smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)C[C@@H]([N-]S(=O)(=O)C[C@@H]1CCCCO1)C(=O)OC	ZINC000601501952	397154670	/nfs/dbraw/zinc/15/46/70/397154670.db2.gz	HZYHMPNWCIIVPM-NWDGAFQWSA-N	-1	1	305.396	0.983	10	30		DCEEMM
C=CCCCS(=O)(=O)N[C@H](CN1CCCCC1)C(=O)[O-]	ZINC000569996453	332701144	/nfs/dbraw/zinc/70/11/44/332701144.db2.gz	MVIGLQNPZYSXNU-GFCCVEGCSA-N	-1	1	304.412	0.811	10	30		DCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)N1CCC[C@H](C)C1)C(=O)OC	ZINC000360616244	526793084	/nfs/dbraw/zinc/79/30/84/526793084.db2.gz	AEABFFANBXWPMI-NWDGAFQWSA-N	-1	1	320.411	0.297	10	30		DCEEMM
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](c2n[n-]c(=O)o2)C1	ZINC000614390124	397430416	/nfs/dbraw/zinc/43/04/16/397430416.db2.gz	RQBBQDIIAUPMLN-VXGBXAGGSA-N	-1	1	322.365	0.952	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C[C@H](C)C(=O)OC)C(=O)OC	ZINC000601501799	397154921	/nfs/dbraw/zinc/15/49/21/397154921.db2.gz	GWDCTEUQROZBTA-VHSXEESVSA-N	-1	1	307.368	0.223	10	30		DCEEMM
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CCC[C@H](c2n[n-]c(=O)o2)C1	ZINC000614390121	397430739	/nfs/dbraw/zinc/43/07/39/397430739.db2.gz	RQBBQDIIAUPMLN-NWDGAFQWSA-N	-1	1	322.365	0.952	10	30		DCEEMM
O=C(Cc1cc2ccc([O-])cc2oc1=O)ON1C(=O)CCC1=O	ZINC000060290386	184145461	/nfs/dbraw/zinc/14/54/61/184145461.db2.gz	OQFZNMXNTLDKDB-UHFFFAOYSA-N	-1	1	317.253	0.648	10	30		DCEEMM
C=CCCOCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000229874403	340616434	/nfs/dbraw/zinc/61/64/34/340616434.db2.gz	WGYWABRCIMPRKX-UHFFFAOYSA-N	-1	1	317.367	0.457	10	30		DCEEMM
COc1cc(S(=O)(=O)[N-]C2CCN(CC#N)CC2)sn1	ZINC000717789160	951692684	/nfs/dbraw/zinc/69/26/84/951692684.db2.gz	LKDZZOCEYGKSRR-UHFFFAOYSA-N	-1	1	316.408	0.418	10	30		DCEEMM
C[C@H](C(=O)N[C@@H](c1nn[n-]n1)c1ccccc1)n1cnc(C#N)n1	ZINC000619619851	397161379	/nfs/dbraw/zinc/16/13/79/397161379.db2.gz	WZHUADBGBPGNRQ-BXKDBHETSA-N	-1	1	323.320	0.130	10	30		DCEEMM
C[C@H](C(=O)N[C@H](c1nn[n-]n1)c1ccccc1)n1cnc(C#N)n1	ZINC000619619854	397161892	/nfs/dbraw/zinc/16/18/92/397161892.db2.gz	WZHUADBGBPGNRQ-SKDRFNHKSA-N	-1	1	323.320	0.130	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)CC1(C(=O)OC)CC1)C(=O)OC	ZINC000601500527	397154036	/nfs/dbraw/zinc/15/40/36/397154036.db2.gz	AOQAIJXFMQVANI-SNVBAGLBSA-N	-1	1	319.379	0.367	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)C(COC)COC)C(=O)OC	ZINC000603393863	397605843	/nfs/dbraw/zinc/60/58/43/397605843.db2.gz	ASYJPQQLOSOQMD-NSHDSACASA-N	-1	1	309.384	0.075	10	30		DCEEMM
N#Cc1ccc(C(=O)N2CC[C@@H](N3CCOCC3)C2)cc1[O-]	ZINC000188571238	237373788	/nfs/dbraw/zinc/37/37/88/237373788.db2.gz	ZSELFKFTMZAWSG-CQSZACIVSA-N	-1	1	301.346	0.811	10	30		DCEEMM
C=CCC[C@H](CO)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000320299369	416119856	/nfs/dbraw/zinc/11/98/56/416119856.db2.gz	RUFZRUYLYLIXEN-SECBINFHSA-N	-1	1	317.367	0.192	10	30		DCEEMM
C[C@@H]1CN(C(=O)c2ccc(C#N)c([O-])c2)CCN1S(C)(=O)=O	ZINC000598215276	397189833	/nfs/dbraw/zinc/18/98/33/397189833.db2.gz	GSLCGDXZRLIGOP-SNVBAGLBSA-N	-1	1	323.374	0.370	10	30		DCEEMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCC[C@H]1C#N	ZINC000061890180	415347055	/nfs/dbraw/zinc/34/70/55/415347055.db2.gz	NGJXETRUYDCMFJ-WCBMZHEXSA-N	-1	1	312.351	0.557	10	30		DCEEMM
C=CCNC(=O)CN1CCN(C(=O)c2cc(F)ccc2[O-])CC1	ZINC000436754790	338285621	/nfs/dbraw/zinc/28/56/21/338285621.db2.gz	KNMXQSIXXIUBTE-UHFFFAOYSA-N	-1	1	321.352	0.591	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C[C@@H](C)C(=O)OC)C(=O)OC	ZINC000601501797	397154753	/nfs/dbraw/zinc/15/47/53/397154753.db2.gz	GWDCTEUQROZBTA-NXEZZACHSA-N	-1	1	307.368	0.223	10	30		DCEEMM
COc1nscc1S(=O)(=O)[N-]C1CCN(CC#N)CC1	ZINC000714370187	941472331	/nfs/dbraw/zinc/47/23/31/941472331.db2.gz	LXWUTRBEQIWFQU-UHFFFAOYSA-N	-1	1	316.408	0.418	10	30		DCEEMM
N#C[C@H]1CN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CCN1C1CC1	ZINC000365662917	283068731	/nfs/dbraw/zinc/06/87/31/283068731.db2.gz	KGMPNBKKQBCDPE-NSHDSACASA-N	-1	1	317.305	0.508	10	30		DCEEMM
COc1c([O-])cc(/C=N/n2nnnc2N)cc1Br	ZINC000005669977	181269479	/nfs/dbraw/zinc/26/94/79/181269479.db2.gz	DGISFRNOOWVIDH-UUILKARUSA-N	-1	1	313.115	0.614	10	30		DCEEMM
C=CCOCC[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-]	ZINC000611542032	396884662	/nfs/dbraw/zinc/88/46/62/396884662.db2.gz	DPCSLRXFKGHQNL-UHFFFAOYSA-N	-1	1	304.328	0.292	10	30		DCEEMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCC[C@@H]1C#N	ZINC000061890178	415347747	/nfs/dbraw/zinc/34/77/47/415347747.db2.gz	NGJXETRUYDCMFJ-PSASIEDQSA-N	-1	1	312.351	0.557	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C[C@@H](OC)C1CC1)C(=O)OC	ZINC000601500956	397154870	/nfs/dbraw/zinc/15/48/70/397154870.db2.gz	DZRPQTMJLVQUAG-VXGBXAGGSA-N	-1	1	305.396	0.839	10	30		DCEEMM
C=CC[C@@H](CO)[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-]	ZINC000350008032	416264737	/nfs/dbraw/zinc/26/47/37/416264737.db2.gz	IBMFXPZPECZVKZ-QMMMGPOBSA-N	-1	1	304.328	0.027	10	30		DCEEMM
N#Cc1ccc(C(=O)NCCCN2CCCS2(=O)=O)cc1[O-]	ZINC000615431367	416830041	/nfs/dbraw/zinc/83/00/41/416830041.db2.gz	VVYBVRIPEDDXRF-UHFFFAOYSA-N	-1	1	323.374	0.419	10	30		DCEEMM
N#Cc1ccc(C(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)cc1[O-]	ZINC000447756941	417024610	/nfs/dbraw/zinc/02/46/10/417024610.db2.gz	HNGADCTXUIYKFB-HNNXBMFYSA-N	-1	1	314.301	0.078	10	30		DCEEMM
C=CC[C@H](CO)NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000185784385	335151188	/nfs/dbraw/zinc/15/11/88/335151188.db2.gz	NDFSTTUXSKENAB-LLVKDONJSA-N	-1	1	304.350	0.235	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C[C@H](COC)OC)C(=O)OC	ZINC000603394901	397605986	/nfs/dbraw/zinc/60/59/86/397605986.db2.gz	CXAFIKZRDHOYCW-WDEREUQCSA-N	-1	1	309.384	0.075	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)Cc1cc(C)on1)C(=O)OC	ZINC000601502340	397154637	/nfs/dbraw/zinc/15/46/37/397154637.db2.gz	NXNIRNBQEQACKI-NSHDSACASA-N	-1	1	302.352	0.910	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)[C@H]1CC(=O)N(CC)C1)C(=O)OC	ZINC000601501212	397154906	/nfs/dbraw/zinc/15/49/06/397154906.db2.gz	JZXQVBGTSBJVMK-WDEREUQCSA-N	-1	1	318.395	0.034	10	30		DCEEMM
C=CCN1C(=O)C(=O)N(CC(=O)Nc2c([O-])cccc2F)C1=O	ZINC000608366903	397727939	/nfs/dbraw/zinc/72/79/39/397727939.db2.gz	BDTFCKNIEZMPOJ-UHFFFAOYSA-N	-1	1	321.264	0.447	10	30		DCEEMM
CC1(C)CN(C(=O)c2ccc(C#N)c([O-])c2)CCS1(=O)=O	ZINC000188647172	529103563	/nfs/dbraw/zinc/10/35/63/529103563.db2.gz	GXZTXNHEPBZBCS-UHFFFAOYSA-N	-1	1	308.359	0.913	10	30		DCEEMM
CN1CCO[C@H]2CCN(C(=O)c3ccc(C#N)c([O-])c3)C[C@H]21	ZINC000408032109	283027432	/nfs/dbraw/zinc/02/74/32/283027432.db2.gz	ZWUOAEHOVXGKAJ-HIFRSBDPSA-N	-1	1	301.346	0.809	10	30		DCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)C1(C(C)C)CC1)C(=O)OC	ZINC000601407695	397105163	/nfs/dbraw/zinc/10/51/63/397105163.db2.gz	BICLGUHPWTZOCF-LLVKDONJSA-N	-1	1	305.396	0.839	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)CC(C)(C)C(=O)OC)C(=O)OC	ZINC000601502298	397154988	/nfs/dbraw/zinc/15/49/88/397154988.db2.gz	VBYBWJRNZCJSJP-JTQLQIEISA-N	-1	1	321.395	0.613	10	30		DCEEMM
C=C(COC(=O)c1ccc(S(=O)(=O)[N-]C)o1)C(=O)OCC	ZINC000734027773	666836951	/nfs/dbraw/zinc/83/69/51/666836951.db2.gz	XWKVHEYAZVIYJS-UHFFFAOYSA-N	-1	1	317.319	0.464	10	30		DCEEMM
N#C[C@@H]1CN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CCN1C1CC1	ZINC000365662916	239126546	/nfs/dbraw/zinc/12/65/46/239126546.db2.gz	KGMPNBKKQBCDPE-LLVKDONJSA-N	-1	1	317.305	0.508	10	30		DCEEMM
C=CCOCCC[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000594849825	396528196	/nfs/dbraw/zinc/52/81/96/396528196.db2.gz	IAZMFFMOKFFZDX-UHFFFAOYSA-N	-1	1	303.336	0.937	10	30		DCEEMM
C=CCC1(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)CCOCC1	ZINC000425139815	534596856	/nfs/dbraw/zinc/59/68/56/534596856.db2.gz	DISHPEAUBCTKNG-UHFFFAOYSA-N	-1	1	314.367	0.520	10	30		DCEEMM
C=CCC1(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)CCOCC1	ZINC000425139815	534596860	/nfs/dbraw/zinc/59/68/60/534596860.db2.gz	DISHPEAUBCTKNG-UHFFFAOYSA-N	-1	1	314.367	0.520	10	30		DCEEMM
N#Cc1ccc(C2(C(=O)NCCCc3nc(=O)[n-][nH]3)CC2)cc1	ZINC000189531979	237399239	/nfs/dbraw/zinc/39/92/39/237399239.db2.gz	XCYOURMQUYNGOY-UHFFFAOYSA-N	-1	1	311.345	0.750	10	30		DCEEMM
O=C([O-])CC1S/C(=N/N=C\c2cccc([N+](=O)[O-])c2)NC1=O	ZINC000038193551	395731491	/nfs/dbraw/zinc/73/14/91/395731491.db2.gz	LMSUOHVDSOQMOE-JHFYRWCBSA-N	-1	1	322.302	0.991	10	30		DCEEMM
C=C(C)CS(=O)(=O)[N-][C@@]1(C(=O)OC(C)(C)C)CCOC1	ZINC000594842898	396526250	/nfs/dbraw/zinc/52/62/50/396526250.db2.gz	QSGLXPLTBPVHBP-ZDUSSCGKSA-N	-1	1	305.396	0.983	10	30		DCEEMM
C=C(C)C[C@@H](NC(C)=O)C(=O)Nc1nc(C(=O)OCC)c[n-]1	ZINC000598847598	397301236	/nfs/dbraw/zinc/30/12/36/397301236.db2.gz	NAXIQKBZHKHXLP-SNVBAGLBSA-N	-1	1	308.338	0.996	10	30		DCEEMM
C=CCCCS(=O)(=O)[N-][C@@H](C(=O)OC)c1ccn(C)n1	ZINC000489864562	534744267	/nfs/dbraw/zinc/74/42/67/534744267.db2.gz	UQIZGQZDLTWYPA-LLVKDONJSA-N	-1	1	301.368	0.520	10	30		DCEEMM
Cc1noc2ncc(C(=O)N(O)N([O-])C(=O)[C@H]3CCCO3)cc12	ZINC000070003894	665721484	/nfs/dbraw/zinc/72/14/84/665721484.db2.gz	OMVQBHKJJJMKRB-SNVBAGLBSA-N	-1	1	322.277	0.674	10	30		DCEEMM
CC(=O)N1CCN(CCNC(=O)c2ncc(C)cc2[O-])CC1	ZINC000330882148	416244714	/nfs/dbraw/zinc/24/47/14/416244714.db2.gz	NYEWQAMJIUNRAJ-UHFFFAOYSA-N	-1	1	306.366	0.564	10	30		DCEEMM
COc1ccc(O)c(C=NNc2nnc(SCC(N)=O)[n-]2)c1	ZINC000006127169	524723765	/nfs/dbraw/zinc/72/37/65/524723765.db2.gz	MXAKHZIOVZHWMF-LHHJGKSTSA-N	-1	1	322.350	0.542	10	30		DCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)N1CCC[C@@H](C)C1)C(=O)OC	ZINC000360616246	526794299	/nfs/dbraw/zinc/79/42/99/526794299.db2.gz	AEABFFANBXWPMI-VXGBXAGGSA-N	-1	1	320.411	0.297	10	30		DCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)N1CCC[C@@H](C)C1)C(=O)OC	ZINC000360616243	526811009	/nfs/dbraw/zinc/81/10/09/526811009.db2.gz	AEABFFANBXWPMI-NEPJUHHUSA-N	-1	1	320.411	0.297	10	30		DCEEMM
C=CCN(CC(F)(F)F)C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000729261621	662757550	/nfs/dbraw/zinc/75/75/50/662757550.db2.gz	BURFWRYIQIHDEM-UHFFFAOYSA-N	-1	1	305.256	0.504	10	30		DCEEMM
C#CCSCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000228585982	664567466	/nfs/dbraw/zinc/56/74/66/664567466.db2.gz	SJEZBJLSSZYOQY-UHFFFAOYSA-N	-1	1	317.392	0.231	10	30		DCEEMM
C=CC[C@@H](CO)NC(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C	ZINC000185784365	335151197	/nfs/dbraw/zinc/15/11/97/335151197.db2.gz	NDFSTTUXSKENAB-NSHDSACASA-N	-1	1	304.350	0.235	10	30		DCEEMM
C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1nc(S(C)(=O)=O)n[n-]1	ZINC000429420865	338080365	/nfs/dbraw/zinc/08/03/65/338080365.db2.gz	CSWPXIDPWMFHCT-HTQZYQBOSA-N	-1	1	300.340	0.128	10	30		DCEEMM
C=C(C)[C@H]1OCC[C@H]1C(=O)Nc1nnc(S(C)(=O)=O)[n-]1	ZINC000429420865	338080366	/nfs/dbraw/zinc/08/03/66/338080366.db2.gz	CSWPXIDPWMFHCT-HTQZYQBOSA-N	-1	1	300.340	0.128	10	30		DCEEMM
O=c1nc(NN=Cc2ccc(-n3cncn3)cc2)nc2[nH][n-]cc1-2	ZINC000731157440	664841527	/nfs/dbraw/zinc/84/15/27/664841527.db2.gz	KWHCMWIJWYTCHB-UHFFFAOYSA-N	-1	1	321.304	0.459	10	30		DCEEMM
C=CC[C@@H](CO)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]	ZINC000186656824	666572143	/nfs/dbraw/zinc/57/21/43/666572143.db2.gz	ICPRBUZTAFLKDO-QMMMGPOBSA-N	-1	1	304.299	0.949	10	30		DCEEMM
C=CCNC(=O)CNC(=O)c1cnc2nc(C)ccc2c1[O-]	ZINC000181925165	396244068	/nfs/dbraw/zinc/24/40/68/396244068.db2.gz	WLVPQCHJNJVHSO-UHFFFAOYSA-N	-1	1	300.318	0.676	10	30		DCEEMM
C=CCNC(=O)CNC(=O)c1c[n-]c2nc(C)ccc2c1=O	ZINC000181925165	396244071	/nfs/dbraw/zinc/24/40/71/396244071.db2.gz	WLVPQCHJNJVHSO-UHFFFAOYSA-N	-1	1	300.318	0.676	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)C[C@@H](OC)C1CC1)C(=O)OC	ZINC000601500954	397154723	/nfs/dbraw/zinc/15/47/23/397154723.db2.gz	DZRPQTMJLVQUAG-NWDGAFQWSA-N	-1	1	305.396	0.839	10	30		DCEEMM
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1cc(C(=O)OC)co1	ZINC000425181705	240302621	/nfs/dbraw/zinc/30/26/21/240302621.db2.gz	XLUXMGWELKWXMJ-ONGXEEELSA-N	-1	1	315.347	0.936	10	30		DCEEMM
C=CCOC[C@@H]([N-]S(=O)(=O)N1CCC[C@@H]1C)C(=O)OC	ZINC000360611327	526793826	/nfs/dbraw/zinc/79/38/26/526793826.db2.gz	DDWPBFLZLIBUSG-WDEREUQCSA-N	-1	1	306.384	0.049	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)[C@H]1COC(C)(C)C1)C(=O)OC	ZINC000601502815	397155917	/nfs/dbraw/zinc/15/59/17/397155917.db2.gz	YFZXULZHNFOTQM-MNOVXSKESA-N	-1	1	305.396	0.981	10	30		DCEEMM
C=CCOCCC[N-]S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-]	ZINC000594851076	396528083	/nfs/dbraw/zinc/52/80/83/396528083.db2.gz	WSRNWORHBKJXLT-UHFFFAOYSA-N	-1	1	318.355	0.682	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C(COC)COC)C(=O)OC	ZINC000603393862	397605808	/nfs/dbraw/zinc/60/58/08/397605808.db2.gz	ASYJPQQLOSOQMD-LLVKDONJSA-N	-1	1	309.384	0.075	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)[C@H]1C[C@@H]2CC[C@H]1O2)C(=O)OC	ZINC000603398340	397606413	/nfs/dbraw/zinc/60/64/13/397606413.db2.gz	SWQAYMMELGFWLG-QCNOEVLYSA-N	-1	1	303.380	0.734	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)[C@@H]1C[C@@H]2CC[C@H]1O2)C(=O)OC	ZINC000603398336	397606441	/nfs/dbraw/zinc/60/64/41/397606441.db2.gz	SWQAYMMELGFWLG-IRCOFANPSA-N	-1	1	303.380	0.734	10	30		DCEEMM
C#C[C@@H](CO)[N-]S(=O)(=O)c1sccc1Br	ZINC000718200407	685304727	/nfs/dbraw/zinc/30/47/27/685304727.db2.gz	AVLXGJSPQBYIGS-LURJTMIESA-N	-1	1	310.194	0.783	10	30		DCEEMM
CS(=O)(=O)c1n[n-]c(NC(=O)Cc2cccc(C#N)c2)n1	ZINC000530680292	417588414	/nfs/dbraw/zinc/58/84/14/417588414.db2.gz	WMUNUZALLWVBRR-UHFFFAOYSA-N	-1	1	305.319	0.261	10	30		DCEEMM
CS(=O)(=O)c1nnc(NC(=O)Cc2cccc(C#N)c2)[n-]1	ZINC000530680292	417588421	/nfs/dbraw/zinc/58/84/21/417588421.db2.gz	WMUNUZALLWVBRR-UHFFFAOYSA-N	-1	1	305.319	0.261	10	30		DCEEMM
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000579346389	397555151	/nfs/dbraw/zinc/55/51/51/397555151.db2.gz	RDHJXJXXJIDBLT-UWVGGRQHSA-N	-1	1	313.335	0.859	10	30		DCEEMM
C=CCNC(=O)CN1CCN(C(=O)c2ncc(C)cc2[O-])CC1	ZINC000494894421	397533783	/nfs/dbraw/zinc/53/37/83/397533783.db2.gz	SIERYPUFLBEKKX-UHFFFAOYSA-N	-1	1	318.377	0.156	10	30		DCEEMM
CN1CCO[C@H]2CCN(C(=O)c3ccc(C#N)c([O-])c3)C[C@@H]21	ZINC000408032112	160017023	/nfs/dbraw/zinc/01/70/23/160017023.db2.gz	ZWUOAEHOVXGKAJ-ZFWWWQNUSA-N	-1	1	301.346	0.809	10	30		DCEEMM
C#CCC(CC#C)C(=O)Nc1cc(S(=O)(=O)NC)ccc1[O-]	ZINC000292349912	415841198	/nfs/dbraw/zinc/84/11/98/415841198.db2.gz	WJQRYAZKXSWJGM-UHFFFAOYSA-N	-1	1	320.370	0.902	10	30		DCEEMM
C=CC[C@@H](CO)[N-]S(=O)(=O)c1cn(C)nc1C(F)(F)F	ZINC000292973328	415850712	/nfs/dbraw/zinc/85/07/12/415850712.db2.gz	DPUCBTHNUYLKER-ZETCQYMHSA-N	-1	1	313.301	0.654	10	30		DCEEMM
C=CCCCCC[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	ZINC000516584329	340087383	/nfs/dbraw/zinc/08/73/83/340087383.db2.gz	WEVGJGXZEYNWDA-UHFFFAOYSA-N	-1	1	315.395	0.109	10	30		DCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)N1CCC[C@H](C)C1)C(=O)OC	ZINC000360616245	526810283	/nfs/dbraw/zinc/81/02/83/526810283.db2.gz	AEABFFANBXWPMI-RYUDHWBXSA-N	-1	1	320.411	0.297	10	30		DCEEMM
O=C(Cc1cc(=O)oc2cc([O-])ccc12)ON1C(=O)CCC1=O	ZINC000000388773	395680374	/nfs/dbraw/zinc/68/03/74/395680374.db2.gz	WAXLJIJDTHFUBJ-UHFFFAOYSA-N	-1	1	317.253	0.648	10	30		DCEEMM
C=C(C)CS(=O)(=O)[N-][C@]1(C(=O)OC(C)(C)C)CCOC1	ZINC000594842897	396526451	/nfs/dbraw/zinc/52/64/51/396526451.db2.gz	QSGLXPLTBPVHBP-CYBMUJFWSA-N	-1	1	305.396	0.983	10	30		DCEEMM
N#Cc1cc([O-])cc(C(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)c1	ZINC000619147703	397092078	/nfs/dbraw/zinc/09/20/78/397092078.db2.gz	SGPYWIZRVWMJPF-OAHLLOKOSA-N	-1	1	314.301	0.078	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C[C@@H](COC)OC)C(=O)OC	ZINC000603394898	397605819	/nfs/dbraw/zinc/60/58/19/397605819.db2.gz	CXAFIKZRDHOYCW-GHMZBOCLSA-N	-1	1	309.384	0.075	10	30		DCEEMM
CN1CCO[C@@H]2CCN(C(=O)c3ccc(C#N)c([O-])c3)C[C@H]21	ZINC000408032110	160016844	/nfs/dbraw/zinc/01/68/44/160016844.db2.gz	ZWUOAEHOVXGKAJ-UKRRQHHQSA-N	-1	1	301.346	0.809	10	30		DCEEMM
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1nc(-c2ccccc2)n[n-]1	ZINC000350183292	416265755	/nfs/dbraw/zinc/26/57/55/416265755.db2.gz	GBFAUHBVBCEUDM-SNVBAGLBSA-N	-1	1	320.374	0.936	10	30		DCEEMM
C=CCNC(=O)[C@@H](C)S(=O)(=O)c1n[n-]c(-c2ccccc2)n1	ZINC000350183292	416265760	/nfs/dbraw/zinc/26/57/60/416265760.db2.gz	GBFAUHBVBCEUDM-SNVBAGLBSA-N	-1	1	320.374	0.936	10	30		DCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)N1CCC[C@@H]1C)C(=O)OC	ZINC000360611326	416399354	/nfs/dbraw/zinc/39/93/54/416399354.db2.gz	DDWPBFLZLIBUSG-QWRGUYRKSA-N	-1	1	306.384	0.049	10	30		DCEEMM
C=CCNC(=O)CS(=O)(=O)c1nc(-c2ccccc2)n[n-]1	ZINC000429887429	338091497	/nfs/dbraw/zinc/09/14/97/338091497.db2.gz	PTAMEVYKXHQUML-UHFFFAOYSA-N	-1	1	306.347	0.548	10	30		DCEEMM
C=CCNC(=O)CS(=O)(=O)c1n[n-]c(-c2ccccc2)n1	ZINC000429887429	338091498	/nfs/dbraw/zinc/09/14/98/338091498.db2.gz	PTAMEVYKXHQUML-UHFFFAOYSA-N	-1	1	306.347	0.548	10	30		DCEEMM
CS(=O)(=O)c1n[n-]c(NC(=O)COc2cccc(C#N)c2)n1	ZINC000725894123	659240123	/nfs/dbraw/zinc/24/01/23/659240123.db2.gz	RXZBTTUWFOSROP-UHFFFAOYSA-N	-1	1	321.318	0.097	10	30		DCEEMM
CS(=O)(=O)c1nnc(NC(=O)COc2cccc(C#N)c2)[n-]1	ZINC000725894123	659240126	/nfs/dbraw/zinc/24/01/26/659240126.db2.gz	RXZBTTUWFOSROP-UHFFFAOYSA-N	-1	1	321.318	0.097	10	30		DCEEMM
C=C(C)C[C@H](NC(C)=O)C(=O)Nc1nc(C(=O)OCC)c[n-]1	ZINC000598847597	397300963	/nfs/dbraw/zinc/30/09/63/397300963.db2.gz	NAXIQKBZHKHXLP-JTQLQIEISA-N	-1	1	308.338	0.996	10	30		DCEEMM
O=C1NC(=O)c2cc(-c3ccc(CN=Nc4nn[n-]n4)o3)ccc21	ZINC000005678241	181271513	/nfs/dbraw/zinc/27/15/13/181271513.db2.gz	PORRJFYRHDKTNK-UUASQNMZSA-N	-1	1	323.272	0.789	10	30		DCEEMM
N#Cc1ccc(C(=O)N2CC[C@H](N3CCOCC3)C2)cc1[O-]	ZINC000188571214	237374253	/nfs/dbraw/zinc/37/42/53/237374253.db2.gz	ZSELFKFTMZAWSG-AWEZNQCLSA-N	-1	1	301.346	0.811	10	30		DCEEMM
Cc1noc2ncc(C(=O)N(O)N([O-])C(=O)[C@@H]3CCCO3)cc12	ZINC000070003892	665721402	/nfs/dbraw/zinc/72/14/02/665721402.db2.gz	OMVQBHKJJJMKRB-JTQLQIEISA-N	-1	1	322.277	0.674	10	30		DCEEMM
C=CCSCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000228537668	395871764	/nfs/dbraw/zinc/87/17/64/395871764.db2.gz	RSJRXZUVYUWFSL-UHFFFAOYSA-N	-1	1	319.408	0.784	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)[C@H]1CC(=O)N(CC)C1)C(=O)OC	ZINC000601501211	397154604	/nfs/dbraw/zinc/15/46/04/397154604.db2.gz	JZXQVBGTSBJVMK-QWRGUYRKSA-N	-1	1	318.395	0.034	10	30		DCEEMM
C=C[C@@H]1OCC[C@H]1CNC(=O)c1coc(S(=O)(=O)[N-]C)c1	ZINC000424933753	397403874	/nfs/dbraw/zinc/40/38/74/397403874.db2.gz	RUGVRTYOFMUVPF-ONGXEEELSA-N	-1	1	314.363	0.509	10	30		DCEEMM
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@@H](c2nn[n-]n2)C1	ZINC000612816791	416672707	/nfs/dbraw/zinc/67/27/07/416672707.db2.gz	NLUBUGPHNVKULK-NEPJUHHUSA-N	-1	1	306.370	0.377	10	30		DCEEMM
C#CCCNS(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F	ZINC000733321861	666483284	/nfs/dbraw/zinc/48/32/84/666483284.db2.gz	XKODOHMYSRRVTJ-UHFFFAOYSA-N	-1	1	320.367	0.499	10	30		DCEEMM
C#C[C@H](CO)[N-]S(=O)(=O)c1sccc1Br	ZINC000718200422	685304558	/nfs/dbraw/zinc/30/45/58/685304558.db2.gz	AVLXGJSPQBYIGS-ZCFIWIBFSA-N	-1	1	310.194	0.783	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)C[C@H]1CCCCO1)C(=O)OC	ZINC000601501954	397155178	/nfs/dbraw/zinc/15/51/78/397155178.db2.gz	HZYHMPNWCIIVPM-VXGBXAGGSA-N	-1	1	305.396	0.983	10	30		DCEEMM
COc1c(=O)[n-]c(=O)[nH]c1C(=O)NCc1ccc(C#N)cc1F	ZINC000616032693	416958973	/nfs/dbraw/zinc/95/89/73/416958973.db2.gz	QPFGHHRUMDNPFR-UHFFFAOYSA-N	-1	1	318.264	0.837	10	30		DCEEMM
C=CCOC[C@H]([N-]S(=O)(=O)N1CCC[C@H]1C)C(=O)OC	ZINC000360611325	277877092	/nfs/dbraw/zinc/87/70/92/277877092.db2.gz	DDWPBFLZLIBUSG-MNOVXSKESA-N	-1	1	306.384	0.049	10	30		DCEEMM
Cn1cc(C[N-]S(=O)(=O)c2cccc(Cl)c2C#N)nn1	ZINC000611935484	396951232	/nfs/dbraw/zinc/95/12/32/396951232.db2.gz	UABZHIDBLZKAQB-UHFFFAOYSA-N	-1	1	311.754	0.819	10	30		DCEEMM
C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1ccc(C(=O)OC)o1	ZINC000425176576	240298925	/nfs/dbraw/zinc/29/89/25/240298925.db2.gz	AXRLZWWINXWJPH-UWVGGRQHSA-N	-1	1	315.347	0.936	10	30		DCEEMM
C=CCOCCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000594849823	396528280	/nfs/dbraw/zinc/52/82/80/396528280.db2.gz	HZQCCLLCEXNPAY-UHFFFAOYSA-N	-1	1	317.367	0.457	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)CC(C)(C)C(=O)OC)C(=O)OC	ZINC000601502299	397154500	/nfs/dbraw/zinc/15/45/00/397154500.db2.gz	VBYBWJRNZCJSJP-SNVBAGLBSA-N	-1	1	321.395	0.613	10	30		DCEEMM
C#C[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC)C(C)(C)C	ZINC000287501073	415669515	/nfs/dbraw/zinc/66/95/15/415669515.db2.gz	RSDLDHFYPXBLFQ-SNVBAGLBSA-N	-1	1	313.379	0.913	10	30		DCEEMM
C=CC[C@H](CO)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]	ZINC000186656842	666572201	/nfs/dbraw/zinc/57/22/01/666572201.db2.gz	ICPRBUZTAFLKDO-MRVPVSSYSA-N	-1	1	304.299	0.949	10	30		DCEEMM
C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC[C@H](c2n[n-]c(=O)o2)C1	ZINC000614390123	397429792	/nfs/dbraw/zinc/42/97/92/397429792.db2.gz	RQBBQDIIAUPMLN-RYUDHWBXSA-N	-1	1	322.365	0.952	10	30		DCEEMM
C=CCC[C@@H](CO)[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000320299370	517328900	/nfs/dbraw/zinc/32/89/00/517328900.db2.gz	RUFZRUYLYLIXEN-VIFPVBQESA-N	-1	1	317.367	0.192	10	30		DCEEMM
C=CCCCS(=O)(=O)N1CCC(c2nc(=O)[n-][nH]2)CC1	ZINC000294761775	415877129	/nfs/dbraw/zinc/87/71/29/415877129.db2.gz	YKKWCLPMRLDNEP-UHFFFAOYSA-N	-1	1	300.384	0.573	10	30		DCEEMM
N#Cc1ccc(C(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)cc1[O-]	ZINC000447756942	417023918	/nfs/dbraw/zinc/02/39/18/417023918.db2.gz	HNGADCTXUIYKFB-OAHLLOKOSA-N	-1	1	314.301	0.078	10	30		DCEEMM
C=CCOCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000312876508	396768104	/nfs/dbraw/zinc/76/81/04/396768104.db2.gz	ZVMAZQJCENFQFL-UHFFFAOYSA-N	-1	1	303.340	0.067	10	30		DCEEMM
CC#CC[C@H](CO)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000592114548	397098298	/nfs/dbraw/zinc/09/82/98/397098298.db2.gz	XOCRROBZVDALRP-MRVPVSSYSA-N	-1	1	304.349	0.709	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)[C@H]1COC(C)(C)C1)C(=O)OC	ZINC000601502814	397156188	/nfs/dbraw/zinc/15/61/88/397156188.db2.gz	YFZXULZHNFOTQM-GHMZBOCLSA-N	-1	1	305.396	0.981	10	30		DCEEMM
C=CC[C@H](CO)C[N-]S(=O)(=O)c1n[nH]cc1C(=O)OCC	ZINC000341189624	416205516	/nfs/dbraw/zinc/20/55/16/416205516.db2.gz	MJGFUXJVEKSIJJ-VIFPVBQESA-N	-1	1	317.367	0.049	10	30		DCEEMM
C=CC[C@H](CO)[N-]S(=O)(=O)c1ccc(C(=O)OCC)o1	ZINC000350006939	416263807	/nfs/dbraw/zinc/26/38/07/416263807.db2.gz	GJKOXQDQEDHHOI-SECBINFHSA-N	-1	1	303.336	0.672	10	30		DCEEMM
C=CCCn1cc(C(=O)NC2(c3nn[n-]n3)CCCC2)nn1	ZINC000584108497	416500018	/nfs/dbraw/zinc/50/00/18/416500018.db2.gz	HEHFGMCVQNZEPN-UHFFFAOYSA-N	-1	1	302.342	0.567	10	30		DCEEMM
CO[C@@H](C)CS(=O)(=O)[N-]c1cnn(-c2ncccc2C#N)c1	ZINC000193342567	396449240	/nfs/dbraw/zinc/44/92/40/396449240.db2.gz	QHTLMURJZZLBSB-JTQLQIEISA-N	-1	1	321.362	0.916	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)C[C@H]1CCCCO1)C(=O)OC	ZINC000601501951	397154881	/nfs/dbraw/zinc/15/48/81/397154881.db2.gz	HZYHMPNWCIIVPM-NEPJUHHUSA-N	-1	1	305.396	0.983	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)Cc1cc(C)on1)C(=O)OC	ZINC000601502339	397155060	/nfs/dbraw/zinc/15/50/60/397155060.db2.gz	NXNIRNBQEQACKI-LLVKDONJSA-N	-1	1	302.352	0.910	10	30		DCEEMM
CN1C(=O)N[C@@H]2CN(C(=O)c3ccc(C#N)c([O-])c3)CC[C@@H]21	ZINC000408051586	160023792	/nfs/dbraw/zinc/02/37/92/160023792.db2.gz	KOLDGMQFSCRZHV-NEPJUHHUSA-N	-1	1	300.318	0.502	10	30		DCEEMM
CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@H]1CCC[C@H]1C#N	ZINC000061890181	415347486	/nfs/dbraw/zinc/34/74/86/415347486.db2.gz	NGJXETRUYDCMFJ-WPRPVWTQSA-N	-1	1	312.351	0.557	10	30		DCEEMM
C=CCOCCCNC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000618521365	396988441	/nfs/dbraw/zinc/98/84/41/396988441.db2.gz	TWPBTDUOOSOETO-UHFFFAOYSA-N	-1	1	302.352	0.510	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)C[C@@H](C)C(=O)OC)C(=O)OC	ZINC000601501800	397154626	/nfs/dbraw/zinc/15/46/26/397154626.db2.gz	GWDCTEUQROZBTA-ZJUUUORDSA-N	-1	1	307.368	0.223	10	30		DCEEMM
C=C(C)C[C@@H]([N-]S(=O)(=O)[C@@H]1COC(C)(C)C1)C(=O)OC	ZINC000601502817	397156421	/nfs/dbraw/zinc/15/64/21/397156421.db2.gz	YFZXULZHNFOTQM-WDEREUQCSA-N	-1	1	305.396	0.981	10	30		DCEEMM
C=C(C)C[C@H]([N-]S(=O)(=O)[C@H]1C[C@@H]2CC[C@H]1O2)C(=O)OC	ZINC000603398342	397606399	/nfs/dbraw/zinc/60/63/99/397606399.db2.gz	SWQAYMMELGFWLG-YFKTTZPYSA-N	-1	1	303.380	0.734	10	30		DCEEMM
C=CC[C@H](CO)[N-]S(=O)(=O)c1cn(C)nc1C(F)(F)F	ZINC000292973325	415852733	/nfs/dbraw/zinc/85/27/33/415852733.db2.gz	DPUCBTHNUYLKER-SSDOTTSWSA-N	-1	1	313.301	0.654	10	30		DCEEMM
CN1CCO[C@@H]2CCN(C(=O)c3ccc(C#N)c([O-])c3)C[C@@H]21	ZINC000408032106	417134141	/nfs/dbraw/zinc/13/41/41/417134141.db2.gz	ZWUOAEHOVXGKAJ-DZGCQCFKSA-N	-1	1	301.346	0.809	10	30		DCEEMM
C=CCNC(=O)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000180262313	396231763	/nfs/dbraw/zinc/23/17/63/396231763.db2.gz	MFNWNBSEQZEZJN-UHFFFAOYSA-N	-1	1	305.337	0.237	10	30		DCEEMM
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