	266812040	/nfs/dbraw/zinc/81/20/40/266812040.db2.gz	JQKLZNWOOZTPRH-SNVBAGLBSA-N	-1	0	302.334	0.806	10	30		DCEERM
CC[C@H](C)C(=O)N1CSC[C@H]1C(=O)NCc1n[nH]c(=O)[n-]1	ZINC000330040311	336108528	/nfs/dbraw/zinc/10/85/28/336108528.db2.gz	CJGGZLZIQYUOHW-YUMQZZPRSA-N	-1	0	313.383	0.914	10	30		DCEERM
C#CCN(CC(=O)[O-])S(=O)(=O)c1ccsc1C(=O)OC	ZINC000092480007	685108819	/nfs/dbraw/zinc/10/88/19/685108819.db2.gz	KOVWFTYLSVXDSC-UHFFFAOYSA-N	-1	0	317.344	0.243	10	30		DCEERM
C[C@@H](CC#N)N(C)S(=O)(=O)N1C[C@@H]2CCC[C@@]2(C(=O)[O-])C1	ZINC000263488852	295822898	/nfs/dbraw/zinc/82/28/98/295822898.db2.gz	NUXBRASRCJZPHX-GMXVVIOVSA-N	-1	0	315.395	0.652	10	30		DCEERM
C=CC[C@H](NS(=O)(=O)c1ccc(C(=O)OC)cc1)C(=O)[O-]	ZINC000159602157	396069471	/nfs/dbraw/zinc/06/94/71/396069471.db2.gz	KPQJYIXKLIIAEJ-NSHDSACASA-N	-1	0	313.331	0.781	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@H](OC)C[C@]2(C)C(=O)[O-])nn1	ZINC000630308829	396980865	/nfs/dbraw/zinc/98/08/65/396980865.db2.gz	CXFUJLPPDZHOPW-QMTHXVAHSA-N	-1	0	308.338	0.558	10	30		DCEERM
C=C(C)COCCNC(=O)N1C[C@@H](OC)C[C@@]1(C)C(=O)[O-]	ZINC000630479226	397028829	/nfs/dbraw/zinc/02/88/29/397028829.db2.gz	JRDGQIMOSJVYFU-FZMZJTMJSA-N	-1	0	300.355	0.853	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N2CC(=O)N(C)[C@H](C)C2)cc1C#N	ZINC000407972706	397342727	/nfs/dbraw/zinc/34/27/27/397342727.db2.gz	VLCZZPWSVBKQTQ-MRVPVSSYSA-N	-1	0	320.374	0.683	10	30		DCEERM
CO[C@]1(CNC(=O)c2cc(C#N)c(SC)[n-]c2=O)CCOC1	ZINC000359783609	416358411	/nfs/dbraw/zinc/35/84/11/416358411.db2.gz	BSOQANGXVVJFRS-AWEZNQCLSA-N	-1	0	323.374	0.916	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N2CCN(C)C(=O)C2)cc1C#N	ZINC000524976492	417125689	/nfs/dbraw/zinc/12/56/89/417125689.db2.gz	BIIJQQOBLLNIOI-UHFFFAOYSA-N	-1	0	306.347	0.295	10	30		DCEERM
C=CCN(C(=O)C(=O)N1CC[C@](COC)(C(=O)[O-])C1)C1CC1	ZINC000633067508	417341795	/nfs/dbraw/zinc/34/17/95/417341795.db2.gz	LTGKFXDBHCGAND-HNNXBMFYSA-N	-1	0	310.350	0.113	10	30		DCEERM
C=CCOC[C@@H](NC(=O)[C@@H](C)NC(=O)c1ccccc1)C(=O)[O-]	ZINC000455875392	417619852	/nfs/dbraw/zinc/61/98/52/417619852.db2.gz	JNWRZQJESDOHTM-DGCLKSJQSA-N	-1	0	320.345	0.577	10	30		DCEERM
CC#CC[C@@H](CO)N=c1nn[n-]n1Cc1ccc(OC)cc1	ZINC000631332087	417856662	/nfs/dbraw/zinc/85/66/62/417856662.db2.gz	ZMQOMACMMMXSLQ-ZDUSSCGKSA-N	-1	0	301.350	0.338	10	30		DCEERM
CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccccc2C#N)C1	ZINC000021811967	294652524	/nfs/dbraw/zinc/65/25/24/294652524.db2.gz	CCSPKSDLRUHFAP-WDEREUQCSA-N	-1	0	310.331	0.421	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	ZINC000408485172	526841413	/nfs/dbraw/zinc/84/14/13/526841413.db2.gz	PGBXJFMGQDVJQG-HTQZYQBOSA-N	-1	0	301.286	0.976	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)c1cnn(C)c1C	ZINC000408480350	526841791	/nfs/dbraw/zinc/84/17/91/526841791.db2.gz	HKTYWDIFXZBYLT-ZYHUDNBSSA-N	-1	0	313.379	0.515	10	30		DCEERM
C=CCCC(=O)[N-]S(=O)(=O)N1CCC[C@@H]1C(=O)OCC	ZINC000735776905	667035266	/nfs/dbraw/zinc/03/52/66/667035266.db2.gz	WLRYXDYMOHBJPX-SNVBAGLBSA-N	-1	0	304.368	0.341	10	30		DCEERM
C#CCSCCNC(=O)N[C@@H](Cc1cncs1)C(=O)[O-]	ZINC000719095272	685308625	/nfs/dbraw/zinc/30/86/25/685308625.db2.gz	IOBWYVJDBGABIH-JTQLQIEISA-N	-1	0	313.404	0.804	10	30		DCEERM
C=CCN([C@H](C)COC)S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689255859	968892921	/nfs/dbraw/zinc/89/29/21/968892921.db2.gz	GNOXTVXEMLTPNA-MNOVXSKESA-N	-1	0	306.384	0.303	10	30		DCEERM
C#CC[C@@H](NC(=O)c1c(Br)cnn1C)C(=O)[O-]	ZINC000693051373	976583238	/nfs/dbraw/zinc/58/32/38/976583238.db2.gz	IOBVIIHGNAOJIR-SSDOTTSWSA-N	-1	0	300.112	0.389	10	30		DCEERM
Cn1cccc(N=C([O-])N2CC[C@@H]3OCCN(C)[C@@H]3C2)c1=O	ZINC000329054673	396837505	/nfs/dbraw/zinc/83/75/05/396837505.db2.gz	XLBWJRCYPAUERL-OLZOCXBDSA-N	-1	0	306.366	0.336	10	30		DCEERM
C=C(C)C[C@H](NC(=O)c1ccc(=O)n(CCCOC)n1)C(=O)[O-]	ZINC000630323122	396984832	/nfs/dbraw/zinc/98/48/32/396984832.db2.gz	ZJAIBGJHMVEPMT-LBPRGKRZSA-N	-1	0	323.349	0.429	10	30		DCEERM
C=CCOCCCNC(=O)N1C[C@@H](OC)C[C@@]1(C)C(=O)[O-]	ZINC000630483383	397030046	/nfs/dbraw/zinc/03/00/46/397030046.db2.gz	NQYQHXJLQVABSN-FZMZJTMJSA-N	-1	0	300.355	0.853	10	30		DCEERM
C=CCN(CC(F)(F)F)C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC000602086987	397297266	/nfs/dbraw/zinc/29/72/66/397297266.db2.gz	VCIUFVAGSLESJI-UHFFFAOYSA-N	-1	0	316.239	0.397	10	30		DCEERM
C[N@@H+]1CC[C@@H]2OCCN(C(=O)c3ccc(C#N)c([O-])c3)[C@@H]2C1	ZINC000408041918	160020152	/nfs/dbraw/zinc/02/01/52/160020152.db2.gz	OZUJMHLIWZKPLU-HIFRSBDPSA-N	-1	0	301.346	0.809	10	30		DCEERM
CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1C(=O)[O-]	ZINC000071134392	415404477	/nfs/dbraw/zinc/40/44/77/415404477.db2.gz	OGGZSVXCHFNXKA-YUMQZZPRSA-N	-1	0	309.340	0.425	10	30		DCEERM
C=CC[C@H](CO)NS(=O)(=O)c1cn(C)nc1C(F)(F)F	ZINC000292973325	415852723	/nfs/dbraw/zinc/85/27/23/415852723.db2.gz	DPUCBTHNUYLKER-SSDOTTSWSA-N	-1	0	313.301	0.654	10	30		DCEERM
CSc1[n-]c(=O)c(C(=O)N[C@H]2C(=O)NCC[C@@H]2C)cc1C#N	ZINC000443036381	416726585	/nfs/dbraw/zinc/72/65/85/416726585.db2.gz	LTMKZYXTIVVWLL-OIBJUYFYSA-N	-1	0	320.374	0.635	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cnc(C)c(C#N)c1	ZINC000571617840	417449516	/nfs/dbraw/zinc/44/95/16/417449516.db2.gz	CLRAPVSHHIINEF-NSHDSACASA-N	-1	0	309.347	0.959	10	30		DCEERM
CC(C)(C)OC(=O)N1C[C@H](OS(C)(=O)=O)C[C@@H]1C(=O)[O-]	ZINC000071134390	278418182	/nfs/dbraw/zinc/41/81/82/278418182.db2.gz	OGGZSVXCHFNXKA-HTQZYQBOSA-N	-1	0	309.340	0.425	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1cn(CC)c(C)n1	ZINC000556714870	331727136	/nfs/dbraw/zinc/72/71/36/331727136.db2.gz	XNAPTBZCXSANPW-SNVBAGLBSA-N	-1	0	301.368	0.909	10	30		DCEERM
C=C(C)COCCNC(=O)C(=O)N1CC[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000580312369	333097834	/nfs/dbraw/zinc/09/78/34/333097834.db2.gz	KHNHIXSVXHOSSG-VXGBXAGGSA-N	-1	0	312.366	0.265	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000565419763	333497950	/nfs/dbraw/zinc/49/79/50/333497950.db2.gz	ZBNHYHVCDGLXBV-TUAOUCFPSA-N	-1	0	318.395	0.209	10	30		DCEERM
C=CCC[C@H](NS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1)C(=O)[O-]	ZINC000315988790	340677746	/nfs/dbraw/zinc/67/77/46/340677746.db2.gz	FUWUQSKFVOYYHR-DCAQKATOSA-N	-1	0	306.384	0.349	10	30		DCEERM
Cc1ccn2ncc(C(=O)[N-]S(=O)(=O)N3CCCC3)c2n1	ZINC000076100415	665968075	/nfs/dbraw/zinc/96/80/75/665968075.db2.gz	IFQUNSWRKOREPK-UHFFFAOYSA-N	-1	0	309.351	0.683	10	30		DCEERM
COCCNC(=O)C(C#N)=C([O-])c1ccc(-c2ncon2)cc1	ZINC000170960457	664597603	/nfs/dbraw/zinc/59/76/03/664597603.db2.gz	ZCFQGQAARXHNHT-LBPRGKRZSA-N	-1	0	314.301	0.822	10	30		DCEERM
C=CCOC[C@@H](NC(=O)c1ccn(C2CCOCC2)n1)C(=O)[O-]	ZINC000630187848	396956766	/nfs/dbraw/zinc/95/67/66/396956766.db2.gz	SPFRHCJQQFAZCE-CYBMUJFWSA-N	-1	0	323.349	0.620	10	30		DCEERM
C=C(C)C[C@H](NC(=O)CN1c2ccccc2OCC1=O)C(=O)[O-]	ZINC000630316726	396983258	/nfs/dbraw/zinc/98/32/58/396983258.db2.gz	GYGGHFNZLAAUMU-NSHDSACASA-N	-1	0	318.329	0.948	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)CNC(=O)c1cccc(OC)c1)C(=O)[O-]	ZINC000630319888	396984517	/nfs/dbraw/zinc/98/45/17/396984517.db2.gz	JZLUMRUQAUPARO-CYBMUJFWSA-N	-1	0	320.345	0.961	10	30		DCEERM
C=C(C)C[C@H](NC(=O)CC1(CS(C)(=O)=O)CC1)C(=O)[O-]	ZINC000630319676	396984669	/nfs/dbraw/zinc/98/46/69/396984669.db2.gz	FOKZGATYLYURCU-JTQLQIEISA-N	-1	0	303.380	0.737	10	30		DCEERM
C=C(C)C[C@H](NC(=O)c1ccc(S(=O)(=O)NC)o1)C(=O)[O-]	ZINC000630327328	396984975	/nfs/dbraw/zinc/98/49/75/396984975.db2.gz	ZFBQJEFGMWJBFH-QMMMGPOBSA-N	-1	0	316.335	0.337	10	30		DCEERM
C=C(C)C[C@@H]([N-]S(=O)(=O)Cc1cc(C)no1)C(=O)OC	ZINC000601502552	397154823	/nfs/dbraw/zinc/15/48/23/397154823.db2.gz	QBXIVSKGRTVZQY-LLVKDONJSA-N	-1	0	302.352	0.910	10	30		DCEERM
CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@@H]1C(=O)[O-]	ZINC000071134391	415406315	/nfs/dbraw/zinc/40/63/15/415406315.db2.gz	OGGZSVXCHFNXKA-JGVFFNPUSA-N	-1	0	309.340	0.425	10	30		DCEERM
C#CCN(C(=O)C(=O)N1CCC[C@H](C(=O)[O-])C1)C1CCCC1	ZINC000491484314	416601928	/nfs/dbraw/zinc/60/19/28/416601928.db2.gz	IBRTUFHJXBLDLV-LBPRGKRZSA-N	-1	0	306.362	0.714	10	30		DCEERM
C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N[C@@H](C(=O)[O-])c1ccn(C)n1	ZINC000576443260	417609343	/nfs/dbraw/zinc/60/93/43/417609343.db2.gz	YDDQXVVZVKEMSV-RTXFEEFZSA-N	-1	0	322.365	0.826	10	30		DCEERM
C=CCSCCNC(=O)C(=O)N1CCC[C@H](C(=O)[O-])C1	ZINC000420546928	337508004	/nfs/dbraw/zinc/50/80/04/337508004.db2.gz	XNGNANIAHUWTHV-JTQLQIEISA-N	-1	0	300.380	0.345	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)[C@H]1CCCOC1	ZINC000408503433	527464883	/nfs/dbraw/zinc/46/48/83/527464883.db2.gz	VVKTVIFWMMDXOC-TUAOUCFPSA-N	-1	0	303.380	0.593	10	30		DCEERM
Cc1ccn2ncc(C(=O)[N-]S(=O)(=O)c3cnn(C)c3)c2n1	ZINC000070031727	665727929	/nfs/dbraw/zinc/72/79/29/665727929.db2.gz	MRWUDAIRTKQSBK-UHFFFAOYSA-N	-1	0	320.334	0.465	10	30		DCEERM
COCCCNC(=O)C(C#N)=C([O-])c1cnn2c1CCCC2	ZINC000125598710	668373717	/nfs/dbraw/zinc/37/37/17/668373717.db2.gz	ZZEFSEVQBSUZBZ-NSHDSACASA-N	-1	0	304.350	0.695	10	30		DCEERM
C=CCC[C@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)[O-]	ZINC000315982977	774910396	/nfs/dbraw/zinc/91/03/96/774910396.db2.gz	BKQPBWQUCYRTSI-LBPRGKRZSA-N	-1	0	324.358	0.879	10	30		DCEERM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)[O-]	ZINC000013747258	181889460	/nfs/dbraw/zinc/88/94/60/181889460.db2.gz	FBACPQRDRHZPJR-ONGXEEELSA-N	-1	0	310.375	0.233	10	30		DCEERM
O=C([O-])C[C@@H]1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)NC1=O	ZINC000038190484	395731406	/nfs/dbraw/zinc/73/14/06/395731406.db2.gz	LMSUOHVDSOQMOE-FVNYMESBSA-N	-1	0	322.302	0.991	10	30		DCEERM
C[C@H](NC(=O)CSc1n[nH]c(=O)[n-]1)C(=O)N1CCCCC1	ZINC000329244763	416157873	/nfs/dbraw/zinc/15/78/73/416157873.db2.gz	QBJVUAFDKXSKDV-QMMMGPOBSA-N	-1	0	313.383	0.960	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCC1	ZINC000564539373	416893213	/nfs/dbraw/zinc/89/32/13/416893213.db2.gz	RRERWRCPKNXVQG-JTQLQIEISA-N	-1	0	319.379	0.669	10	30		DCEERM
C=CC1CCN(C(=O)C(=O)N2CC[C@@H](C)[C@H](C(=O)[O-])C2)CC1	ZINC000582486782	337097705	/nfs/dbraw/zinc/09/77/05/337097705.db2.gz	RIEYPLLGXKMMJR-DGCLKSJQSA-N	-1	0	308.378	0.980	10	30		DCEERM
C=C(C)COCCNC(=O)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000420567696	337506980	/nfs/dbraw/zinc/50/69/80/337506980.db2.gz	WEAJQJSHLRBPQD-UHFFFAOYSA-N	-1	0	320.345	0.710	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](C(=O)[O-])C2)cn1	ZINC000228697511	395872490	/nfs/dbraw/zinc/87/24/90/395872490.db2.gz	JRMBSVLOMCJBCG-UWVGGRQHSA-N	-1	0	309.347	0.875	10	30		DCEERM
C=CC[C@H](CO)[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-]	ZINC000273537948	395928318	/nfs/dbraw/zinc/92/83/18/395928318.db2.gz	SIZUVSYCSKWOPL-MRVPVSSYSA-N	-1	0	304.299	0.949	10	30		DCEERM
COC[C@]1(C(=O)[O-])CCN(C(=O)COc2ccc(C#N)cc2)C1	ZINC000261847787	396071951	/nfs/dbraw/zinc/07/19/51/396071951.db2.gz	JDVPYYCXZCZAMR-INIZCTEOSA-N	-1	0	318.329	0.887	10	30		DCEERM
C=CC[C@H](CO)C[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000594773765	396511955	/nfs/dbraw/zinc/51/19/55/396511955.db2.gz	UJNVTLGOFJGFIZ-VIFPVBQESA-N	-1	0	301.324	0.453	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)C(=O)N2CC[C@H](C)[C@@H](C(=O)[O-])C2)C1	ZINC000629780016	396830846	/nfs/dbraw/zinc/83/08/46/396830846.db2.gz	NEFQKQSUFGWZFS-XQQFMLRXSA-N	-1	0	308.378	0.980	10	30		DCEERM
C=CCOCCCNC(=O)N1C[C@@H](OC)C[C@]1(C)C(=O)[O-]	ZINC000630483385	397030010	/nfs/dbraw/zinc/03/00/10/397030010.db2.gz	NQYQHXJLQVABSN-SMDDNHRTSA-N	-1	0	300.355	0.853	10	30		DCEERM
Cn1cc(C#N)c(=NC(=O)N=c2cc([C@H]3CCCO3)[nH][nH]2)[n-]1	ZINC000619320052	397118548	/nfs/dbraw/zinc/11/85/48/397118548.db2.gz	ACDYHVAYDOWKNU-SNVBAGLBSA-N	-1	0	301.310	0.354	10	30		DCEERM
CSc1nc(=NC(=O)N2C[C@@H]3COC[C@H](C2)O3)s[n-]1	ZINC000328730667	416128740	/nfs/dbraw/zinc/12/87/40/416128740.db2.gz	GDTXJRXPDOEOBF-KNVOCYPGSA-N	-1	0	302.381	0.905	10	30		DCEERM
CO[C@@]1(CNC(=O)c2cc(C#N)c(SC)[n-]c2=O)CCOC1	ZINC000359783614	416358224	/nfs/dbraw/zinc/35/82/24/416358224.db2.gz	BSOQANGXVVJFRS-CQSZACIVSA-N	-1	0	323.374	0.916	10	30		DCEERM
C=CC1CCN(C(=O)C(=O)N2CC[C@@](COC)(C(=O)[O-])C2)CC1	ZINC000633065042	417337362	/nfs/dbraw/zinc/33/73/62/417337362.db2.gz	XKMSWQZPFXQXKP-MRXNPFEDSA-N	-1	0	324.377	0.361	10	30		DCEERM
CCN1CCN(C(=O)c2cc(C#N)c(SC)[n-]c2=O)CC1=O	ZINC000542660009	287943452	/nfs/dbraw/zinc/94/34/52/287943452.db2.gz	BTZFNGNREUTDEZ-UHFFFAOYSA-N	-1	0	320.374	0.685	10	30		DCEERM
C[C@H](CC#N)N(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000263289026	298275118	/nfs/dbraw/zinc/27/51/18/298275118.db2.gz	YLDWKZJMBDHZGF-VWYCJHECSA-N	-1	0	303.384	0.650	10	30		DCEERM
O=C(NCc1n[nH]c(=O)[n-]1)[C@H]1CSCN1C(=O)C1CCC1	ZINC000330042502	336108793	/nfs/dbraw/zinc/10/87/93/336108793.db2.gz	GUQDBYJHDADXQI-MRVPVSSYSA-N	-1	0	311.367	0.668	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC[C@@H](C(=O)[O-])C1	ZINC000424480148	337837626	/nfs/dbraw/zinc/83/76/26/337837626.db2.gz	FZAPEYZKFOIBDS-TUAOUCFPSA-N	-1	0	310.350	0.017	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1csnc1C(=O)[O-]	ZINC000516461300	338012940	/nfs/dbraw/zinc/01/29/40/338012940.db2.gz	NRPKIVVOGLRANM-YUMQZZPRSA-N	-1	0	318.376	0.711	10	30		DCEERM
C#C[C@H]1CCCN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C1	ZINC000692287746	954694666	/nfs/dbraw/zinc/69/46/66/954694666.db2.gz	MYEBFISSKQTFSA-NSHDSACASA-N	-1	0	300.380	0.373	10	30		DCEERM
C#CC[C@H](NC(=O)c1c(Br)cnn1C)C(=O)[O-]	ZINC000693051374	976583375	/nfs/dbraw/zinc/58/33/75/976583375.db2.gz	IOBVIIHGNAOJIR-ZETCQYMHSA-N	-1	0	300.112	0.389	10	30		DCEERM
Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CCO[C@H](C#N)C2)c1	ZINC000264449549	238195629	/nfs/dbraw/zinc/19/56/29/238195629.db2.gz	CMXZGWJIROWFPN-LLVKDONJSA-N	-1	0	323.374	0.731	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(F)(F)F)cn1	ZINC000159692538	396070615	/nfs/dbraw/zinc/07/06/15/396070615.db2.gz	KRDNLODRUBKIFT-UHFFFAOYSA-N	-1	0	323.252	0.591	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@H](OC)C[C@@]2(C)C(=O)[O-])nn1	ZINC000630308832	396980933	/nfs/dbraw/zinc/98/09/33/396980933.db2.gz	CXFUJLPPDZHOPW-YGRLFVJLSA-N	-1	0	308.338	0.558	10	30		DCEERM
C=CCCn1cc(C(=O)NC[C@@]2(C(=O)[O-])CCCOC2)nn1	ZINC000630341180	396987160	/nfs/dbraw/zinc/98/71/60/396987160.db2.gz	SFKACJPLLNFTAB-AWEZNQCLSA-N	-1	0	308.338	0.465	10	30		DCEERM
C=CCC[C@@H](NC(=O)c1c[n-]n2c1nccc2=O)C(=O)OCC	ZINC000598739941	397287146	/nfs/dbraw/zinc/28/71/46/397287146.db2.gz	MAXSKDNLWFBXSI-LLVKDONJSA-N	-1	0	318.333	0.650	10	30		DCEERM
C=CCCCCNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000599034925	397325460	/nfs/dbraw/zinc/32/54/60/397325460.db2.gz	ROQQBVJLHFQEND-UHFFFAOYSA-N	-1	0	317.349	0.743	10	30		DCEERM
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C#CCOCCN(C)S(=O)(=O)c1cc(C(=O)[O-])oc1C	ZINC000688027699	976161924	/nfs/dbraw/zinc/16/19/24/976161924.db2.gz	JBDREDSAGPYYAW-UHFFFAOYSA-N	-1	0	301.320	0.557	10	30		DCEERM
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COC[C@@]1(C(=O)[O-])CCN(C(=O)COc2ccc(C#N)cc2)C1	ZINC000261847788	396072064	/nfs/dbraw/zinc/07/20/64/396072064.db2.gz	JDVPYYCXZCZAMR-MRXNPFEDSA-N	-1	0	318.329	0.887	10	30		DCEERM
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CC#CC[C@H](NS(=O)(=O)Cc1cccc(OC)c1)C(=O)[O-]	ZINC000542859805	416634254	/nfs/dbraw/zinc/63/42/54/416634254.db2.gz	YIMUMARWLGOOQW-ZDUSSCGKSA-N	-1	0	311.359	0.981	10	30		DCEERM
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COCC[C@H](NS(=O)(=O)Cc1ccccc1C#N)C(=O)[O-]	ZINC000052785963	657975452	/nfs/dbraw/zinc/97/54/52/657975452.db2.gz	JAYAGDIHUGSLRS-LBPRGKRZSA-N	-1	0	312.347	0.467	10	30		DCEERM
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C=CC[C@H](NS(=O)(=O)c1cccc(C(=O)OC)c1)C(=O)[O-]	ZINC000159611535	396069363	/nfs/dbraw/zinc/06/93/63/396069363.db2.gz	BISYVRKXEZQASN-NSHDSACASA-N	-1	0	313.331	0.781	10	30		DCEERM
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CC#CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])s1)C(=O)[O-]	ZINC000541931115	340990137	/nfs/dbraw/zinc/99/01/37/340990137.db2.gz	UIPVTSKIUWPIFI-SSDOTTSWSA-N	-1	0	318.332	0.801	10	30		DCEERM
CC(C)[C@@H](CNC(=O)CN1CC(=O)NC1=O)N1CCOCC1	ZINC000329235231	546045000	/nfs/dbraw/zinc/04/50/00/546045000.db2.gz	NGZIERHKWCZPNQ-LLVKDONJSA-N	-1	0	312.370	0.692	10	30		DCEERM
Cn1nccc1CCC(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000122510260	659566334	/nfs/dbraw/zinc/56/63/34/659566334.db2.gz	ZNAKBRMDZLSNAM-UHFFFAOYSA-N	-1	0	318.358	0.729	10	30		DCEERM
Cc1cc(C([O-])=C(C#N)C(=O)N2CCS(=O)(=O)CC2)c(C)[nH]1	ZINC000732909610	664974036	/nfs/dbraw/zinc/97/40/36/664974036.db2.gz	DPLZFXGEDSOMJH-LBPRGKRZSA-N	-1	0	323.374	0.211	10	30		DCEERM
C=CCC[C@@H](NS(=O)(=O)c1cnc(C)c(C#N)c1)C(=O)[O-]	ZINC000316721061	774982161	/nfs/dbraw/zinc/98/21/61/774982161.db2.gz	XYIKGFDFLQQUII-GFCCVEGCSA-N	-1	0	309.347	0.959	10	30		DCEERM
C=C(C)C[C@@H](NC(=O)CS(=O)(=O)N(CC)CC)C(=O)[O-]	ZINC000630323963	396984814	/nfs/dbraw/zinc/98/48/14/396984814.db2.gz	CITSMHCVCGRFAN-SNVBAGLBSA-N	-1	0	306.384	0.194	10	30		DCEERM
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C=CCOCCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599342721	397414914	/nfs/dbraw/zinc/41/49/14/397414914.db2.gz	UCLVFGQLPNIRAJ-UHFFFAOYSA-N	-1	0	304.328	0.199	10	30		DCEERM
CNC(=O)c1ccc(S(=O)(=O)[N-]c2nn(C)cc2C#N)cc1	ZINC000123363359	286960045	/nfs/dbraw/zinc/96/00/45/286960045.db2.gz	CKVYFJLWQURVIB-UHFFFAOYSA-N	-1	0	319.346	0.452	10	30		DCEERM
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C=CC[C@H](CO)NC(=O)c1cc(F)ccc1[N-]S(C)(=O)=O	ZINC000185898729	527206461	/nfs/dbraw/zinc/20/64/61/527206461.db2.gz	KUYMFQZWLFNLAU-SNVBAGLBSA-N	-1	0	316.354	0.864	10	30		DCEERM
C=CCN(CC(=O)NCC(=O)[O-])Cc1cccc([N+](=O)[O-])c1	ZINC000262236908	527581396	/nfs/dbraw/zinc/58/13/96/527581396.db2.gz	OEOCSHYIYCFDCU-UHFFFAOYSA-N	-1	0	307.306	0.784	10	30		DCEERM
CCCCCNC(=O)C(C#N)=C([O-])c1cc(C(N)=O)cn1C	ZINC000119931489	667226616	/nfs/dbraw/zinc/22/66/16/667226616.db2.gz	XBFHFOOCZIXGNU-NSHDSACASA-N	-1	0	304.350	0.753	10	30		DCEERM
C=CCNC(=O)NC(=O)CN(CC(=O)[O-])Cc1ccccc1	ZINC000692410518	976452169	/nfs/dbraw/zinc/45/21/69/976452169.db2.gz	ZHTOQZGRHOSSAH-UHFFFAOYSA-N	-1	0	305.334	0.585	10	30		DCEERM
O=C([O-])CCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)C1=O	ZINC000006221080	395682979	/nfs/dbraw/zinc/68/29/79/395682979.db2.gz	JFFHRDJVHYQRFF-JXMROGBWSA-N	-1	0	304.258	0.864	10	30		DCEERM
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C=CC[C@H](NS(=O)(=O)c1ccsc1C(=O)OC)C(=O)[O-]	ZINC000159600767	416007347	/nfs/dbraw/zinc/00/73/47/416007347.db2.gz	AIKWYQWMCOJTMU-ZETCQYMHSA-N	-1	0	319.360	0.842	10	30		DCEERM
C=CCNC(=O)[C@H](C)S(=O)(=O)c1nnc(-c2ccccc2)[n-]1	ZINC000350183291	416265987	/nfs/dbraw/zinc/26/59/87/416265987.db2.gz	GBFAUHBVBCEUDM-JTQLQIEISA-N	-1	0	320.374	0.936	10	30		DCEERM
C=CCC[C@H](NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)[O-]	ZINC000262842759	527481019	/nfs/dbraw/zinc/48/10/19/527481019.db2.gz	HCYOCKVXWGXMOO-BDAKNGLRSA-N	-1	0	322.283	0.933	10	30		DCEERM
C#CC[C@@H](NC(=O)[C@@H]1CCCO[C@H]1c1nccn1CC)C(=O)[O-]	ZINC000910047996	663840640	/nfs/dbraw/zinc/84/06/40/663840640.db2.gz	BISBLMOJDIVKDZ-JHJVBQTASA-N	-1	0	319.361	0.963	10	30		DCEERM
C=CC[C@@H](CO)NC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[nH]1	ZINC000273615422	395933838	/nfs/dbraw/zinc/93/38/38/395933838.db2.gz	XBGFUPDWLAWXDM-QMMMGPOBSA-N	-1	0	304.306	0.411	10	30		DCEERM
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@H](c2n[nH]c(=O)[n-]2)C1	ZINC000614518891	397463021	/nfs/dbraw/zinc/46/30/21/397463021.db2.gz	OROZCMJPXQARCN-RYUDHWBXSA-N	-1	0	321.381	0.687	10	30		DCEERM
C=CCN(CCOC)C(=O)C(=O)NCc1ccc(C(=O)[O-])cc1	ZINC000420584371	416419164	/nfs/dbraw/zinc/41/91/64/416419164.db2.gz	MEDOPQZMRMFSDA-UHFFFAOYSA-N	-1	0	320.345	0.662	10	30		DCEERM
C=CC1CCN(C(=O)C(=O)N2CC[C@](COC)(C(=O)[O-])C2)CC1	ZINC000633065041	417338305	/nfs/dbraw/zinc/33/83/05/417338305.db2.gz	XKMSWQZPFXQXKP-INIZCTEOSA-N	-1	0	324.377	0.361	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)C[C@H](OCC)C1CC1)C(=O)[O-]	ZINC000629295721	417773135	/nfs/dbraw/zinc/77/31/35/417773135.db2.gz	OAXZDCKEBLUMMY-NEPJUHHUSA-N	-1	0	303.380	0.588	10	30		DCEERM
C=CCn1cc(CNC(=O)N2CC[C@H](C)[C@@H](C(=O)[O-])C2)nn1	ZINC000580188614	332993633	/nfs/dbraw/zinc/99/36/33/332993633.db2.gz	ZNNOMMCYGFIQKM-JQWIXIFHSA-N	-1	0	307.354	0.716	10	30		DCEERM
C=CC[C@H](NS(=O)(=O)c1ccc(C)c(C(N)=O)c1)C(=O)[O-]	ZINC000159596609	545861218	/nfs/dbraw/zinc/86/12/18/545861218.db2.gz	IGVFEBSJBICFGB-NSHDSACASA-N	-1	0	312.347	0.402	10	30		DCEERM
CCOCCCNC(=O)C(C#N)=C([O-])c1cc(C#N)cn1C	ZINC000176086047	657806242	/nfs/dbraw/zinc/80/62/42/657806242.db2.gz	QSGSVLMJFOOVOP-GFCCVEGCSA-N	-1	0	302.334	0.762	10	30		DCEERM
C=CCN1C(=O)c2ccc(C(=O)[N-]S(=O)(=O)CC)cc2C1=O	ZINC000732607556	664948407	/nfs/dbraw/zinc/94/84/07/664948407.db2.gz	HMBDCHYDSKTIOO-UHFFFAOYSA-N	-1	0	322.342	0.548	10	30		DCEERM
C=CC[C@H](CO)NC(=O)c1ccc2c(c1)[n-]c(=S)[nH]c2=O	ZINC000185383539	666415774	/nfs/dbraw/zinc/41/57/74/666415774.db2.gz	ZRUHVUCPJBVEJV-SECBINFHSA-N	-1	0	305.359	0.879	10	30		DCEERM
CCC(CC)S(=O)(=O)[N-]C(=O)c1cc(C(N)=O)cn1C	ZINC000088814300	685093066	/nfs/dbraw/zinc/09/30/66/685093066.db2.gz	RYUCHFLSNIZDDZ-UHFFFAOYSA-N	-1	0	301.368	0.947	10	30		DCEERM
C=CCCn1cc(C(=O)N2C[C@@H](OC)C[C@@]2(C)C(=O)[O-])nn1	ZINC000630308823	396981335	/nfs/dbraw/zinc/98/13/35/396981335.db2.gz	CXFUJLPPDZHOPW-HZMBPMFUSA-N	-1	0	308.338	0.558	10	30		DCEERM
C=C(C)C[C@H](NC(=O)NCCCO[C@H]1CCOC1)C(=O)[O-]	ZINC000630479709	397028477	/nfs/dbraw/zinc/02/84/77/397028477.db2.gz	UAAKGYLTRLMSBO-RYUDHWBXSA-N	-1	0	300.355	0.901	10	30		DCEERM
C=CCCn1cc(C(=O)N[C@H](C[C@H]2CCCOC2)C(=O)[O-])nn1	ZINC000630268779	396975795	/nfs/dbraw/zinc/97/57/95/396975795.db2.gz	BVEHXZSGYXCWOD-VXGBXAGGSA-N	-1	0	322.365	0.854	10	30		DCEERM
C=CCSCC[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599226666	397369080	/nfs/dbraw/zinc/36/90/80/397369080.db2.gz	ZDIMLHJQXCGBDL-UHFFFAOYSA-N	-1	0	306.369	0.526	10	30		DCEERM
C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(C#N)c2)CCC(=O)NC1	ZINC000408477331	160117196	/nfs/dbraw/zinc/11/71/96/160117196.db2.gz	OAPFSCWYOIKFKE-CQSZACIVSA-N	-1	0	321.358	0.279	10	30		DCEERM
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](c2nnn[n-]2)C1	ZINC000612816825	416670934	/nfs/dbraw/zinc/67/09/34/416670934.db2.gz	NLUBUGPHNVKULK-VXGBXAGGSA-N	-1	0	306.370	0.377	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNC(=O)c1c[nH]c2nc(=O)[n-]c(=O)c-2c1	ZINC000566119702	417042663	/nfs/dbraw/zinc/04/26/63/417042663.db2.gz	WASJDKXTDXMGKK-KWQFWETISA-N	-1	0	316.317	0.757	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc(C(=O)NC)cc1	ZINC000092463942	341448198	/nfs/dbraw/zinc/44/81/98/341448198.db2.gz	JRACVHKMRMVZAC-UHFFFAOYSA-N	-1	0	312.347	0.308	10	30		DCEERM
C=CCSCCNC(=O)C(=O)N1CC[C@H](C)[C@H](C(=O)[O-])C1	ZINC000565481205	341528736	/nfs/dbraw/zinc/52/87/36/341528736.db2.gz	QCGXDIJZTKAZNR-WDEREUQCSA-N	-1	0	314.407	0.591	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCOC1	ZINC000408495497	527463969	/nfs/dbraw/zinc/46/39/69/527463969.db2.gz	FBOFYCPCVXAPHF-UPJWGTAASA-N	-1	0	317.407	0.840	10	30		DCEERM
Cc1ncc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1C#N	ZINC000261619879	396049671	/nfs/dbraw/zinc/04/96/71/396049671.db2.gz	GGILLPLAAZCIDV-SNVBAGLBSA-N	-1	0	309.347	0.747	10	30		DCEERM
C=CCCOCC[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000594765328	396509901	/nfs/dbraw/zinc/50/99/01/396509901.db2.gz	KGYGZJPVBPJAQD-UHFFFAOYSA-N	-1	0	301.324	0.861	10	30		DCEERM
C=CCOCCCNC(=O)c1cc(S(N)(=O)=O)ccc1[O-]	ZINC000618515562	396987350	/nfs/dbraw/zinc/98/73/50/396987350.db2.gz	DDCJHEBOTQZHSK-UHFFFAOYSA-N	-1	0	314.363	0.362	10	30		DCEERM
C[C@@H](C(=O)N[C@@H](c1nnn[n-]1)c1ccccc1)n1cnc(C#N)n1	ZINC000619619853	397162148	/nfs/dbraw/zinc/16/21/48/397162148.db2.gz	WZHUADBGBPGNRQ-JOYOIKCWSA-N	-1	0	323.320	0.130	10	30		DCEERM
C=CC(C)(C)CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000527981478	337777364	/nfs/dbraw/zinc/77/73/64/337777364.db2.gz	JNYFAIACVVYJCW-UHFFFAOYSA-N	-1	0	317.349	0.599	10	30		DCEERM
C=CCC[C@H](NS(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-]	ZINC000315988785	340677743	/nfs/dbraw/zinc/67/77/43/340677743.db2.gz	FUWUQSKFVOYYHR-AXFHLTTASA-N	-1	0	306.384	0.349	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)c1cn(C)nc1C	ZINC000408446621	526841995	/nfs/dbraw/zinc/84/19/95/526841995.db2.gz	NTVWHTXLFPWJDJ-ZYHUDNBSSA-N	-1	0	313.379	0.515	10	30		DCEERM
C=CCC1(C(=O)[O-])CN(S(=O)(=O)N2CCC[C@H](C)C2)C1	ZINC000722898990	658135956	/nfs/dbraw/zinc/13/59/56/658135956.db2.gz	ZETQHBDZAMZVLR-NSHDSACASA-N	-1	0	302.396	0.926	10	30		DCEERM
C=CCc1cc(CNC(=O)c2cc(=O)[nH][n-]2)cc(OC)c1OC	ZINC000732279313	664911634	/nfs/dbraw/zinc/91/16/34/664911634.db2.gz	IQZAREOGZSKGDK-UHFFFAOYSA-N	-1	0	317.345	0.924	10	30		DCEERM
C=CC[C@H](CO)NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000320608642	1190439793	/nfs/dbraw/zinc/43/97/93/1190439793.db2.gz	CICLWTNMJVLVSZ-MRVPVSSYSA-N	-1	0	302.308	0.516	10	30		DCEERM
Cn1cc(C#N)c([N-]S(=O)(=O)c2cccc(C(N)=O)c2)n1	ZINC000176196601	237191210	/nfs/dbraw/zinc/19/12/10/237191210.db2.gz	LNHQLYVNEKCDMI-UHFFFAOYSA-N	-1	0	305.319	0.191	10	30		DCEERM
N#CCN(CC#N)c1ncnc(N2CCC(C(=O)[O-])CC2)c1N	ZINC000040736931	134720779	/nfs/dbraw/zinc/72/07/79/134720779.db2.gz	IKCMZOZOXIQOFB-UHFFFAOYSA-N	-1	0	315.337	0.213	10	30		DCEERM
COCC[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)[O-]	ZINC000052785970	395869687	/nfs/dbraw/zinc/86/96/87/395869687.db2.gz	RHVLJXAONJECNO-GFCCVEGCSA-N	-1	0	312.347	0.467	10	30		DCEERM
C=CCCSCCNC(=O)C(=O)N[C@H]1CC[C@@H](C(=O)[O-])C1	ZINC000595276388	396577319	/nfs/dbraw/zinc/57/73/19/396577319.db2.gz	OVJJTSINYMHENP-MNOVXSKESA-N	-1	0	314.407	0.781	10	30		DCEERM
CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NCc1nnn[n-]1	ZINC000609532724	397779754	/nfs/dbraw/zinc/77/97/54/397779754.db2.gz	PHMDIZIDPSMANA-CYBMUJFWSA-N	-1	0	300.322	0.791	10	30		DCEERM
Cc1nc(C(=O)N[C@@H](C(=O)[O-])[C@H]2CCCOC2)ccc1C#N	ZINC000262723901	158836503	/nfs/dbraw/zinc/83/65/03/158836503.db2.gz	GLVDGTDMEXYXMW-WCQYABFASA-N	-1	0	303.318	0.871	10	30		DCEERM
C[C@@H]1[C@H](C(=O)[O-])CCCN1S(=O)(=O)c1ccc(C#N)nc1	ZINC000263268015	158867736	/nfs/dbraw/zinc/86/77/36/158867736.db2.gz	VQXNSXRUURNWSW-BXKDBHETSA-N	-1	0	309.347	0.827	10	30		DCEERM
N#Cc1cncc(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)c1	ZINC000408489301	160119105	/nfs/dbraw/zinc/11/91/05/160119105.db2.gz	RISGDLABLWOHOW-IJLUTSLNSA-N	-1	0	307.331	0.183	10	30		DCEERM
Cc1nc2cc(=O)[n-]n2c(C)c1CNC(=O)c1cc(C#N)cn1C	ZINC000081760002	415489149	/nfs/dbraw/zinc/48/91/49/415489149.db2.gz	AGCIGJUYLZQDIE-UHFFFAOYSA-N	-1	0	324.344	0.780	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1ccc(C(=O)[O-])o1	ZINC000567794459	417067894	/nfs/dbraw/zinc/06/78/94/417067894.db2.gz	XTVPAXQRJLVWKX-IUCAKERBSA-N	-1	0	301.320	0.847	10	30		DCEERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)s2)C1	ZINC000230323282	293864894	/nfs/dbraw/zinc/86/48/94/293864894.db2.gz	FKOZYPYQKPPZGM-APPZFPTMSA-N	-1	0	316.360	0.482	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)CC1(CC(=O)OC)CC1)C(=O)[O-]	ZINC000543784747	341058651	/nfs/dbraw/zinc/05/86/51/341058651.db2.gz	DCSXUPQNLDSKRB-SNVBAGLBSA-N	-1	0	317.363	0.116	10	30		DCEERM
C=CCC[C@@H](NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)[O-]	ZINC000262843830	527442291	/nfs/dbraw/zinc/44/22/91/527442291.db2.gz	HCYOCKVXWGXMOO-RKDXNWHRSA-N	-1	0	322.283	0.933	10	30		DCEERM
C=CCC[C@H](NC(=O)[C@@H]1CSCN1C(=O)CC)C(=O)[O-]	ZINC000262983928	527481092	/nfs/dbraw/zinc/48/10/92/527481092.db2.gz	UNQMJRQMHKELKY-UWVGGRQHSA-N	-1	0	300.380	0.834	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N2CC[C@H]3[C@@H](C(=O)[O-])[C@H]3C2)s1	ZINC000721254216	662906674	/nfs/dbraw/zinc/90/66/74/662906674.db2.gz	HQUVYUSDJMOWEF-WCABBAIRSA-N	-1	0	312.372	0.961	10	30		DCEERM
C#CCSCCNC(=O)N1C[C@H](OC)C[C@]1(C)C(=O)[O-]	ZINC000702750162	666990859	/nfs/dbraw/zinc/99/08/59/666990859.db2.gz	JDWLMSGDHYFELC-ZWNOBZJWSA-N	-1	0	300.380	0.626	10	30		DCEERM
CS(=O)(=O)[N-]C(=O)c1cnn2cc(Br)cnc12	ZINC000093242186	685110640	/nfs/dbraw/zinc/11/06/40/685110640.db2.gz	WPOBURXEJZGGHN-UHFFFAOYSA-N	-1	0	319.140	0.756	10	30		DCEERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)COc2ccc(C#N)cc2)C1	ZINC000261599631	1184455659	/nfs/dbraw/zinc/45/56/59/1184455659.db2.gz	BGWCMUCJKSUDOY-OLZOCXBDSA-N	-1	0	304.302	0.638	10	30		DCEERM
N#C[C@H]1CCCN(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C1	ZINC000694496412	954776466	/nfs/dbraw/zinc/77/64/66/954776466.db2.gz	ZOJCEDCQXABAFC-SNVBAGLBSA-N	-1	0	301.368	0.263	10	30		DCEERM
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000263186536	295693702	/nfs/dbraw/zinc/69/37/02/295693702.db2.gz	KTIAJLDKDIYMAE-DCAQKATOSA-N	-1	0	303.384	0.508	10	30		DCEERM
CC#CC[C@@H](NS(=O)(=O)c1ccc2c(c1)CC(=O)N2)C(=O)[O-]	ZINC000275057576	212098448	/nfs/dbraw/zinc/09/84/48/212098448.db2.gz	UCOIIVKOQCQQGP-GFCCVEGCSA-N	-1	0	322.342	0.326	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N(CC(=O)[O-])C2CCCC2)cn1	ZINC000159682184	396070644	/nfs/dbraw/zinc/07/06/44/396070644.db2.gz	CSKQEVFAQKVTCA-UHFFFAOYSA-N	-1	0	309.347	0.971	10	30		DCEERM
C=CCC[C@@H](CO)[N-]S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000594782643	396514029	/nfs/dbraw/zinc/51/40/29/396514029.db2.gz	GPWBVNYSZVNLSF-VIFPVBQESA-N	-1	0	301.324	0.595	10	30		DCEERM
CC(C)[C@H](Oc1ccccc1C#N)C(=O)NCc1nnn[n-]1	ZINC000609532727	397779806	/nfs/dbraw/zinc/77/98/06/397779806.db2.gz	PHMDIZIDPSMANA-ZDUSSCGKSA-N	-1	0	300.322	0.791	10	30		DCEERM
Cc1cc(C(=O)[N-]S(=O)(=O)[C@H]2CCCOC2)ncc1C#N	ZINC000408496270	160119600	/nfs/dbraw/zinc/11/96/00/160119600.db2.gz	HFUWTILMAJESQZ-NSHDSACASA-N	-1	0	309.347	0.500	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)[O-])cc1	ZINC000110297164	303198290	/nfs/dbraw/zinc/19/82/90/303198290.db2.gz	BGLYYVQDKDVUIA-NSHDSACASA-N	-1	0	312.372	0.749	10	30		DCEERM
CSc1nc(=NC(=O)N2CCN3C(=O)N=NC3C2)s[n-]1	ZINC000329993165	336103832	/nfs/dbraw/zinc/10/38/32/336103832.db2.gz	LCQSTDSAXGJULL-UHFFFAOYSA-N	-1	0	313.368	0.618	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000547910627	341239154	/nfs/dbraw/zinc/23/91/54/341239154.db2.gz	QBKWFYMJKWCFDX-UHFFFAOYSA-N	-1	0	314.319	0.997	10	30		DCEERM
C=C(C)[C@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C[C@@H]1CCCO1	ZINC000408477549	526841253	/nfs/dbraw/zinc/84/12/53/526841253.db2.gz	AWEDBRFFWJWOSM-QJPTWQEYSA-N	-1	0	303.380	0.593	10	30		DCEERM
Cc1nn(C)c(Cl)c1S(=O)(=O)[N-]c1nn(C)cc1C#N	ZINC000123368123	527669119	/nfs/dbraw/zinc/66/91/19/527669119.db2.gz	FGFCWNCSAMCTLX-UHFFFAOYSA-N	-1	0	314.758	0.788	10	30		DCEERM
CC(C)[C@H](CNC(=O)CN1CC(=O)NC1=O)N1CCOCC1	ZINC000329235232	546045333	/nfs/dbraw/zinc/04/53/33/546045333.db2.gz	NGZIERHKWCZPNQ-NSHDSACASA-N	-1	0	312.370	0.692	10	30		DCEERM
COCCNC(=O)C(C#N)=C([O-])c1cc(Cl)nc(N(C)C)c1	ZINC000733678829	666797378	/nfs/dbraw/zinc/79/73/78/666797378.db2.gz	KUDOZMWRFKPHIJ-JTQLQIEISA-N	-1	0	324.768	0.886	10	30		DCEERM
C=C(C)C[C@H](NC(=O)NC[C@@H](OC)[C@@H]1CCOC1)C(=O)[O-]	ZINC000630481468	397030132	/nfs/dbraw/zinc/03/01/32/397030132.db2.gz	KXLNGJFDLSMBHM-GRYCIOLGSA-N	-1	0	300.355	0.757	10	30		DCEERM
C=CCOC[C@@H](NC(=O)NC[C@@H]1CCC(C)(C)O1)C(=O)[O-]	ZINC000578851936	397491567	/nfs/dbraw/zinc/49/15/67/397491567.db2.gz	NOWCLMQZBPMEJT-WDEREUQCSA-N	-1	0	300.355	0.899	10	30		DCEERM
C=CCOC[C@H]([N-]S(=O)(=O)[C@@H]1CCOC[C@H]1C)C(=O)OC	ZINC000603328197	397597503	/nfs/dbraw/zinc/59/75/03/397597503.db2.gz	UUYXLRBMPODMPU-GRYCIOLGSA-N	-1	0	321.395	0.075	10	30		DCEERM
C=CCOCCCNC(=O)C(=O)N1CC[C@@H](C(=O)[O-])[C@H](C)C1	ZINC000627279245	417328487	/nfs/dbraw/zinc/32/84/87/417328487.db2.gz	JHCDXVLPIDPNBV-VXGBXAGGSA-N	-1	0	312.366	0.265	10	30		DCEERM
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1CCCOC1	ZINC000408501698	526760079	/nfs/dbraw/zinc/76/00/79/526760079.db2.gz	PRTSPSGFKFCMEF-AGIUHOORSA-N	-1	0	317.407	0.983	10	30		DCEERM
CCCCOC(=O)[C@H](C)ON=C(C(=O)[O-])c1nsc(N)n1	ZINC000255975746	528564311	/nfs/dbraw/zinc/56/43/11/528564311.db2.gz	HBJZQUOXCNYJOA-LURJTMIESA-N	-1	0	316.339	0.657	10	30		DCEERM
CC(C)C[C@@](C)(C#N)NC(=O)Cn1[n-]cc2c(=O)ncnc1-2	ZINC000730541572	664791418	/nfs/dbraw/zinc/79/14/18/664791418.db2.gz	NCVFNGCLQJDDIY-AWEZNQCLSA-N	-1	0	302.338	0.516	10	30		DCEERM
Cc1nn(C)c(C)c1S(=O)(=O)[N-]C(=O)c1cc(C#N)cn1C	ZINC000083763117	685085624	/nfs/dbraw/zinc/08/56/24/685085624.db2.gz	AFJFFVMQNLSWAN-UHFFFAOYSA-N	-1	0	321.362	0.941	10	30		DCEERM
C#CCN(CC(=O)[O-])C(=O)c1cc(N2CCNC2=O)ccc1F	ZINC000820366602	955469155	/nfs/dbraw/zinc/46/91/55/955469155.db2.gz	FSIKZSDVVFAIDT-UHFFFAOYSA-N	-1	0	319.292	0.515	10	30		DCEERM
COCC[C@H](NS(=O)(=O)Cc1ccc(C#N)cc1)C(=O)[O-]	ZINC000052785969	395869645	/nfs/dbraw/zinc/86/96/45/395869645.db2.gz	RHVLJXAONJECNO-LBPRGKRZSA-N	-1	0	312.347	0.467	10	30		DCEERM
C=CCCS(=O)(=O)[N-][C@]1(C(=O)OC(C)(C)C)CCOC1	ZINC000594842500	396526242	/nfs/dbraw/zinc/52/62/42/396526242.db2.gz	OTJHCQZWBKCTKD-CYBMUJFWSA-N	-1	0	305.396	0.983	10	30		DCEERM
C=C[C@@H]1OCCC[C@H]1[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599321274	397405152	/nfs/dbraw/zinc/40/51/52/397405152.db2.gz	KOEOVUWRKMALIV-SCZZXKLOSA-N	-1	0	316.339	0.340	10	30		DCEERM
N#Cc1cncc(S(=O)(=O)[N-]C(=O)[C@H]2CCCOCC2)c1	ZINC000408483361	160117886	/nfs/dbraw/zinc/11/78/86/160117886.db2.gz	BWSYSLULUDFRQI-NSHDSACASA-N	-1	0	309.347	0.575	10	30		DCEERM
COC(=O)c1ccc(S(=O)(=O)[N-]c2n[nH]cc2C#N)cc1	ZINC000440095310	416626422	/nfs/dbraw/zinc/62/64/22/416626422.db2.gz	XCXQKJKCBMZJAE-UHFFFAOYSA-N	-1	0	306.303	0.869	10	30		DCEERM
C=C[C@](C)(CC)C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530271086	417561372	/nfs/dbraw/zinc/56/13/72/417561372.db2.gz	CQCOBDGPMYYRSA-OAHLLOKOSA-N	-1	0	302.334	0.806	10	30		DCEERM
C=CCOC[C@H](NS(=O)(=O)[C@H]1CCO[C@@H](C)C1)C(=O)[O-]	ZINC000576940415	417648346	/nfs/dbraw/zinc/64/83/46/417648346.db2.gz	OAFBKPXBBWOHSN-DCAQKATOSA-N	-1	0	307.368	0.129	10	30		DCEERM
C=C(C)COCCNC(=O)C(=O)N1CC[C@H](C)[C@H](C(=O)[O-])C1	ZINC000580312367	333097837	/nfs/dbraw/zinc/09/78/37/333097837.db2.gz	KHNHIXSVXHOSSG-NWDGAFQWSA-N	-1	0	312.366	0.265	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)c1cnc(C)c(C#N)c1)C(=O)[O-]	ZINC000555629549	341487610	/nfs/dbraw/zinc/48/76/10/341487610.db2.gz	MMZDUJSHGBBFIC-LBPRGKRZSA-N	-1	0	307.331	0.407	10	30		DCEERM
C=CCC[C@H](NC(=O)c1ccccc1OCC(N)=O)C(=O)[O-]	ZINC000262985219	527481815	/nfs/dbraw/zinc/48/18/15/527481815.db2.gz	USRRDBXDANPEMF-NSHDSACASA-N	-1	0	306.318	0.700	10	30		DCEERM
N#Cc1cn(CC(=O)N2CCC[C@H]2C(F)(F)F)c(=O)[n-]c1=O	ZINC000913017245	664257108	/nfs/dbraw/zinc/25/71/08/664257108.db2.gz	KTMZSXDRUBYTLQ-QMMMGPOBSA-N	-1	0	316.239	0.374	10	30		DCEERM
Cn1nccc1C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000195490518	666546915	/nfs/dbraw/zinc/54/69/15/666546915.db2.gz	GDAPBCQYMPCDSD-UHFFFAOYSA-N	-1	0	304.331	0.552	10	30		DCEERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)COc2ccc(C#N)cc2)C1	ZINC000261599633	1184455546	/nfs/dbraw/zinc/45/55/46/1184455546.db2.gz	BGWCMUCJKSUDOY-QWHCGFSZSA-N	-1	0	304.302	0.638	10	30		DCEERM
C=CCOC[C@H](NC(=O)c1ccn(C2CCOCC2)n1)C(=O)[O-]	ZINC000630187849	396956777	/nfs/dbraw/zinc/95/67/77/396956777.db2.gz	SPFRHCJQQFAZCE-ZDUSSCGKSA-N	-1	0	323.349	0.620	10	30		DCEERM
C=C(C)C[C@H](NC(=O)NC[C@H](OC)[C@H]1CCOC1)C(=O)[O-]	ZINC000630481470	397030124	/nfs/dbraw/zinc/03/01/24/397030124.db2.gz	KXLNGJFDLSMBHM-SRVKXCTJSA-N	-1	0	300.355	0.757	10	30		DCEERM
C[C@@H](C(=O)N[C@H](c1nnn[n-]1)c1ccccc1)n1cnc(C#N)n1	ZINC000619619852	397161300	/nfs/dbraw/zinc/16/13/00/397161300.db2.gz	WZHUADBGBPGNRQ-CABZTGNLSA-N	-1	0	323.320	0.130	10	30		DCEERM
C=CCC[C@H](NC(=O)c1c[n-]n2c1nccc2=O)C(=O)OCC	ZINC000598739955	397287242	/nfs/dbraw/zinc/28/72/42/397287242.db2.gz	MAXSKDNLWFBXSI-NSHDSACASA-N	-1	0	318.333	0.650	10	30		DCEERM
N#Cc1cccnc1[N-]S(=O)(=O)c1cccc(C(N)=O)c1	ZINC000191106713	416285485	/nfs/dbraw/zinc/28/54/85/416285485.db2.gz	DVACWWFXXVUDJR-UHFFFAOYSA-N	-1	0	302.315	0.853	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCC1	ZINC000564539378	416892925	/nfs/dbraw/zinc/89/29/25/416892925.db2.gz	RRERWRCPKNXVQG-SNVBAGLBSA-N	-1	0	319.379	0.669	10	30		DCEERM
Cc1cc(C(=O)NC2(C#N)CCCC2)[nH]c2nc(=O)[n-]c(=O)c1-2	ZINC000174637419	301129209	/nfs/dbraw/zinc/12/92/09/301129209.db2.gz	PWQOGAFJNRAWAV-UHFFFAOYSA-N	-1	0	313.317	0.898	10	30		DCEERM
C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2cn(C)nn2)c1	ZINC000359468276	526659344	/nfs/dbraw/zinc/65/93/44/526659344.db2.gz	NTKGUMUWQPBHGR-UHFFFAOYSA-N	-1	0	321.362	0.532	10	30		DCEERM
C#CCOCCN(C)S(=O)(=O)c1scnc1C(=O)[O-]	ZINC000688017388	976161189	/nfs/dbraw/zinc/16/11/89/976161189.db2.gz	NVTBVWXBFZPORY-UHFFFAOYSA-N	-1	0	304.349	0.112	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCC[C@H](C(=O)[O-])C2)cn1	ZINC000228697537	395872592	/nfs/dbraw/zinc/87/25/92/395872592.db2.gz	JRMBSVLOMCJBCG-VHSXEESVSA-N	-1	0	309.347	0.875	10	30		DCEERM
C=C(C)C[C@H](NC(=O)CS(=O)(=O)C1CCCC1)C(=O)[O-]	ZINC000630325757	396984524	/nfs/dbraw/zinc/98/45/24/396984524.db2.gz	LCCFAGZJLLNXAZ-NSHDSACASA-N	-1	0	303.380	0.879	10	30		DCEERM
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-]	ZINC000599331559	397410251	/nfs/dbraw/zinc/41/02/51/397410251.db2.gz	HBIWMPKCBZEXDG-WPRPVWTQSA-N	-1	0	316.339	0.198	10	30		DCEERM
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[n-]2)C1	ZINC000614518892	397462969	/nfs/dbraw/zinc/46/29/69/397462969.db2.gz	OROZCMJPXQARCN-VXGBXAGGSA-N	-1	0	321.381	0.687	10	30		DCEERM
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@H](c2n[nH]c(=O)[n-]2)C1	ZINC000614518890	397463073	/nfs/dbraw/zinc/46/30/73/397463073.db2.gz	OROZCMJPXQARCN-NWDGAFQWSA-N	-1	0	321.381	0.687	10	30		DCEERM
N#Cc1cncc(S(=O)(=O)[N-]C(=O)[C@@H]2[C@@H]3CCCO[C@H]23)c1	ZINC000408489303	160119033	/nfs/dbraw/zinc/11/90/33/160119033.db2.gz	RISGDLABLWOHOW-TUAOUCFPSA-N	-1	0	307.331	0.183	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)CC1(CC(=O)OC)CC1	ZINC000576204786	417589088	/nfs/dbraw/zinc/58/90/88/417589088.db2.gz	ZTJBMHAXHGAHDB-SNVBAGLBSA-N	-1	0	319.379	0.669	10	30		DCEERM
N#Cc1cccc(S(=O)(=O)N2CCSC[C@@H]2C(=O)[O-])c1	ZINC000110297434	303205301	/nfs/dbraw/zinc/20/53/01/303205301.db2.gz	LLPLIURRFJUFAY-LLVKDONJSA-N	-1	0	312.372	0.749	10	30		DCEERM
C=CCCOCCNC(=O)C(=O)N1CC[C@@H](C)[C@H](C(=O)[O-])C1	ZINC000516181948	338006071	/nfs/dbraw/zinc/00/60/71/338006071.db2.gz	CDEBPKKFDQTIAR-VXGBXAGGSA-N	-1	0	312.366	0.265	10	30		DCEERM
CC#CC[C@H](NS(=O)(=O)CC1(CC(=O)OC)CC1)C(=O)[O-]	ZINC000543784746	341058646	/nfs/dbraw/zinc/05/86/46/341058646.db2.gz	DCSXUPQNLDSKRB-JTQLQIEISA-N	-1	0	317.363	0.116	10	30		DCEERM
CC(C)(C)OC(=O)CON=C(C(=O)[O-])c1csc(N)n1	ZINC000256011850	526372393	/nfs/dbraw/zinc/37/23/93/526372393.db2.gz	XSQPXYAKVKORFJ-UHFFFAOYSA-N	-1	0	301.324	0.872	10	30		DCEERM
C#CC[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1C)C(=O)[O-]	ZINC000159564540	527165531	/nfs/dbraw/zinc/16/55/31/527165531.db2.gz	ASVMXSUISFSBHE-SECBINFHSA-N	-1	0	312.303	0.658	10	30		DCEERM
C=CC[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)[O-]	ZINC000159616324	545861253	/nfs/dbraw/zinc/86/12/53/545861253.db2.gz	PENYGWNKIHHSEM-SECBINFHSA-N	-1	0	311.319	0.164	10	30		DCEERM
COCCN(CCC#N)S(=O)(=O)c1cc(C(=O)[O-])co1	ZINC000694173840	976674985	/nfs/dbraw/zinc/67/49/85/976674985.db2.gz	WWLQKPAXVNMPCB-UHFFFAOYSA-N	-1	0	302.308	0.529	10	30		DCEERM
C[C@]1(C#N)CCN(S(=O)(=O)c2scnc2C(=O)[O-])C1	ZINC000694603310	976701912	/nfs/dbraw/zinc/70/19/12/976701912.db2.gz	WTSJPMQDOFYDLG-SNVBAGLBSA-N	-1	0	301.349	0.766	10	30		DCEERM
O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(O)c(O)c2)NC1=O	ZINC000004413698	181108121	/nfs/dbraw/zinc/10/81/21/181108121.db2.gz	VKHLBDUNCWBOEQ-DHIBQTOVSA-N	-1	0	309.303	0.494	10	30		DCEERM
N#Cc1ccc(S(=O)(=O)NCC2(C(=O)[O-])CCOCC2)cc1	ZINC000275041221	212088324	/nfs/dbraw/zinc/08/83/24/212088324.db2.gz	VORHHUAJUSQCMI-UHFFFAOYSA-N	-1	0	324.358	0.718	10	30		DCEERM
C=CC[C@@H]1CCN(C(=O)C(=O)N2CC[C@@H](C)[C@H](C(=O)[O-])C2)C1	ZINC000629780014	396829525	/nfs/dbraw/zinc/82/95/25/396829525.db2.gz	NEFQKQSUFGWZFS-JHJVBQTASA-N	-1	0	308.378	0.980	10	30		DCEERM
C[N@@H+]1CC[C@H]2OCCN(C(=O)c3ccc(C#N)c([O-])c3)[C@H]2C1	ZINC000408041917	160020655	/nfs/dbraw/zinc/02/06/55/160020655.db2.gz	OZUJMHLIWZKPLU-DZGCQCFKSA-N	-1	0	301.346	0.809	10	30		DCEERM
Cc1cc(C(=O)[N-]S(=O)(=O)[C@@H]2CCCOC2)ncc1C#N	ZINC000408496267	160119623	/nfs/dbraw/zinc/11/96/23/160119623.db2.gz	HFUWTILMAJESQZ-LLVKDONJSA-N	-1	0	309.347	0.500	10	30		DCEERM
CN(C)c1ncc([N-]S(=O)(=O)c2ccc(C#N)nc2)cn1	ZINC000133905595	287013695	/nfs/dbraw/zinc/01/36/95/287013695.db2.gz	OONGBBCKPJWKJD-UHFFFAOYSA-N	-1	0	304.335	0.610	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1ccc2c(c1)CC(=O)N2	ZINC000092463811	415540117	/nfs/dbraw/zinc/54/01/17/415540117.db2.gz	VESDOQIBZMNYQQ-UHFFFAOYSA-N	-1	0	310.331	0.443	10	30		DCEERM
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@H](c2nnn[n-]2)C1	ZINC000612816809	416671202	/nfs/dbraw/zinc/67/12/02/416671202.db2.gz	NLUBUGPHNVKULK-RYUDHWBXSA-N	-1	0	306.370	0.377	10	30		DCEERM
C=CCCn1cc(C(=O)N2CCC(COC)(C(=O)[O-])CC2)nn1	ZINC000425241229	416688782	/nfs/dbraw/zinc/68/87/82/416688782.db2.gz	MXDVRWNSYNPRKE-UHFFFAOYSA-N	-1	0	322.365	0.808	10	30		DCEERM
O=C1[N-]C(=O)C(C=c2ccc(=C3C=CC(F)=CC3=O)o2)S1	ZINC000575346314	417530383	/nfs/dbraw/zinc/53/03/83/417530383.db2.gz	ZZFUDCDEVJEFBO-UHFFFAOYSA-N	-1	0	305.286	0.707	10	30		DCEERM
C=CCNC(=O)c1ccc(N2CC[C@@](COC)(C(=O)[O-])C2)nc1	ZINC000634965936	417551536	/nfs/dbraw/zinc/55/15/36/417551536.db2.gz	XTVHVOROOBTWHH-MRXNPFEDSA-N	-1	0	319.361	0.925	10	30		DCEERM
Cn1cccc(N=C([O-])N2CC[C@@H](N3CCOCC3)C2)c1=O	ZINC000329654940	302959752	/nfs/dbraw/zinc/95/97/52/302959752.db2.gz	LXEOWTBHWXEMNI-GFCCVEGCSA-N	-1	0	306.366	0.337	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1cnn(CC(F)F)c1	ZINC000518327307	332015270	/nfs/dbraw/zinc/01/52/70/332015270.db2.gz	ZEZRPKSOZPEFOP-QMMMGPOBSA-N	-1	0	323.321	0.846	10	30		DCEERM
C=C[C@@H](CCC(=O)[O-])NS(=O)(=O)c1ccc2c(c1)CC(=O)N2	ZINC000562651656	332612744	/nfs/dbraw/zinc/61/27/44/332612744.db2.gz	LEMNGVLRWHUUTK-JTQLQIEISA-N	-1	0	324.358	0.879	10	30		DCEERM
C=CCN(CC(=O)[O-])S(=O)(=O)c1c(C(F)F)c(C)nn1C	ZINC000563353263	333594948	/nfs/dbraw/zinc/59/49/48/333594948.db2.gz	ZINZEVPFSVVNQS-UHFFFAOYSA-N	-1	0	323.321	0.927	10	30		DCEERM
C=CCSCCNC(=O)C(=O)N1CC[C@H](C)[C@@H](C(=O)[O-])C1	ZINC000565481203	341528745	/nfs/dbraw/zinc/52/87/45/341528745.db2.gz	QCGXDIJZTKAZNR-QWRGUYRKSA-N	-1	0	314.407	0.591	10	30		DCEERM
C=C[C@H](CCC(=O)[O-])NS(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000566723061	341566369	/nfs/dbraw/zinc/56/63/69/341566369.db2.gz	SXOQBAGWKNYGPK-MRVPVSSYSA-N	-1	0	317.319	0.764	10	30		DCEERM
C=CCOC[C@H](NS(=O)(=O)[C@H]1CCO[C@H](C)C1)C(=O)[O-]	ZINC000576940417	341870902	/nfs/dbraw/zinc/87/09/02/341870902.db2.gz	OAFBKPXBBWOHSN-VWYCJHECSA-N	-1	0	307.368	0.129	10	30		DCEERM
Cn1cc(C(N)=O)cc1C(=O)[N-]S(=O)(=O)Cc1ccccc1	ZINC000088800694	685093227	/nfs/dbraw/zinc/09/32/27/685093227.db2.gz	DOYQRDMIWGKXIM-UHFFFAOYSA-N	-1	0	321.358	0.959	10	30		DCEERM