smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN1CCN(S(=O)(=O)c2cnc3c(c2)c(=O)[n-]c(=O)n3C)CC1	ZINC000270612819	483313519	/nfs/dbraw/zinc/31/35/19/483313519.db2.gz	ZMRPPPKACFAZFC-UHFFFAOYSA-N	-1	3	363.399	-1.026	20	30		FAEDHM
C=CCN1CC[C@@H](N(C)C(=O)C[N-]S(=O)(=O)c2cn(C)cn2)C1=O	ZINC000281569652	483126101	/nfs/dbraw/zinc/12/61/01/483126101.db2.gz	AQXPHEHULZMBFD-LLVKDONJSA-N	-1	3	355.420	-1.056	20	30		FAEDHM
C=CCN1CC[C@H](N(C)C(=O)C[N-]S(=O)(=O)c2cn(C)cn2)C1=O	ZINC000281569654	483125921	/nfs/dbraw/zinc/12/59/21/483125921.db2.gz	AQXPHEHULZMBFD-NSHDSACASA-N	-1	3	355.420	-1.056	20	30		FAEDHM
Cc1nc(S(=O)(=O)[N-]CC(=O)N(C)CCNC(=O)N(C)C)cn1C	ZINC000330667607	483115114	/nfs/dbraw/zinc/11/51/14/483115114.db2.gz	TXAOLVRPEPUOIP-UHFFFAOYSA-N	-1	3	360.440	-1.059	20	30		FAEDHM
CN([C@H]1CCNC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC#N	ZINC000349445588	483676044	/nfs/dbraw/zinc/67/60/44/483676044.db2.gz	GMFIYDKYZCUASE-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
CN([C@@H]1CCNC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC#N	ZINC000349445605	483675773	/nfs/dbraw/zinc/67/57/73/483675773.db2.gz	GMFIYDKYZCUASE-SNVBAGLBSA-N	-1	3	372.428	-1.003	20	30		FAEDHM
N#CCC1(O)CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2cn[nH]c2)C1	ZINC000349450950	483675704	/nfs/dbraw/zinc/67/57/04/483675704.db2.gz	BJMTVKZUQULSEJ-UHFFFAOYSA-N	-1	3	363.421	-1.168	20	30		FAEDHM
CN1CN(S(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)CC1=O	ZINC000349452084	483675862	/nfs/dbraw/zinc/67/58/62/483675862.db2.gz	NTKDDLKXUKOEEX-UHFFFAOYSA-N	-1	3	358.401	-1.091	20	30		FAEDHM
CC(C)[C@@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1CC(=O)N(C)C1	ZINC000349463256	483274140	/nfs/dbraw/zinc/27/41/40/483274140.db2.gz	MCBBENMFXJWYEN-LLVKDONJSA-N	-1	3	366.465	-1.095	20	30		FAEDHM
CC(C)[C@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1CC(=O)N(C)C1	ZINC000349463258	483676610	/nfs/dbraw/zinc/67/66/10/483676610.db2.gz	MCBBENMFXJWYEN-NSHDSACASA-N	-1	3	366.465	-1.095	20	30		FAEDHM
C[C@@H](C#N)[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1CCNC(=O)C1	ZINC000349464932	483274727	/nfs/dbraw/zinc/27/47/27/483274727.db2.gz	CYJPSERMYVDYRV-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
C[C@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC#N	ZINC000349473336	483676583	/nfs/dbraw/zinc/67/65/83/483676583.db2.gz	SBEAQUISCSGCKH-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
C[C@@H]1C(=O)NCCN1S(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC#N	ZINC000349473337	483676262	/nfs/dbraw/zinc/67/62/62/483676262.db2.gz	SBEAQUISCSGCKH-SNVBAGLBSA-N	-1	3	372.428	-1.003	20	30		FAEDHM
N#CC[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1CCNC(=O)C1	ZINC000349475933	483676619	/nfs/dbraw/zinc/67/66/19/483676619.db2.gz	YTRHUNKEOHPYGI-UHFFFAOYSA-N	-1	3	358.401	-1.391	20	30		FAEDHM
C[C@H]1CN(S(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)CC(=O)N1	ZINC000349481434	483676456	/nfs/dbraw/zinc/67/64/56/483676456.db2.gz	MTGUXFQMXYBXAL-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
C[C@@H]1CN(S(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)CC(=O)N1	ZINC000349481435	483676423	/nfs/dbraw/zinc/67/64/23/483676423.db2.gz	MTGUXFQMXYBXAL-SNVBAGLBSA-N	-1	3	372.428	-1.003	20	30		FAEDHM
CN1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)CC1=O	ZINC000349481969	483676673	/nfs/dbraw/zinc/67/66/73/483676673.db2.gz	PRZMCDYCMSHXLA-UHFFFAOYSA-N	-1	3	372.428	-1.049	20	30		FAEDHM
CN(C(C)(C)C#N)S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1COC[C@H]1O	ZINC000349536167	483677935	/nfs/dbraw/zinc/67/79/35/483677935.db2.gz	MSEKYCWJZJTVGG-GHMZBOCLSA-N	-1	3	369.465	-1.381	20	30		FAEDHM
C[C@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1COC[C@H]1O	ZINC000349539375	483677853	/nfs/dbraw/zinc/67/78/53/483677853.db2.gz	WKCYFKVNDHNKCU-GMTAPVOTSA-N	-1	3	355.438	-1.771	20	30		FAEDHM
C[C@@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1COC[C@H]1O	ZINC000349539376	483677732	/nfs/dbraw/zinc/67/77/32/483677732.db2.gz	WKCYFKVNDHNKCU-HBNTYKKESA-N	-1	3	355.438	-1.771	20	30		FAEDHM
CC(C)[C@@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1CCNC(=O)C1	ZINC000349540886	483678280	/nfs/dbraw/zinc/67/82/80/483678280.db2.gz	VNERXQUTOUTOAQ-LLVKDONJSA-N	-1	3	366.465	-1.394	20	30		FAEDHM
CC(C)[C@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1CCNC(=O)C1	ZINC000349540887	483277804	/nfs/dbraw/zinc/27/78/04/483277804.db2.gz	VNERXQUTOUTOAQ-NSHDSACASA-N	-1	3	366.465	-1.394	20	30		FAEDHM
Cn1cnc(S(=O)(=O)[N-]CC(=O)N2CCN(C3CC3)[C@H](C#N)C2)c1	ZINC000364022742	482777741	/nfs/dbraw/zinc/77/77/41/482777741.db2.gz	PQBYEGDJQMRGRL-GFCCVEGCSA-N	-1	3	352.420	-1.103	20	30		FAEDHM
Cn1cnc(S(=O)(=O)[N-]CC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)c1	ZINC000364022745	482777805	/nfs/dbraw/zinc/77/78/05/482777805.db2.gz	PQBYEGDJQMRGRL-LBPRGKRZSA-N	-1	3	352.420	-1.103	20	30		FAEDHM
COC(=O)[C@H]1C[C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CN1	ZINC000365759208	482909824	/nfs/dbraw/zinc/90/98/24/482909824.db2.gz	RRWYNEIBBYAEMB-GXSJLCMTSA-N	-1	3	366.399	-1.255	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@@H]1CN2CCN1CC2	ZINC000374394768	483246671	/nfs/dbraw/zinc/24/66/71/483246671.db2.gz	QZWWVOCRBLVKKP-GFCCVEGCSA-N	-1	3	363.443	-1.159	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NC[C@H]1CN2CCN1CC2	ZINC000374394770	483246466	/nfs/dbraw/zinc/24/64/66/483246466.db2.gz	QZWWVOCRBLVKKP-LBPRGKRZSA-N	-1	3	363.443	-1.159	20	30		FAEDHM
Cn1cc(N2CC[C@H]([N-]S(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)cn1	ZINC000410116869	482634194	/nfs/dbraw/zinc/63/41/94/482634194.db2.gz	CXISJKJFKMXWLI-NEPJUHHUSA-N	-1	3	354.392	-1.416	20	30		FAEDHM
Cn1cc(N2CC[C@@H]([N-]S(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)cn1	ZINC000410116877	482634146	/nfs/dbraw/zinc/63/41/46/482634146.db2.gz	CXISJKJFKMXWLI-NWDGAFQWSA-N	-1	3	354.392	-1.416	20	30		FAEDHM
Cn1cc(N2CC[C@H]([N-]S(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)cn1	ZINC000410116897	482633881	/nfs/dbraw/zinc/63/38/81/482633881.db2.gz	CXISJKJFKMXWLI-RYUDHWBXSA-N	-1	3	354.392	-1.416	20	30		FAEDHM
Cn1cc(N2CC[C@@H]([N-]S(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)cn1	ZINC000410116898	482634157	/nfs/dbraw/zinc/63/41/57/482634157.db2.gz	CXISJKJFKMXWLI-VXGBXAGGSA-N	-1	3	354.392	-1.416	20	30		FAEDHM
Cn1ccc(N2CCC[C@H]([N-]S(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)n1	ZINC000410133131	482634150	/nfs/dbraw/zinc/63/41/50/482634150.db2.gz	GBYTYHFGCPEIMK-NEPJUHHUSA-N	-1	3	368.419	-1.026	20	30		FAEDHM
Cn1ccc(N2CCC[C@@H]([N-]S(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)n1	ZINC000410133132	482634319	/nfs/dbraw/zinc/63/43/19/482634319.db2.gz	GBYTYHFGCPEIMK-NWDGAFQWSA-N	-1	3	368.419	-1.026	20	30		FAEDHM
Cn1ccc(N2CCC[C@H]([N-]S(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)n1	ZINC000410133133	482634359	/nfs/dbraw/zinc/63/43/59/482634359.db2.gz	GBYTYHFGCPEIMK-RYUDHWBXSA-N	-1	3	368.419	-1.026	20	30		FAEDHM
Cn1ccc(N2CCC[C@@H]([N-]S(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)n1	ZINC000410133134	482633899	/nfs/dbraw/zinc/63/38/99/482633899.db2.gz	GBYTYHFGCPEIMK-VXGBXAGGSA-N	-1	3	368.419	-1.026	20	30		FAEDHM
Cc1cc(N2CC[C@H]([N-]S(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)n(C)n1	ZINC000410158617	482634527	/nfs/dbraw/zinc/63/45/27/482634527.db2.gz	HZWSRNYXXNEBIS-NEPJUHHUSA-N	-1	3	368.419	-1.107	20	30		FAEDHM
Cc1cc(N2CC[C@@H]([N-]S(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)n(C)n1	ZINC000410158618	482634233	/nfs/dbraw/zinc/63/42/33/482634233.db2.gz	HZWSRNYXXNEBIS-NWDGAFQWSA-N	-1	3	368.419	-1.107	20	30		FAEDHM
Cc1cc(N2CC[C@H]([N-]S(=O)(=O)N3CCO[C@@H](C#N)C3)C2=O)n(C)n1	ZINC000410158619	482634281	/nfs/dbraw/zinc/63/42/81/482634281.db2.gz	HZWSRNYXXNEBIS-RYUDHWBXSA-N	-1	3	368.419	-1.107	20	30		FAEDHM
Cc1cc(N2CC[C@@H]([N-]S(=O)(=O)N3CCO[C@H](C#N)C3)C2=O)n(C)n1	ZINC000410158620	482634181	/nfs/dbraw/zinc/63/41/81/482634181.db2.gz	HZWSRNYXXNEBIS-VXGBXAGGSA-N	-1	3	368.419	-1.107	20	30		FAEDHM
CNC(=O)[C@H]1CCCN1C(=O)C[N-]S(=O)(=O)c1cccnc1C#N	ZINC000428263695	483712478	/nfs/dbraw/zinc/71/24/78/483712478.db2.gz	XKGNXOPHPXFSON-LLVKDONJSA-N	-1	3	351.388	-1.031	20	30		FAEDHM
CNC(=O)[C@@H]1CCCN1C(=O)C[N-]S(=O)(=O)c1cccnc1C#N	ZINC000428263697	483712388	/nfs/dbraw/zinc/71/23/88/483712388.db2.gz	XKGNXOPHPXFSON-NSHDSACASA-N	-1	3	351.388	-1.031	20	30		FAEDHM
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN3C(=O)[N-]C(=O)[C@@H]3C2)n1	ZINC000442031325	483759529	/nfs/dbraw/zinc/75/95/29/483759529.db2.gz	VDJJCBXYUHUPJT-JTQLQIEISA-N	-1	3	373.373	-0.789	20	30		FAEDHM
CC(C)(C)n1cc(C#N)c(NC(=O)C(=O)N2CCN3C(=O)[N-]C(=O)[C@H]3C2)n1	ZINC000442031326	483759489	/nfs/dbraw/zinc/75/94/89/483759489.db2.gz	VDJJCBXYUHUPJT-SNVBAGLBSA-N	-1	3	373.373	-0.789	20	30		FAEDHM
C=CCOC[C@@H](NC(=O)C[N-]S(=O)(=O)c1cn(C)c(C)n1)C(=O)OC	ZINC000481755577	483448189	/nfs/dbraw/zinc/44/81/89/483448189.db2.gz	KNWPGAOGCTWPQT-LLVKDONJSA-N	-1	3	374.419	-1.133	20	30		FAEDHM
C=CCOC[C@H](NC(=O)C[N-]S(=O)(=O)c1cn(C)c(C)n1)C(=O)OC	ZINC000481755585	483448257	/nfs/dbraw/zinc/44/82/57/483448257.db2.gz	KNWPGAOGCTWPQT-NSHDSACASA-N	-1	3	374.419	-1.133	20	30		FAEDHM
COCCN(CCC#N)S(=O)(=O)N1CCC[C@]2(C1)NC(=O)[N-]C2=O	ZINC000499491175	483479830	/nfs/dbraw/zinc/47/98/30/483479830.db2.gz	HLHWXJJKFOZRMQ-CYBMUJFWSA-N	-1	3	359.408	-1.233	20	30		FAEDHM
COCCN(CCC#N)S(=O)(=O)N1CCC[C@@]2(C1)NC(=O)[N-]C2=O	ZINC000499491176	483479695	/nfs/dbraw/zinc/47/96/95/483479695.db2.gz	HLHWXJJKFOZRMQ-ZDUSSCGKSA-N	-1	3	359.408	-1.233	20	30		FAEDHM
CCNS(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC(=O)NCC#N	ZINC000511025469	483510482	/nfs/dbraw/zinc/51/04/82/483510482.db2.gz	DUPMJTLMZYATLS-UHFFFAOYSA-N	-1	3	360.417	-1.097	20	30		FAEDHM
CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC(=O)NCC#N	ZINC000511032747	483511024	/nfs/dbraw/zinc/51/10/24/483511024.db2.gz	PEOIZTHNLCDCHP-UHFFFAOYSA-N	-1	3	360.417	-1.145	20	30		FAEDHM
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]CCn2cnc(C#N)n2)cn1	ZINC000511410857	483700512	/nfs/dbraw/zinc/70/05/12/483700512.db2.gz	MCIIWRZLVNFRKX-UHFFFAOYSA-N	-1	3	356.389	-1.073	20	30		FAEDHM
O=C1[N-]C(=O)N2CCN(CC#CCN3CCN4C(=O)NC(=O)[C@@H]4C3)C[C@@H]12	ZINC000514723260	483344877	/nfs/dbraw/zinc/34/48/77/483344877.db2.gz	ZPURCHABZNKSGH-RYUDHWBXSA-N	-1	3	360.374	-2.538	20	30		FAEDHM
O=C1[N-]C(=O)N2CCN(CC#CCN3CCN4C(=O)NC(=O)[C@H]4C3)C[C@H]12	ZINC000514723263	483344964	/nfs/dbraw/zinc/34/49/64/483344964.db2.gz	ZPURCHABZNKSGH-VXGBXAGGSA-N	-1	3	360.374	-2.538	20	30		FAEDHM
C=CCNC(=O)CNS(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C	ZINC000539629906	483561729	/nfs/dbraw/zinc/56/17/29/483561729.db2.gz	MZRYYUZGXWVLET-UHFFFAOYSA-N	-1	3	353.360	-1.385	20	30		FAEDHM
Cn1c(=O)c(C#N)c(N2CCC[C@@H]2C[C@]2(C)NC(=O)[N-]C2=O)n(C)c1=O	ZINC000553297033	483694666	/nfs/dbraw/zinc/69/46/66/483694666.db2.gz	BEUVHNGWBPWESQ-ABKXIKBNSA-N	-1	3	360.374	-1.087	20	30		FAEDHM
Cn1c(=O)c(C#N)c(N2CCC[C@H]2C[C@]2(C)NC(=O)[N-]C2=O)n(C)c1=O	ZINC000553297034	483695090	/nfs/dbraw/zinc/69/50/90/483695090.db2.gz	BEUVHNGWBPWESQ-FVMDXXJSSA-N	-1	3	360.374	-1.087	20	30		FAEDHM
Cn1c(=O)c(C#N)c(N2CCC[C@@H]2C[C@@]2(C)NC(=O)[N-]C2=O)n(C)c1=O	ZINC000553297035	483694970	/nfs/dbraw/zinc/69/49/70/483694970.db2.gz	BEUVHNGWBPWESQ-JDNHERCYSA-N	-1	3	360.374	-1.087	20	30		FAEDHM
Cn1c(=O)c(C#N)c(N2CCC[C@H]2C[C@@]2(C)NC(=O)[N-]C2=O)n(C)c1=O	ZINC000553297036	483694636	/nfs/dbraw/zinc/69/46/36/483694636.db2.gz	BEUVHNGWBPWESQ-XXFAHNHDSA-N	-1	3	360.374	-1.087	20	30		FAEDHM
Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)NCCn1cnc(C#N)n1	ZINC000565747808	482755945	/nfs/dbraw/zinc/75/59/45/482755945.db2.gz	RWLHNUZGDDCFRO-UHFFFAOYSA-N	-1	3	353.364	-1.151	20	30		FAEDHM
CC(C)(C#N)NS(=O)(=O)CCCS(=O)(=O)[N-][C@@H]1COC[C@H]1O	ZINC000567752496	483651220	/nfs/dbraw/zinc/65/12/20/483651220.db2.gz	MMJKYXAXHZDGGF-NXEZZACHSA-N	-1	3	355.438	-1.723	20	30		FAEDHM
C=CCOC[C@H](NC(=O)C[N-]S(=O)(=O)c1cn(C)cn1)C(=O)OC	ZINC000573258704	483662820	/nfs/dbraw/zinc/66/28/20/483662820.db2.gz	ONXITDAOJFRYPN-JTQLQIEISA-N	-1	3	360.392	-1.441	20	30		FAEDHM
C=CCOC[C@@H](NC(=O)C[N-]S(=O)(=O)c1cn(C)cn1)C(=O)OC	ZINC000573258705	483662774	/nfs/dbraw/zinc/66/27/74/483662774.db2.gz	ONXITDAOJFRYPN-SNVBAGLBSA-N	-1	3	360.392	-1.441	20	30		FAEDHM
N#CC[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N[C@@H]1COC[C@H]1O	ZINC000576410054	483670334	/nfs/dbraw/zinc/67/03/34/483670334.db2.gz	FWRNDVZNNVGNQA-NXEZZACHSA-N	-1	3	361.401	-1.474	20	30		FAEDHM
CN1CC[C@H]([N-]S(=O)(=O)c2ccccc2S(=O)(=O)NCC#N)C1=O	ZINC000582498486	483262843	/nfs/dbraw/zinc/26/28/43/483262843.db2.gz	RRIUWDWQVGVKMB-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
CN1CC[C@H](NS(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)C1=O	ZINC000582498486	483262839	/nfs/dbraw/zinc/26/28/39/483262839.db2.gz	RRIUWDWQVGVKMB-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
CN1CC[C@@H]([N-]S(=O)(=O)c2ccccc2S(=O)(=O)NCC#N)C1=O	ZINC000582498487	483263581	/nfs/dbraw/zinc/26/35/81/483263581.db2.gz	RRIUWDWQVGVKMB-SNVBAGLBSA-N	-1	3	372.428	-1.003	20	30		FAEDHM
CN1CC[C@@H](NS(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)C1=O	ZINC000582498487	483263577	/nfs/dbraw/zinc/26/35/77/483263577.db2.gz	RRIUWDWQVGVKMB-SNVBAGLBSA-N	-1	3	372.428	-1.003	20	30		FAEDHM
CN1C[C@@H](NS(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)CC1=O	ZINC000594633957	482821739	/nfs/dbraw/zinc/82/17/39/482821739.db2.gz	AUDXLLQMFIAPPT-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
CN1C[C@H](NS(=O)(=O)c2ccccc2S(=O)(=O)[N-]CC#N)CC1=O	ZINC000594633958	482821896	/nfs/dbraw/zinc/82/18/96/482821896.db2.gz	AUDXLLQMFIAPPT-SNVBAGLBSA-N	-1	3	372.428	-1.003	20	30		FAEDHM
C[C@@H](C#N)NS(=O)(=O)CCCS(=O)(=O)[N-]C1COCCOC1	ZINC000594638563	482822357	/nfs/dbraw/zinc/82/23/57/482822357.db2.gz	IFBURGSXWZOTKI-JTQLQIEISA-N	-1	3	355.438	-1.457	20	30		FAEDHM
CN(CC#N)S(=O)(=O)CCCS(=O)(=O)[N-]C1COCCOC1	ZINC000594638568	482822432	/nfs/dbraw/zinc/82/24/32/482822432.db2.gz	LQTXVPRLGYQQIH-UHFFFAOYSA-N	-1	3	355.438	-1.504	20	30		FAEDHM
C[C@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1COCCOC1	ZINC000594638582	482822393	/nfs/dbraw/zinc/82/23/93/482822393.db2.gz	VCLHXLZLIKJWJM-LLVKDONJSA-N	-1	3	369.465	-1.115	20	30		FAEDHM
C[C@@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1COCCOC1	ZINC000594638583	482821987	/nfs/dbraw/zinc/82/19/87/482821987.db2.gz	VCLHXLZLIKJWJM-NSHDSACASA-N	-1	3	369.465	-1.115	20	30		FAEDHM
COCCN(CCC#N)S(=O)(=O)[N-][C@@H]1CS(=O)(=O)C[C@H]1OC	ZINC000594823775	482824555	/nfs/dbraw/zinc/82/45/55/482824555.db2.gz	YLTQQVUPMCNGOQ-GHMZBOCLSA-N	-1	3	355.438	-1.505	20	30		FAEDHM
COCCN(CCC#N)S(=O)(=O)[N-][C@@H]1CS(=O)(=O)C[C@@H]1OC	ZINC000594823776	482823292	/nfs/dbraw/zinc/82/32/92/482823292.db2.gz	YLTQQVUPMCNGOQ-MNOVXSKESA-N	-1	3	355.438	-1.505	20	30		FAEDHM
COCCN(CCC#N)S(=O)(=O)[N-][C@H]1CS(=O)(=O)C[C@@H]1OC	ZINC000594823777	482824501	/nfs/dbraw/zinc/82/45/01/482824501.db2.gz	YLTQQVUPMCNGOQ-QWRGUYRKSA-N	-1	3	355.438	-1.505	20	30		FAEDHM
COCCN(CCC#N)S(=O)(=O)[N-][C@H]1CS(=O)(=O)C[C@H]1OC	ZINC000594823778	482823131	/nfs/dbraw/zinc/82/31/31/482823131.db2.gz	YLTQQVUPMCNGOQ-WDEREUQCSA-N	-1	3	355.438	-1.505	20	30		FAEDHM
CN(CC#N)S(=O)(=O)c1ccccc1S(=O)(=O)[N-][C@H]1CCNC1=O	ZINC000595958868	482833387	/nfs/dbraw/zinc/83/33/87/482833387.db2.gz	SLTBETYSTYOFIP-JTQLQIEISA-N	-1	3	372.428	-1.003	20	30		FAEDHM
COCCN(C)CCNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000598988765	482553822	/nfs/dbraw/zinc/55/38/22/482553822.db2.gz	UDOGCCPTSXLPFE-UHFFFAOYSA-N	-1	3	350.379	-1.035	20	30		FAEDHM
N#CC[N-]S(=O)(=O)c1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](O)C1	ZINC000600761979	482648490	/nfs/dbraw/zinc/64/84/90/482648490.db2.gz	SWAMSPABWKSKEH-UWVGGRQHSA-N	-1	3	361.401	-1.785	20	30		FAEDHM
CC(C)[C@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1C[C@H](O)[C@@H](O)C1	ZINC000600767812	482647654	/nfs/dbraw/zinc/64/76/54/482647654.db2.gz	VILHZHLTIIIIDB-SRVKXCTJSA-N	-1	3	369.465	-1.789	20	30		FAEDHM
CC(C)[C@@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1C[C@H](O)[C@@H](O)C1	ZINC000600767817	482648378	/nfs/dbraw/zinc/64/83/78/482648378.db2.gz	VILHZHLTIIIIDB-WOPDTQHZSA-N	-1	3	369.465	-1.789	20	30		FAEDHM
Cn1c2ncc(S(=O)(=O)N3CCN(CC#N)CC3)cc2c(=O)[n-]c1=O	ZINC000609196766	482564563	/nfs/dbraw/zinc/56/45/63/482564563.db2.gz	QFVIUGBTFCUZNR-UHFFFAOYSA-N	-1	3	364.387	-1.136	20	30		FAEDHM
C=CCN1C(=O)C(=O)N(CC(=O)Nc2n[n-]c(CC(=O)OC)n2)C1=O	ZINC000609879587	483194447	/nfs/dbraw/zinc/19/44/47/483194447.db2.gz	FGFHYZNIEZKKBD-UHFFFAOYSA-N	-1	3	350.291	-1.565	20	30		FAEDHM
C=CCN1C(=O)C(=O)N(CC(=O)Nc2nnc(CC(=O)OC)[n-]2)C1=O	ZINC000609879587	483194446	/nfs/dbraw/zinc/19/44/46/483194446.db2.gz	FGFHYZNIEZKKBD-UHFFFAOYSA-N	-1	3	350.291	-1.565	20	30		FAEDHM
C=CCN1C(=O)C(=O)N(CC(=O)Nc2nc(CC(=O)OC)n[n-]2)C1=O	ZINC000609879587	483194445	/nfs/dbraw/zinc/19/44/45/483194445.db2.gz	FGFHYZNIEZKKBD-UHFFFAOYSA-N	-1	3	350.291	-1.565	20	30		FAEDHM
COC(=O)CN(CC#N)C(=O)CC[N-]S(=O)(=O)c1cn(C)c(C)n1	ZINC000609992544	483197776	/nfs/dbraw/zinc/19/77/76/483197776.db2.gz	NEKJOHHOFPAHHJ-UHFFFAOYSA-N	-1	3	357.392	-1.078	20	30		FAEDHM
CS(=O)(=O)N1CCN(CC[N-]S(=O)(=O)c2cccnc2C#N)CC1	ZINC000617467129	483101740	/nfs/dbraw/zinc/10/17/40/483101740.db2.gz	QLTGNIJYBRNSTR-UHFFFAOYSA-N	-1	3	373.460	-1.191	20	30		FAEDHM
C[C@@H]1C[C@@H]([N-]S(=O)(=O)N2CCO[C@@H](C#N)C2)C(=O)N1c1cnn(C)c1	ZINC000619711128	483703421	/nfs/dbraw/zinc/70/34/21/483703421.db2.gz	FGTFYTOMNNGLQS-KGYLQXTDSA-N	-1	3	368.419	-1.027	20	30		FAEDHM
C[C@@H]1C[C@@H]([N-]S(=O)(=O)N2CCO[C@H](C#N)C2)C(=O)N1c1cnn(C)c1	ZINC000619711129	483703213	/nfs/dbraw/zinc/70/32/13/483703213.db2.gz	FGTFYTOMNNGLQS-RAIGVLPGSA-N	-1	3	368.419	-1.027	20	30		FAEDHM
C[C@@H]1C[C@H]([N-]S(=O)(=O)N2CCO[C@H](C#N)C2)C(=O)N1c1cnn(C)c1	ZINC000619711130	483703223	/nfs/dbraw/zinc/70/32/23/483703223.db2.gz	FGTFYTOMNNGLQS-RTXFEEFZSA-N	-1	3	368.419	-1.027	20	30		FAEDHM
C[C@@H]1C[C@H]([N-]S(=O)(=O)N2CCO[C@@H](C#N)C2)C(=O)N1c1cnn(C)c1	ZINC000619711131	483703173	/nfs/dbraw/zinc/70/31/73/483703173.db2.gz	FGTFYTOMNNGLQS-WXHSDQCUSA-N	-1	3	368.419	-1.027	20	30		FAEDHM
C=CCNC(=O)CN1CCN(C(=O)NCc2nc(CN)cc(=O)[n-]2)CC1	ZINC000659631956	483737925	/nfs/dbraw/zinc/73/79/25/483737925.db2.gz	LVFGKVSRZXXSAE-UHFFFAOYSA-N	-1	3	363.422	-1.230	20	30		FAEDHM
C=C(C[N-]S(=O)(=O)c1cn(C)cn1)CNS(=O)(=O)c1cn(C)cn1	ZINC000660127811	483741938	/nfs/dbraw/zinc/74/19/38/483741938.db2.gz	FIJPKEXDUIMVPF-UHFFFAOYSA-N	-1	3	374.448	-1.033	20	30		FAEDHM
C=C(C[N-]S(=O)(=O)c1ccn(C)n1)CNS(=O)(=O)c1ccn(C)n1	ZINC000660127946	483742005	/nfs/dbraw/zinc/74/20/05/483742005.db2.gz	GMSRPAFFUJSCSU-UHFFFAOYSA-N	-1	3	374.448	-1.033	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CCS(=O)(=O)CC1	ZINC000727750725	657868433	/nfs/dbraw/zinc/86/84/33/657868433.db2.gz	FYFLSWVYMQVDOQ-UHFFFAOYSA-N	-1	3	357.413	-1.018	20	30		FAEDHM
CS(=O)(=O)NCCOC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000730598021	658045934	/nfs/dbraw/zinc/04/59/34/658045934.db2.gz	DJNIXGVLPVFKSV-UHFFFAOYSA-N	-1	3	361.401	-1.183	20	30		FAEDHM
NS(=O)(=O)[C@@H]1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000732662139	658060876	/nfs/dbraw/zinc/06/08/76/658060876.db2.gz	MFZCPQNSDJDRQW-SECBINFHSA-N	-1	3	372.428	-1.386	20	30		FAEDHM
NS(=O)(=O)[C@H]1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000732662140	658061020	/nfs/dbraw/zinc/06/10/20/658061020.db2.gz	MFZCPQNSDJDRQW-VIFPVBQESA-N	-1	3	372.428	-1.386	20	30		FAEDHM
C=CC[N-]S(=O)(=O)c1cc(C(=O)N(CC(N)=O)CC(N)=O)ccc1F	ZINC000733257331	658229223	/nfs/dbraw/zinc/22/92/23/658229223.db2.gz	PGJRVDRORXSSHZ-UHFFFAOYSA-N	-1	3	372.378	-1.297	20	30		FAEDHM
O=C(CN=C1[N-]S(=O)(=O)c2ccccc21)NCCN1C(=O)CNC1=O	ZINC000733270451	658274876	/nfs/dbraw/zinc/27/48/76/658274876.db2.gz	IFEIUKHFUWLWIP-UHFFFAOYSA-N	-1	3	365.371	-1.607	20	30		FAEDHM
C#CCNC(=O)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cn2)CC1	ZINC000735382372	598464076	/nfs/dbraw/zinc/46/40/76/598464076.db2.gz	ZVFDPVSPZPWDNI-UHFFFAOYSA-N	-1	3	354.374	-1.231	20	30		FAEDHM
C#CCNC(=O)CN1CCN(C(=O)c2ccc(-c3nnn[n-]3)cn2)CC1	ZINC000735382372	598464075	/nfs/dbraw/zinc/46/40/75/598464075.db2.gz	ZVFDPVSPZPWDNI-UHFFFAOYSA-N	-1	3	354.374	-1.231	20	30		FAEDHM
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccncc2-c2nn[n-]n2)C1=O	ZINC000735426534	598378962	/nfs/dbraw/zinc/37/89/62/598378962.db2.gz	RJEROMANKJHPSP-UHFFFAOYSA-N	-1	3	356.302	-1.401	20	30		FAEDHM
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccncc2-c2nnn[n-]2)C1=O	ZINC000735426534	598378960	/nfs/dbraw/zinc/37/89/60/598378960.db2.gz	RJEROMANKJHPSP-UHFFFAOYSA-N	-1	3	356.302	-1.401	20	30		FAEDHM
C[C@H](CC(=O)NCCS(N)(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000743312511	658446933	/nfs/dbraw/zinc/44/69/33/658446933.db2.gz	VWHSFFHYXRYVBD-SECBINFHSA-N	-1	3	374.444	-1.092	20	30		FAEDHM
C[C@@H](CC(=O)NCCS(N)(=O)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000743312517	658446823	/nfs/dbraw/zinc/44/68/23/658446823.db2.gz	VWHSFFHYXRYVBD-VIFPVBQESA-N	-1	3	374.444	-1.092	20	30		FAEDHM
NS(=O)(=O)CCCOC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000744495660	658448892	/nfs/dbraw/zinc/44/88/92/658448892.db2.gz	YGGBYRZYTYMEIN-UHFFFAOYSA-N	-1	3	361.401	-1.053	20	30		FAEDHM
C[C@@H](CC(=O)NCC(=O)NCCO)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000746225126	658451601	/nfs/dbraw/zinc/45/16/01/658451601.db2.gz	AVYXZBGRLSSUSD-JTQLQIEISA-N	-1	3	368.415	-1.272	20	30		FAEDHM
C[C@H](CC(=O)NCC(=O)NCCO)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000746225128	658451849	/nfs/dbraw/zinc/45/18/49/658451849.db2.gz	AVYXZBGRLSSUSD-SNVBAGLBSA-N	-1	3	368.415	-1.272	20	30		FAEDHM
C#CCCN1CCC([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	ZINC000748672588	658458434	/nfs/dbraw/zinc/45/84/34/658458434.db2.gz	YBFZLNOAPCCOOH-UHFFFAOYSA-N	-1	3	354.432	-1.150	20	30		FAEDHM
NC(=O)NC(=O)CCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000753442093	658471442	/nfs/dbraw/zinc/47/14/42/658471442.db2.gz	PDNNPLBFTHLOTF-UHFFFAOYSA-N	-1	3	353.360	-1.574	20	30		FAEDHM
NC(=O)[C@@H]1CC[C@H](CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)O1	ZINC000759857347	658490764	/nfs/dbraw/zinc/49/07/64/658490764.db2.gz	OVHALGOJXRAREA-KOLCDFICSA-N	-1	3	366.399	-1.126	20	30		FAEDHM
NC(=O)[C@@H]1CC[C@@H](CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)O1	ZINC000759857348	658490578	/nfs/dbraw/zinc/49/05/78/658490578.db2.gz	OVHALGOJXRAREA-ONGXEEELSA-N	-1	3	366.399	-1.126	20	30		FAEDHM
O=C(CO)N1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1	ZINC000760207595	658492859	/nfs/dbraw/zinc/49/28/59/658492859.db2.gz	JRGCWMFTXYEIGO-UHFFFAOYSA-N	-1	3	366.399	-1.612	20	30		FAEDHM
NC(=O)N[C@@H]1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000762752186	658497315	/nfs/dbraw/zinc/49/73/15/658497315.db2.gz	RKECYEPNKAEYLP-SECBINFHSA-N	-1	3	351.388	-1.006	20	30		FAEDHM
NC(=O)N[C@H]1CCN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000762752188	658497253	/nfs/dbraw/zinc/49/72/53/658497253.db2.gz	RKECYEPNKAEYLP-VIFPVBQESA-N	-1	3	351.388	-1.006	20	30		FAEDHM
C[C@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)S(N)(=O)=O	ZINC000768599786	658511899	/nfs/dbraw/zinc/51/18/99/658511899.db2.gz	ZSUXQNRYTRLLHC-MRVPVSSYSA-N	-1	3	360.417	-1.482	20	30		FAEDHM
C[C@@H](CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21)S(N)(=O)=O	ZINC000768599797	658512226	/nfs/dbraw/zinc/51/22/26/658512226.db2.gz	ZSUXQNRYTRLLHC-QMMMGPOBSA-N	-1	3	360.417	-1.482	20	30		FAEDHM
CCOC(=O)[C@H](CO)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000770431771	658517397	/nfs/dbraw/zinc/51/73/97/658517397.db2.gz	SRPCXBOWHPYLSS-JTQLQIEISA-N	-1	3	355.372	-1.235	20	30		FAEDHM
CCOC(=O)[C@@H](CO)NC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000770431774	658517607	/nfs/dbraw/zinc/51/76/07/658517607.db2.gz	SRPCXBOWHPYLSS-SNVBAGLBSA-N	-1	3	355.372	-1.235	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N[C@@H]1CCC(=O)NC1=O	ZINC000772715249	658522353	/nfs/dbraw/zinc/52/23/53/658522353.db2.gz	CJCVEEGOYPEYAN-SECBINFHSA-N	-1	3	350.356	-1.354	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N[C@H]1CCC(=O)NC1=O	ZINC000772715254	658522697	/nfs/dbraw/zinc/52/26/97/658522697.db2.gz	CJCVEEGOYPEYAN-VIFPVBQESA-N	-1	3	350.356	-1.354	20	30		FAEDHM
COC(=O)[C@@](C)(O)CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000777190935	658533139	/nfs/dbraw/zinc/53/31/39/658533139.db2.gz	CFSMNUDALWZWRE-AWEZNQCLSA-N	-1	3	355.372	-1.235	20	30		FAEDHM
COC(=O)[C@](C)(O)CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000777190945	658533031	/nfs/dbraw/zinc/53/30/31/658533031.db2.gz	CFSMNUDALWZWRE-CQSZACIVSA-N	-1	3	355.372	-1.235	20	30		FAEDHM
NC(=O)C1=NO[C@@H](CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000793902549	658572406	/nfs/dbraw/zinc/57/24/06/658572406.db2.gz	MQXIFMDVJZCBLC-MRVPVSSYSA-N	-1	3	365.371	-1.529	20	30		FAEDHM
NC(=O)C1=NO[C@H](CNC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000793902556	658572237	/nfs/dbraw/zinc/57/22/37/658572237.db2.gz	MQXIFMDVJZCBLC-QMMMGPOBSA-N	-1	3	365.371	-1.529	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CC[C@H](CO)[C@@H](O)C1	ZINC000799001667	658582581	/nfs/dbraw/zinc/58/25/81/658582581.db2.gz	IIASJDDDAZMRBU-PWSUYJOCSA-N	-1	3	353.400	-1.073	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N1CC[C@H](CO)[C@H](O)C1	ZINC000799001668	658583123	/nfs/dbraw/zinc/58/31/23/658583123.db2.gz	IIASJDDDAZMRBU-ZYHUDNBSSA-N	-1	3	353.400	-1.073	20	30		FAEDHM
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N[C@@H]1CCN([O-])C1=O	ZINC000816692618	658616091	/nfs/dbraw/zinc/61/60/91/658616091.db2.gz	RRWZNIACJIANKO-GZMMTYOYSA-N	-1	3	370.387	-1.441	20	30		FAEDHM
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N[C@H]1CCN([O-])C1=O	ZINC000816692619	658615659	/nfs/dbraw/zinc/61/56/59/658615659.db2.gz	RRWZNIACJIANKO-KCJUWKMLSA-N	-1	3	370.387	-1.441	20	30		FAEDHM
C[C@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N[C@H]1CCN([O-])C1=O	ZINC000816692620	658616042	/nfs/dbraw/zinc/61/60/42/658616042.db2.gz	RRWZNIACJIANKO-KWQFWETISA-N	-1	3	370.387	-1.441	20	30		FAEDHM
C[C@@H](NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)N[C@@H]1CCN([O-])C1=O	ZINC000816692621	658615648	/nfs/dbraw/zinc/61/56/48/658615648.db2.gz	RRWZNIACJIANKO-LDYMZIIASA-N	-1	3	370.387	-1.441	20	30		FAEDHM
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)N[C@@H]1CCN([O-])C1=O	ZINC000816694116	658615773	/nfs/dbraw/zinc/61/57/73/658615773.db2.gz	YSXJUUQDGGVCNO-PSASIEDQSA-N	-1	3	359.408	-1.190	20	30		FAEDHM
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)N[C@H]1CCN([O-])C1=O	ZINC000816694117	658615992	/nfs/dbraw/zinc/61/59/92/658615992.db2.gz	YSXJUUQDGGVCNO-SCZZXKLOSA-N	-1	3	359.408	-1.190	20	30		FAEDHM
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N[C@@H]1CCN([O-])C1=O	ZINC000816694118	658615507	/nfs/dbraw/zinc/61/55/07/658615507.db2.gz	YSXJUUQDGGVCNO-WCBMZHEXSA-N	-1	3	359.408	-1.190	20	30		FAEDHM
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N[C@H]1CCN([O-])C1=O	ZINC000816694119	658615921	/nfs/dbraw/zinc/61/59/21/658615921.db2.gz	YSXJUUQDGGVCNO-WPRPVWTQSA-N	-1	3	359.408	-1.190	20	30		FAEDHM
Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCN([O-])C1=O)c(=O)n2C	ZINC000816758800	658615907	/nfs/dbraw/zinc/61/59/07/658615907.db2.gz	XYRIZILNJOLGSM-MRVPVSSYSA-N	-1	3	350.335	-2.070	20	30		FAEDHM
Cn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCCN([O-])C1=O)c(=O)n2C	ZINC000816758801	658615465	/nfs/dbraw/zinc/61/54/65/658615465.db2.gz	XYRIZILNJOLGSM-QMMMGPOBSA-N	-1	3	350.335	-2.070	20	30		FAEDHM
COC[C@@H](C(N)=O)N(C)C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000817936625	658618256	/nfs/dbraw/zinc/61/82/56/658618256.db2.gz	QFEORMDBEPNXCO-JTQLQIEISA-N	-1	3	354.388	-1.316	20	30		FAEDHM
COC(=O)CNC(=O)CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000818980165	658622558	/nfs/dbraw/zinc/62/25/58/658622558.db2.gz	GRHSTDCMSWUYBF-UHFFFAOYSA-N	-1	3	368.371	-1.870	20	30		FAEDHM
C#CCNC(=O)CN1CCN(C(=O)c2cc(-c3nn[n-]n3)cn2C)CC1	ZINC000819701354	606285237	/nfs/dbraw/zinc/28/52/37/606285237.db2.gz	DSLSXWKDMOUCCL-UHFFFAOYSA-N	-1	3	356.390	-1.288	20	30		FAEDHM
C#CCNC(=O)CN1CCN(C(=O)c2cc(-c3nnn[n-]3)cn2C)CC1	ZINC000819701354	606285235	/nfs/dbraw/zinc/28/52/35/606285235.db2.gz	DSLSXWKDMOUCCL-UHFFFAOYSA-N	-1	3	356.390	-1.288	20	30		FAEDHM
CN1C(=O)C[C@@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1=O	ZINC000819720684	658624246	/nfs/dbraw/zinc/62/42/46/658624246.db2.gz	DXSGXBCDLFSJGV-SECBINFHSA-N	-1	3	350.356	-1.401	20	30		FAEDHM
CN1C(=O)C[C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1=O	ZINC000819720685	658624097	/nfs/dbraw/zinc/62/40/97/658624097.db2.gz	DXSGXBCDLFSJGV-VIFPVBQESA-N	-1	3	350.356	-1.401	20	30		FAEDHM
CN1C(=O)CC[C@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1=O	ZINC000819726015	658624362	/nfs/dbraw/zinc/62/43/62/658624362.db2.gz	MEVAOLPYRNRYQL-JTQLQIEISA-N	-1	3	364.383	-1.011	20	30		FAEDHM
CN1C(=O)CC[C@@H](NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1=O	ZINC000819726018	658624296	/nfs/dbraw/zinc/62/42/96/658624296.db2.gz	MEVAOLPYRNRYQL-SNVBAGLBSA-N	-1	3	364.383	-1.011	20	30		FAEDHM
CN1C(=O)CN(C(=O)CN=C2[N-]S(=O)(=O)c3ccccc32)CC1=O	ZINC000819727462	658623748	/nfs/dbraw/zinc/62/37/48/658623748.db2.gz	GGCWIHSBQLPHED-UHFFFAOYSA-N	-1	3	350.356	-1.448	20	30		FAEDHM
O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)N[C@@H]1CCN([O-])C1=O	ZINC000820173733	658625631	/nfs/dbraw/zinc/62/56/31/658625631.db2.gz	BSTARKLVWHNLRP-CHWSQXEVSA-N	-1	3	354.407	-1.194	20	30		FAEDHM
O=C(CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)N[C@@H]1CCN([O-])C1=O	ZINC000820173734	658625894	/nfs/dbraw/zinc/62/58/94/658625894.db2.gz	BSTARKLVWHNLRP-OLZOCXBDSA-N	-1	3	354.407	-1.194	20	30		FAEDHM
O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)N[C@H]1CCN([O-])C1=O	ZINC000820173735	658625161	/nfs/dbraw/zinc/62/51/61/658625161.db2.gz	BSTARKLVWHNLRP-QWHCGFSZSA-N	-1	3	354.407	-1.194	20	30		FAEDHM
O=C(CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)N[C@H]1CCN([O-])C1=O	ZINC000820173736	658624978	/nfs/dbraw/zinc/62/49/78/658624978.db2.gz	BSTARKLVWHNLRP-STQMWFEESA-N	-1	3	354.407	-1.194	20	30		FAEDHM
C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N[C@H]1CCN([O-])C1=O	ZINC000820184545	658624929	/nfs/dbraw/zinc/62/49/29/658624929.db2.gz	AUOFJFZYNAHMRP-LKFCYVNXSA-N	-1	3	354.363	-1.292	20	30		FAEDHM
C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N[C@@H]1CCN([O-])C1=O	ZINC000820184546	658625177	/nfs/dbraw/zinc/62/51/77/658625177.db2.gz	AUOFJFZYNAHMRP-OTYXRUKQSA-N	-1	3	354.363	-1.292	20	30		FAEDHM
C[C@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N[C@H]1CCN([O-])C1=O	ZINC000820184547	658625913	/nfs/dbraw/zinc/62/59/13/658625913.db2.gz	AUOFJFZYNAHMRP-XPTSAGLGSA-N	-1	3	354.363	-1.292	20	30		FAEDHM
C[C@@](O)(CN1C(=O)NC2(CCCC2)C1=O)C(=O)N[C@@H]1CCN([O-])C1=O	ZINC000820184548	658625102	/nfs/dbraw/zinc/62/51/02/658625102.db2.gz	AUOFJFZYNAHMRP-YMTOWFKASA-N	-1	3	354.363	-1.292	20	30		FAEDHM
O=C(N[C@@H]1CCCN([O-])C1=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	ZINC000820476193	658627476	/nfs/dbraw/zinc/62/74/76/658627476.db2.gz	JMMRQSVOGOGFIW-CHWSQXEVSA-N	-1	3	354.407	-1.337	20	30		FAEDHM
O=C(N[C@H]1CCCN([O-])C1=O)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	ZINC000820476194	658627260	/nfs/dbraw/zinc/62/72/60/658627260.db2.gz	JMMRQSVOGOGFIW-OLZOCXBDSA-N	-1	3	354.407	-1.337	20	30		FAEDHM
O=C(N[C@@H]1CCCN([O-])C1=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	ZINC000820476195	658626855	/nfs/dbraw/zinc/62/68/55/658626855.db2.gz	JMMRQSVOGOGFIW-QWHCGFSZSA-N	-1	3	354.407	-1.337	20	30		FAEDHM
O=C(N[C@H]1CCCN([O-])C1=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1	ZINC000820476196	658627163	/nfs/dbraw/zinc/62/71/63/658627163.db2.gz	JMMRQSVOGOGFIW-STQMWFEESA-N	-1	3	354.407	-1.337	20	30		FAEDHM
O=C(CSCC(=O)N[C@H]1CCCN([O-])C1=O)N[C@@H]1CCCN(O)C1=O	ZINC000820482428	658626380	/nfs/dbraw/zinc/62/63/80/658626380.db2.gz	JUMSXOJDQUBTMJ-AOOOYVTPSA-N	-1	3	374.419	-1.288	20	30		FAEDHM
O=C(CSCC(=O)N[C@H]1CCCN(O)C1=O)N[C@@H]1CCCN([O-])C1=O	ZINC000820482428	658626369	/nfs/dbraw/zinc/62/63/69/658626369.db2.gz	JUMSXOJDQUBTMJ-AOOOYVTPSA-N	-1	3	374.419	-1.288	20	30		FAEDHM
O=C(CSCC(=O)N[C@@H]1CCCN(O)C1=O)N[C@@H]1CCCN([O-])C1=O	ZINC000820482429	658627527	/nfs/dbraw/zinc/62/75/27/658627527.db2.gz	JUMSXOJDQUBTMJ-NXEZZACHSA-N	-1	3	374.419	-1.288	20	30		FAEDHM
O=C(CSCC(=O)N[C@H]1CCCN(O)C1=O)N[C@H]1CCCN([O-])C1=O	ZINC000820482430	658627431	/nfs/dbraw/zinc/62/74/31/658627431.db2.gz	JUMSXOJDQUBTMJ-UWVGGRQHSA-N	-1	3	374.419	-1.288	20	30		FAEDHM
COC(=O)CNC(=O)COC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000821702649	658633614	/nfs/dbraw/zinc/63/36/14/658633614.db2.gz	GYATXJQROVHUED-UHFFFAOYSA-N	-1	3	369.355	-1.443	20	30		FAEDHM
Cn1cc(C#N)c(=O)n(CC(=O)NCc2cccc(-c3nn[n-]n3)c2)c1=O	ZINC000826358103	608096693	/nfs/dbraw/zinc/09/66/93/608096693.db2.gz	FADMNCSCUJUKHR-UHFFFAOYSA-N	-1	3	366.341	-1.085	20	30		FAEDHM
Cn1cc(C#N)c(=O)n(CC(=O)NCc2cccc(-c3nnn[n-]3)c2)c1=O	ZINC000826358103	608096692	/nfs/dbraw/zinc/09/66/92/608096692.db2.gz	FADMNCSCUJUKHR-UHFFFAOYSA-N	-1	3	366.341	-1.085	20	30		FAEDHM
Cn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(-c3nn[n-]n3)cc2)c1=O	ZINC000826358409	608096840	/nfs/dbraw/zinc/09/68/40/608096840.db2.gz	SFJUMEAWCDUWJY-UHFFFAOYSA-N	-1	3	366.341	-1.085	20	30		FAEDHM
Cn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(-c3nnn[n-]3)cc2)c1=O	ZINC000826358409	608096839	/nfs/dbraw/zinc/09/68/39/608096839.db2.gz	SFJUMEAWCDUWJY-UHFFFAOYSA-N	-1	3	366.341	-1.085	20	30		FAEDHM
C[C@H](CC(=O)NC[C@@H](O)C(N)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000834573603	658662479	/nfs/dbraw/zinc/66/24/79/658662479.db2.gz	LYEGQUWYQXDIKS-PSASIEDQSA-N	-1	3	354.388	-1.534	20	30		FAEDHM
C[C@H](CC(=O)NC[C@H](O)C(N)=O)/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000834573604	658662388	/nfs/dbraw/zinc/66/23/88/658662388.db2.gz	LYEGQUWYQXDIKS-SCZZXKLOSA-N	-1	3	354.388	-1.534	20	30		FAEDHM
Cn1c2ncn(CC(=O)N[C@@H]3CCCN([O-])C3=O)c2c(=O)n(C)c1=O	ZINC000848138570	658699474	/nfs/dbraw/zinc/69/94/74/658699474.db2.gz	SDVNKGXRQMRIJI-MRVPVSSYSA-N	-1	3	350.335	-2.070	20	30		FAEDHM
Cn1c2ncn(CC(=O)N[C@H]3CCCN([O-])C3=O)c2c(=O)n(C)c1=O	ZINC000848138571	658699347	/nfs/dbraw/zinc/69/93/47/658699347.db2.gz	SDVNKGXRQMRIJI-QMMMGPOBSA-N	-1	3	350.335	-2.070	20	30		FAEDHM
Cc1nc(S(=O)(=O)NCCC(=O)N[C@H]2CCCN([O-])C2=O)cn1C	ZINC000848138879	658699101	/nfs/dbraw/zinc/69/91/01/658699101.db2.gz	PYDHNAQEZLQJJJ-JTQLQIEISA-N	-1	3	359.408	-1.107	20	30		FAEDHM
Cc1nc(S(=O)(=O)NCCC(=O)N[C@@H]2CCCN([O-])C2=O)cn1C	ZINC000848138880	658699207	/nfs/dbraw/zinc/69/92/07/658699207.db2.gz	PYDHNAQEZLQJJJ-SNVBAGLBSA-N	-1	3	359.408	-1.107	20	30		FAEDHM
NC(=O)[C@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOC1	ZINC000848320610	658700021	/nfs/dbraw/zinc/70/00/21/658700021.db2.gz	XXIWPXAWCBPCNV-AWEZNQCLSA-N	-1	3	352.372	-1.514	20	30		FAEDHM
NC(=O)[C@@]1(NC(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCOC1	ZINC000848320611	658700505	/nfs/dbraw/zinc/70/05/05/658700505.db2.gz	XXIWPXAWCBPCNV-CQSZACIVSA-N	-1	3	352.372	-1.514	20	30		FAEDHM
CC1(C)COC(=O)[C@H]1[N-]S(=O)(=O)CCCS(=O)(=O)NCC#N	ZINC000848964239	658704340	/nfs/dbraw/zinc/70/43/40/658704340.db2.gz	MGYIKZXEUQAHGL-SECBINFHSA-N	-1	3	353.422	-1.310	20	30		FAEDHM
CC1(C)COC(=O)[C@@H]1[N-]S(=O)(=O)CCCS(=O)(=O)NCC#N	ZINC000848964240	658704054	/nfs/dbraw/zinc/70/40/54/658704054.db2.gz	MGYIKZXEUQAHGL-VIFPVBQESA-N	-1	3	353.422	-1.310	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)N(CCO)CCOCCO	ZINC000862248401	658744902	/nfs/dbraw/zinc/74/49/02/658744902.db2.gz	WVIXEHAHODJKIZ-UHFFFAOYSA-N	-1	3	371.415	-1.445	20	30		FAEDHM
NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000862682817	658746425	/nfs/dbraw/zinc/74/64/25/658746425.db2.gz	IOPLQFXULKCOJV-SCZZXKLOSA-N	-1	3	352.372	-1.828	20	30		FAEDHM
O=C(C/N=C1/[N-]S(=O)(=O)c2ccccc21)NN1CCS(=O)(=O)CC1	ZINC000862738248	658747120	/nfs/dbraw/zinc/74/71/20/658747120.db2.gz	ZVDVOJWNWDLIGY-UHFFFAOYSA-N	-1	3	372.428	-1.513	20	30		FAEDHM
CS(=O)(=O)NC1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)C1	ZINC000862840623	658747923	/nfs/dbraw/zinc/74/79/23/658747923.db2.gz	LRIIHYGLFPMHMN-UHFFFAOYSA-N	-1	3	372.428	-1.515	20	30		FAEDHM
COC(=O)C[C@@H](O)CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000863015770	658748464	/nfs/dbraw/zinc/74/84/64/658748464.db2.gz	KXPDAQPLTBFMNR-SECBINFHSA-N	-1	3	355.372	-1.235	20	30		FAEDHM
COC(=O)C[C@H](O)CNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000863015771	658748680	/nfs/dbraw/zinc/74/86/80/658748680.db2.gz	KXPDAQPLTBFMNR-VIFPVBQESA-N	-1	3	355.372	-1.235	20	30		FAEDHM
CNS(=O)(=O)CCCNC(=O)C/N=C1/[N-]S(=O)(=O)c2ccccc21	ZINC000863434269	658749193	/nfs/dbraw/zinc/74/91/93/658749193.db2.gz	QIMFLUKXODTOPN-UHFFFAOYSA-N	-1	3	374.444	-1.219	20	30		FAEDHM
NC(=O)C[C@H]1CN(C(=O)C/N=C2/[N-]S(=O)(=O)c3ccccc32)CCO1	ZINC000863487013	658750251	/nfs/dbraw/zinc/75/02/51/658750251.db2.gz	IEILUUFSESDJND-JTQLQIEISA-N	-1	3	366.399	-1.172	20	30		FAEDHM
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