smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	ZINC000001351207	219398423	/nfs/dbraw/zinc/39/84/23/219398423.db2.gz	HIUGBJRCJABLLG-RTDGIWMLSA-N	0	0	357.410	-0.425	40	30		FBEBRN
CS(=O)(=O)OC[C@H]1OC(C(F)(F)F)O[C@@H]1COS(C)(=O)=O	ZINC000001698542	204017273	/nfs/dbraw/zinc/01/72/73/204017273.db2.gz	JZVSZVOIBCWBCP-PHDIDXHHSA-N	0	0	358.312	-0.389	40	30		FBEBRN
CS(=O)(=O)OC[C@@H]1OC(C(F)(F)F)O[C@H]1COS(C)(=O)=O	ZINC000001698543	204017436	/nfs/dbraw/zinc/01/74/36/204017436.db2.gz	JZVSZVOIBCWBCP-WDSKDSINSA-N	0	0	358.312	-0.389	40	30		FBEBRN
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](C(=O)OC)C(C)C)N(C(C)=O)C1	ZINC000003838909	483822135	/nfs/dbraw/zinc/82/21/35/483822135.db2.gz	HSTIBZKESYKOOU-MELADBBJSA-N	0	0	368.434	-0.225	40	30	biogenic,in-vitro	FBEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)C=C(C)C)[C@@H]1C(=O)N(C)CC(N)=O	ZINC000003839117	219526263	/nfs/dbraw/zinc/52/62/63/219526263.db2.gz	OYVNRQCLQYRVMK-WFASDCNBSA-N	0	0	365.434	-0.649	40	30	biogenic,in-vitro	FBEBRN
CC(=O)OC[C@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004498292	204142110	/nfs/dbraw/zinc/14/21/10/204142110.db2.gz	SFOZKJGZNOBSHF-QMVSFRDZSA-N	0	0	364.372	-0.001	40	30	world	FBEBRN
CC(=O)OC[C@@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004498297	207022349	/nfs/dbraw/zinc/02/23/49/207022349.db2.gz	SFOZKJGZNOBSHF-PEDHHIEDSA-N	0	0	364.372	-0.001	40	30	world	FBEBRN
CC(=O)OC[C@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004498304	204142167	/nfs/dbraw/zinc/14/21/67/204142167.db2.gz	SFOZKJGZNOBSHF-DGTMBMJNSA-N	0	0	364.372	-0.001	40	30		FBEBRN
CC(=O)OC[C@@H]1O[C@@H](S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004501340	207022058	/nfs/dbraw/zinc/02/20/58/207022058.db2.gz	SFOZKJGZNOBSHF-NDKCEZKHSA-N	0	0	364.372	-0.001	40	30		FBEBRN
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000004824406	204166810	/nfs/dbraw/zinc/16/68/10/204166810.db2.gz	VGLVPHRWFSFJJL-FMRNTLLBSA-N	0	0	370.163	-0.741	40	30		FBEBRN
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000004824408	204166592	/nfs/dbraw/zinc/16/65/92/204166592.db2.gz	VGLVPHRWFSFJJL-VBKWPLKRSA-N	0	0	370.163	-0.741	40	30		FBEBRN
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000004824410	207052928	/nfs/dbraw/zinc/05/29/28/207052928.db2.gz	VGLVPHRWFSFJJL-QNQPIPONSA-N	0	0	370.163	-0.741	40	30		FBEBRN
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000004824411	483833513	/nfs/dbraw/zinc/83/35/13/483833513.db2.gz	VGLVPHRWFSFJJL-HIFLKKFUSA-N	0	0	370.163	-0.741	40	30		FBEBRN
C=CCNC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000004907886	483412664	/nfs/dbraw/zinc/41/26/64/483412664.db2.gz	CIFBZSLFKJXUFZ-UHFFFAOYSA-N	0	0	353.400	-0.052	40	30		FBEBRN
C=CCOC[C@@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004911538	483553265	/nfs/dbraw/zinc/55/32/65/483553265.db2.gz	HJAXAQOULAVSCV-LBPRGKRZSA-N	0	0	363.418	-0.023	40	30		FBEBRN
C=CCOC[C@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004911543	483553415	/nfs/dbraw/zinc/55/34/15/483553415.db2.gz	HJAXAQOULAVSCV-GFCCVEGCSA-N	0	0	363.418	-0.023	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	ZINC000005000465	219637374	/nfs/dbraw/zinc/63/73/74/219637374.db2.gz	HIUGBJRCJABLLG-ZXOCMBNGSA-N	0	0	357.410	-0.425	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000005000466	484154546	/nfs/dbraw/zinc/15/45/46/484154546.db2.gz	WVTUBGIYZMMVHP-CYLBJCKXSA-N	0	0	371.437	-0.035	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000005000467	484154124	/nfs/dbraw/zinc/15/41/24/484154124.db2.gz	WVTUBGIYZMMVHP-QVTQBDIJSA-N	0	0	371.437	-0.035	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	ZINC000005000478	484105043	/nfs/dbraw/zinc/10/50/43/484105043.db2.gz	BYBLEQZYGDIMLU-QXUJUKQOSA-N	0	0	371.437	-0.035	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	ZINC000005000479	484153650	/nfs/dbraw/zinc/15/36/50/484153650.db2.gz	BYBLEQZYGDIMLU-PULXTJHUSA-N	0	0	371.437	-0.035	40	30		FBEBRN
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncncc12	ZINC000005063083	483889334	/nfs/dbraw/zinc/88/93/34/483889334.db2.gz	TWXQLWZBCDLPBQ-HAYRHPOISA-N	0	0	355.148	-0.323	40	30		FBEBRN
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncncc12	ZINC000005063084	483889382	/nfs/dbraw/zinc/88/93/82/483889382.db2.gz	TWXQLWZBCDLPBQ-FNOROQBZSA-N	0	0	355.148	-0.323	40	30		FBEBRN
N#Cc1c(Br)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncncc12	ZINC000005063085	483889320	/nfs/dbraw/zinc/88/93/20/483889320.db2.gz	TWXQLWZBCDLPBQ-NHRVJRKFSA-N	0	0	355.148	-0.323	40	30		FBEBRN
N#Cc1c(Br)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncncc12	ZINC000005063086	210596634	/nfs/dbraw/zinc/59/66/34/210596634.db2.gz	TWXQLWZBCDLPBQ-KIKITERTSA-N	0	0	355.148	-0.323	40	30		FBEBRN
CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(C#N)(C#N)[C@@H]1OC(C)=O	ZINC000005222095	483414518	/nfs/dbraw/zinc/41/45/18/483414518.db2.gz	KLEUJFZFOTXPJK-XJFOESAGSA-N	0	0	354.315	-0.182	40	30		FBEBRN
CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@@H]1OC(C)=O	ZINC000005222110	485314315	/nfs/dbraw/zinc/31/43/15/485314315.db2.gz	KLEUJFZFOTXPJK-AAVRWANBSA-N	0	0	354.315	-0.182	40	30		FBEBRN
O=[N+]([O-])c1c[nH]c(C=NN2CCN(N=Cc3nc([N+](=O)[O-])c[nH]3)CC2)n1	ZINC000005386009	207098246	/nfs/dbraw/zinc/09/82/46/207098246.db2.gz	XBGGOBVVCUMPSN-KNBRTIFXSA-N	0	0	362.310	-0.065	40	30		FBEBRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	ZINC000005537137	484151576	/nfs/dbraw/zinc/15/15/76/484151576.db2.gz	QWACLMFLANEADU-JARUQAPTSA-N	0	0	352.412	-0.060	40	30		FBEBRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCC2	ZINC000005537139	484151099	/nfs/dbraw/zinc/15/10/99/484151099.db2.gz	QWACLMFLANEADU-NJVJYBDUSA-N	0	0	352.412	-0.060	40	30		FBEBRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000005537144	483416000	/nfs/dbraw/zinc/41/60/00/483416000.db2.gz	QWACLMFLANEADU-QRTUWBSPSA-N	0	0	352.412	-0.060	40	30		FBEBRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCC2	ZINC000005537146	204213477	/nfs/dbraw/zinc/21/34/77/204213477.db2.gz	QWACLMFLANEADU-VYDRJRHOSA-N	0	0	352.412	-0.060	40	30		FBEBRN
CC(=O)C(=Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)C(C)=O	ZINC000005552124	204215040	/nfs/dbraw/zinc/21/50/40/204215040.db2.gz	MASPDENSIPNXJB-TZNCUMHOSA-N	0	0	366.366	-0.573	40	30		FBEBRN
CC(=O)C(=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)C(C)=O	ZINC000005552126	204214691	/nfs/dbraw/zinc/21/46/91/204214691.db2.gz	MASPDENSIPNXJB-YYWYGQEZSA-N	0	0	366.366	-0.573	40	30		FBEBRN
CC(=O)C(=Cc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(C)=O	ZINC000005552128	483416017	/nfs/dbraw/zinc/41/60/17/483416017.db2.gz	MASPDENSIPNXJB-PNKHAZJDSA-N	0	0	366.366	-0.573	40	30		FBEBRN
CC(=O)C(=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(C)=O	ZINC000005552129	204214176	/nfs/dbraw/zinc/21/41/76/204214176.db2.gz	MASPDENSIPNXJB-OBVSXPTNSA-N	0	0	366.366	-0.573	40	30		FBEBRN
CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1C	ZINC000006173788	485084911	/nfs/dbraw/zinc/08/49/11/485084911.db2.gz	FWUIHIXXJRRGHH-UHFFFAOYSA-N	0	0	368.396	-0.037	40	30		FBEBRN
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)Nc2ccc(C)cc2)[C@@H](O)[C@H]1O	ZINC000008643600	219865545	/nfs/dbraw/zinc/86/55/45/219865545.db2.gz	RBKRJJUACDMQMN-HDEZJCGLSA-N	0	0	361.398	-0.255	40	30	biogenic,in-vitro	FBEBRN
O=C1Nc2ccccc2/C1=N\NC(=S)NC=C1C(=O)[N-]C(=O)NC1=O	ZINC000008665294	483428013	/nfs/dbraw/zinc/42/80/13/483428013.db2.gz	BJKWMMUMGVWSJN-UHFFFAOYSA-N	0	0	358.339	-0.943	40	30		FBEBRN
NC(=S)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCOCC1	ZINC000008694657	527107121	/nfs/dbraw/zinc/10/71/21/527107121.db2.gz	UHAHFWJJFUXADF-GZTJUZNOSA-N	0	0	371.444	-0.753	40	30		FBEBRN
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCOCC3)[C@H]2O)c1	ZINC000012484144	483669655	/nfs/dbraw/zinc/66/96/55/483669655.db2.gz	FZYPSVJREUUXHL-OVYGPGRDSA-N	0	0	374.397	-0.135	40	30	biogenic,in-vitro	FBEBRN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N(C)CCc2ccccn2)[C@H]1O	ZINC000012490002	220001144	/nfs/dbraw/zinc/00/11/44/220001144.db2.gz	YOMHJHIFLMQZPD-OVYGPGRDSA-N	0	0	362.430	-0.106	40	30	biogenic,in-vitro	FBEBRN
COc1cc(CN=Nc2nncn2N)ccc1OCc1c(C)no[n+]1[O-]	ZINC000012562222	484795953	/nfs/dbraw/zinc/79/59/53/484795953.db2.gz	AORSYQZJVXHKOP-OMCISZLKSA-N	0	0	360.334	-0.045	40	30		FBEBRN
C#CCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O	ZINC000012603765	483827303	/nfs/dbraw/zinc/82/73/03/483827303.db2.gz	AESDNZAHIYIEPS-LQKXBSAESA-N	0	0	350.346	-0.816	40	30	biogenic,in-vitro	FBEBRN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@]23O)C1=O	ZINC000013827719	291022436	/nfs/dbraw/zinc/02/24/36/291022436.db2.gz	QGVLYPPODPLXMB-FTJQMXFASA-N	0	0	364.438	-0.070	40	30	biogenic,in-vitro	FBEBRN
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)CN21	ZINC000015708400	206316071	/nfs/dbraw/zinc/31/60/71/206316071.db2.gz	OYVJQJAUEPALFV-MJBXVCDLSA-N	0	0	358.398	-0.520	40	30	biogenic,in-vitro	FBEBRN
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN21	ZINC000015708406	220161898	/nfs/dbraw/zinc/16/18/98/220161898.db2.gz	ZQTGCBGKONZSMI-BBWFWOEESA-N	0	0	368.437	-0.113	40	30	biogenic,in-vitro	FBEBRN
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NC3CC3)CN21	ZINC000015708458	518273759	/nfs/dbraw/zinc/27/37/59/518273759.db2.gz	VEPCYYDOWRSOJK-MJBXVCDLSA-N	0	0	363.487	-0.916	40	30	biogenic,in-vitro	FBEBRN
O=[N+]([O-])c1c[nH]c(C=NN2CCN(N=Cc3nc([N+](=O)[O-])c[nH]3)CC2)n1	ZINC000017107973	220205010	/nfs/dbraw/zinc/20/50/10/220205010.db2.gz	XBGGOBVVCUMPSN-OPCYYNASSA-N	0	0	362.310	-0.065	40	30		FBEBRN
O=[N+]([O-])c1c[nH]c(C=NN2CCN(N=Cc3nc([N+](=O)[O-])c[nH]3)CC2)n1	ZINC000017107975	211179163	/nfs/dbraw/zinc/17/91/63/211179163.db2.gz	XBGGOBVVCUMPSN-IAGONARPSA-N	0	0	362.310	-0.065	40	30		FBEBRN
Cc1ccc(S(=O)(=O)N=C2NCN(N3CCN(C)CC3)CN2)cc1	ZINC000019171314	483516131	/nfs/dbraw/zinc/51/61/31/483516131.db2.gz	JJCARDQLPWPAFE-UHFFFAOYSA-N	0	0	352.464	-0.388	40	30		FBEBRN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(=O)OC)CC2)[C@H]1O	ZINC000020463626	220327571	/nfs/dbraw/zinc/32/75/71/220327571.db2.gz	MHPRHYWILLZVFW-AQDIXCGQSA-N	0	0	369.418	-0.790	40	30	biogenic,in-vitro	FBEBRN
C=CCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000022228130	263385847	/nfs/dbraw/zinc/38/58/47/263385847.db2.gz	YGHVKDRGZOEQSM-UHFFFAOYSA-N	0	0	367.427	-0.374	40	30		FBEBRN
Cn1c(N)c(C=[NH+][N-]c2nn3cnnc3c3ccccc23)c(=O)n(C)c1=O	ZINC000033386644	483897019	/nfs/dbraw/zinc/89/70/19/483897019.db2.gz	UVSWWFMKIMSKTF-WSVATBPTSA-N	0	0	365.357	-0.297	40	30		FBEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)CO)CN2)cc1OC	ZINC000040387001	208249166	/nfs/dbraw/zinc/24/91/66/208249166.db2.gz	VXYVRJHKVRGIGZ-UHFFFAOYSA-N	0	0	372.447	-0.071	40	30		FBEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C[C@H](C)O)CN2)cc1OC	ZINC000040387067	212023754	/nfs/dbraw/zinc/02/37/54/212023754.db2.gz	MVWRGMGWXPLURG-JTQLQIEISA-N	0	0	358.420	-0.461	40	30		FBEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C[C@@H](C)O)CN2)cc1OC	ZINC000040387069	205067768	/nfs/dbraw/zinc/06/77/68/205067768.db2.gz	MVWRGMGWXPLURG-SNVBAGLBSA-N	0	0	358.420	-0.461	40	30		FBEBRN
O=S(=O)(N=C1NCN(CCCO)CN1)c1cccc2nsnc21	ZINC000040387422	483605840	/nfs/dbraw/zinc/60/58/40/483605840.db2.gz	BOOPCIOKYLDVJM-UHFFFAOYSA-N	0	0	356.433	-0.472	40	30		FBEBRN
COCCN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387432	208249278	/nfs/dbraw/zinc/24/92/78/208249278.db2.gz	CRROPICAUOMDKL-UHFFFAOYSA-N	0	0	356.433	-0.208	40	30		FBEBRN
CC(C)(CO)N1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387436	208248961	/nfs/dbraw/zinc/24/89/61/208248961.db2.gz	CILNLAJPBWNKAV-UHFFFAOYSA-N	0	0	370.460	-0.083	40	30		FBEBRN
CN(C)CCN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387442	483605455	/nfs/dbraw/zinc/60/54/55/483605455.db2.gz	ZGLUTSBQOZXSHX-UHFFFAOYSA-N	0	0	369.476	-0.293	40	30		FBEBRN
C[C@H](O)CN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387490	211742897	/nfs/dbraw/zinc/74/28/97/211742897.db2.gz	ZOQRQBDXRJTVKI-QMMMGPOBSA-N	0	0	356.433	-0.473	40	30		FBEBRN
C[C@@H](O)CN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387492	205068308	/nfs/dbraw/zinc/06/83/08/205068308.db2.gz	ZOQRQBDXRJTVKI-MRVPVSSYSA-N	0	0	356.433	-0.473	40	30		FBEBRN
C[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)[C@H](O)[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]1[C@H]2O	ZINC000049034160	221017672	/nfs/dbraw/zinc/01/76/72/221017672.db2.gz	YDFWBQALFJSIRX-LYGXSPTJSA-N	0	0	364.394	-0.383	40	30	biogenic,in-vitro	FBEBRN
C[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)[C@H](O)[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@@H]1[C@H]2O	ZINC000049600290	221026522	/nfs/dbraw/zinc/02/65/22/221026522.db2.gz	YDFWBQALFJSIRX-XOZVDDKNSA-N	0	0	364.394	-0.383	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	ZINC000049601568	206087845	/nfs/dbraw/zinc/08/78/45/206087845.db2.gz	UNLDGAKKIPYPKG-UWGUFZPDSA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	ZINC000049601569	221025950	/nfs/dbraw/zinc/02/59/50/221025950.db2.gz	UNLDGAKKIPYPKG-RDEONCLASA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	ZINC000049601571	206088768	/nfs/dbraw/zinc/08/87/68/206088768.db2.gz	UNLDGAKKIPYPKG-OEODGGQDSA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)ccc2O1	ZINC000049601572	221026471	/nfs/dbraw/zinc/02/64/71/221026471.db2.gz	UNLDGAKKIPYPKG-SVMIPSPUSA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@@H]12)[C@@]43C	ZINC000067912700	483521199	/nfs/dbraw/zinc/52/11/99/483521199.db2.gz	KBBRVTNGCNCUCX-OUVPPKOASA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@]31C	ZINC000067912703	221304094	/nfs/dbraw/zinc/30/40/94/221304094.db2.gz	KBBRVTNGCNCUCX-OYMVEUOTSA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@]2(C)[C@@H]3[C@H](O)[C@H](O)[C@H](C)[C@@H]4C(=O)O[C@H]([C@H](O)[C@@H]12)[C@@]43C	ZINC000067912704	483522152	/nfs/dbraw/zinc/52/21/52/483522152.db2.gz	KBBRVTNGCNCUCX-OGGFYFNUSA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	ZINC000067912706	483521181	/nfs/dbraw/zinc/52/11/81/483521181.db2.gz	KBBRVTNGCNCUCX-NSENOGSDSA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@]2(C)[C@H]3[C@H](O)[C@H](O)[C@H](C)[C@H]4C(=O)O[C@H]([C@H](O)[C@@H]12)[C@@]43C	ZINC000067912709	221304116	/nfs/dbraw/zinc/30/41/16/221304116.db2.gz	YEMMVDQCVABATJ-NCNYHPFESA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2[C@]31C	ZINC000067912711	208188836	/nfs/dbraw/zinc/18/88/36/208188836.db2.gz	YEMMVDQCVABATJ-XDHADYGNSA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@]31C	ZINC000067912714	211686583	/nfs/dbraw/zinc/68/65/83/211686583.db2.gz	YEMMVDQCVABATJ-WDPHVUBFSA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2[C@]31C	ZINC000067912716	221304135	/nfs/dbraw/zinc/30/41/35/221304135.db2.gz	YEMMVDQCVABATJ-NIUZJZLUSA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCC#N	ZINC000069593156	571156311	/nfs/dbraw/zinc/15/63/11/571156311.db2.gz	BCLCJVSZMBGNSO-ZHCJQAHYSA-N	0	0	350.371	-0.305	40	30		FBEBRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1OCC#N	ZINC000069593162	571156275	/nfs/dbraw/zinc/15/62/75/571156275.db2.gz	BCLCJVSZMBGNSO-FIDHJVLJSA-N	0	0	350.371	-0.305	40	30		FBEBRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1OCC#N	ZINC000069593168	571156236	/nfs/dbraw/zinc/15/62/36/571156236.db2.gz	BCLCJVSZMBGNSO-BPKGMFCQSA-N	0	0	350.371	-0.305	40	30		FBEBRN
CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1OCC#N	ZINC000069593171	205417661	/nfs/dbraw/zinc/41/76/61/205417661.db2.gz	BCLCJVSZMBGNSO-ZOFXXKQRSA-N	0	0	350.371	-0.305	40	30		FBEBRN
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@H]3[C@H]4C(C)(C)[C@@]4(O)[C@H](O)[C@H](C)[C@@]23O)C1=O	ZINC000071789710	208782216	/nfs/dbraw/zinc/78/22/16/208782216.db2.gz	QGVLYPPODPLXMB-MSGVHVJUSA-N	0	0	364.438	-0.070	40	30	in-vitro	FBEBRN
O=C1c2ccccc2C(=O)N1CC1S(=O)(=O)OCCOS1(=O)=O	ZINC000073330609	263424145	/nfs/dbraw/zinc/42/41/45/263424145.db2.gz	NMKBJGVPAPIQEU-UHFFFAOYSA-N	0	0	361.353	-0.685	40	30		FBEBRN
CCOC(=O)C1(Br)S(=O)(=O)OCCOS1(=O)=O	ZINC000073354791	263424454	/nfs/dbraw/zinc/42/44/54/263424454.db2.gz	SAMNWECPRPOIAL-UHFFFAOYSA-N	0	0	353.168	-0.695	40	30		FBEBRN
C#CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	ZINC000097945852	484409983	/nfs/dbraw/zinc/40/99/83/484409983.db2.gz	GRIZGOGILWMGRU-UHFFFAOYSA-N	0	0	357.359	-0.317	40	30		FBEBRN
COC(=O)C1=C(O)C(C(=O)OC)=C2C(C(=O)OC)=C(O)C(C(=O)OC)=C12	ZINC000104230081	483838934	/nfs/dbraw/zinc/83/89/34/483838934.db2.gz	QAZLKCUHFKTPTH-SSDOTTSWSA-N	0	0	366.278	-0.704	40	30		FBEBRN
COC(=O)C1=C(O)C(C(=O)OC)=C2C(C(=O)OC)=C(O)C(C(=O)OC)=C12	ZINC000104230085	483838957	/nfs/dbraw/zinc/83/89/57/483838957.db2.gz	QAZLKCUHFKTPTH-ZETCQYMHSA-N	0	0	366.278	-0.704	40	30		FBEBRN
CCOC(=O)C(C(C)=O)=C(N)c1nc(C)c(C(=O)OCC)c(C(N)=O)n1	ZINC000104231333	209259587	/nfs/dbraw/zinc/25/95/87/209259587.db2.gz	HADNGVJQQANYAP-KHPPLWFESA-N	0	0	364.358	-0.117	40	30		FBEBRN
CCOC(=O)C(C(C)=O)=C(N)c1nc(C)c(C(=O)OCC)c(C(N)=O)n1	ZINC000104231339	222353181	/nfs/dbraw/zinc/35/31/81/222353181.db2.gz	HADNGVJQQANYAP-ZHACJKMWSA-N	0	0	364.358	-0.117	40	30		FBEBRN
CS(=O)(=O)OC[C@H]1OC(C(F)(F)F)O[C@H]1COS(C)(=O)=O	ZINC000104394307	222357844	/nfs/dbraw/zinc/35/78/44/222357844.db2.gz	JZVSZVOIBCWBCP-MEKDEQNOSA-N	0	0	358.312	-0.389	40	30		FBEBRN
CC(=O)OC[C@@H]1O[C@H](S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000108476273	484536235	/nfs/dbraw/zinc/53/62/35/484536235.db2.gz	SFOZKJGZNOBSHF-RYMFRWLXSA-N	0	0	364.372	-0.001	40	30	in-vitro	FBEBRN
CC(=O)OC[C@@H]1O[C@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000146792995	484409955	/nfs/dbraw/zinc/40/99/55/484409955.db2.gz	SFOZKJGZNOBSHF-MEBFFEOJSA-N	0	0	364.372	-0.001	40	30	in-vitro	FBEBRN
CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C1	ZINC000196170965	484411014	/nfs/dbraw/zinc/41/10/14/484411014.db2.gz	QEFAZXPWLQHESA-RKDXNWHRSA-N	0	0	359.422	-0.073	40	30		FBEBRN
CCOC(=O)[C@@H]1C[C@@H](C)CCN1C(=O)[C@@H]([NH3+])CCCNC(N)=N[N+](=O)[O-]	ZINC000205290659	206335476	/nfs/dbraw/zinc/33/54/76/206335476.db2.gz	FQJRPNXNFXYTHZ-SRVKXCTJSA-N	0	0	372.426	-0.620	40	30		FBEBRN
COCc1cn(C[C@H]2C[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H](O)[C@@H]2O)nn1	ZINC000225499577	206482327	/nfs/dbraw/zinc/48/23/27/206482327.db2.gz	KAFUSGAFIYGPKO-DZUCGIPZSA-N	0	0	371.397	-0.164	40	30	biogenic,in-vitro	FBEBRN
NN=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21	ZINC000225747087	527268837	/nfs/dbraw/zinc/26/88/37/527268837.db2.gz	BLDLHXUEQNTBRC-UHFFFAOYSA-N	0	0	352.397	-0.327	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000231681044	484353374	/nfs/dbraw/zinc/35/33/74/484353374.db2.gz	BYBLEQZYGDIMLU-HQNIOCCESA-N	0	0	371.437	-0.035	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000231681052	484352577	/nfs/dbraw/zinc/35/25/77/484352577.db2.gz	BYBLEQZYGDIMLU-DYFWIGMVSA-N	0	0	371.437	-0.035	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	ZINC000245227141	518266142	/nfs/dbraw/zinc/26/61/42/518266142.db2.gz	BYBLEQZYGDIMLU-UIHAGOHPSA-N	0	0	371.437	-0.035	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000245227231	518265634	/nfs/dbraw/zinc/26/56/34/518265634.db2.gz	HIUGBJRCJABLLG-FACIQBDNSA-N	0	0	357.410	-0.425	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	ZINC000245227232	518266125	/nfs/dbraw/zinc/26/61/25/518266125.db2.gz	HIUGBJRCJABLLG-FSIPBHDLSA-N	0	0	357.410	-0.425	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245227859	518265788	/nfs/dbraw/zinc/26/57/88/518265788.db2.gz	WVTUBGIYZMMVHP-HYUNPYRHSA-N	0	0	371.437	-0.035	40	30		FBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245227860	518265662	/nfs/dbraw/zinc/26/56/62/518265662.db2.gz	WVTUBGIYZMMVHP-OJOVYZNWSA-N	0	0	371.437	-0.035	40	30		FBEBRN
CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(C#N)(C#N)[C@H]1OC(C)=O	ZINC000247839836	483823839	/nfs/dbraw/zinc/82/38/39/483823839.db2.gz	KLEUJFZFOTXPJK-YIYPIFLZSA-N	0	0	354.315	-0.182	40	30		FBEBRN
CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(C#N)(C#N)[C@H]1OC(C)=O	ZINC000247839838	483823438	/nfs/dbraw/zinc/82/34/38/483823438.db2.gz	KLEUJFZFOTXPJK-ZOBORPQBSA-N	0	0	354.315	-0.182	40	30		FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2[C@@]13C	ZINC000252516940	518667316	/nfs/dbraw/zinc/66/73/16/518667316.db2.gz	YEMMVDQCVABATJ-BLSBHQRASA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2[C@]31C	ZINC000252516941	518666907	/nfs/dbraw/zinc/66/69/07/518666907.db2.gz	YEMMVDQCVABATJ-CDRDCWMZSA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@]31C	ZINC000252516942	518666801	/nfs/dbraw/zinc/66/68/01/518666801.db2.gz	YEMMVDQCVABATJ-IGSFJNSESA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
C=C1C[C@H](O)[C@@H](O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@H](O)[C@H]2[C@@]13C	ZINC000252516943	518667195	/nfs/dbraw/zinc/66/71/95/518667195.db2.gz	YEMMVDQCVABATJ-TTZBFXFLSA-N	0	0	368.426	-0.799	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@@]13C	ZINC000253388728	520852998	/nfs/dbraw/zinc/85/29/98/520852998.db2.gz	KBBRVTNGCNCUCX-DBJZYPCESA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2[C@@]13C	ZINC000253388729	520852188	/nfs/dbraw/zinc/85/21/88/520852188.db2.gz	KBBRVTNGCNCUCX-OEZUNDTLSA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@H]2[C@]31C	ZINC000253388730	520851845	/nfs/dbraw/zinc/85/18/45/520851845.db2.gz	KBBRVTNGCNCUCX-PQKKUOAJSA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
CC1CC(=O)C(=O)[C@@]2(C)[C@@H]1[C@@H](O)[C@H]1OC(=O)[C@@H]3[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2[C@]31C	ZINC000253388731	520852959	/nfs/dbraw/zinc/85/29/59/520852959.db2.gz	KBBRVTNGCNCUCX-QHAOAFGTSA-N	0	0	366.410	-0.591	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	ZINC000253532317	518646123	/nfs/dbraw/zinc/64/61/23/518646123.db2.gz	UNLDGAKKIPYPKG-HUZOTTPUSA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	ZINC000253532318	518645412	/nfs/dbraw/zinc/64/54/12/518645412.db2.gz	UNLDGAKKIPYPKG-PURPPNFBSA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	ZINC000253532319	518645221	/nfs/dbraw/zinc/64/52/21/518645221.db2.gz	UNLDGAKKIPYPKG-USYDEQQFSA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
C=C(C)[C@H]1Cc2cc(C(=O)O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)ccc2O1	ZINC000253532320	518646905	/nfs/dbraw/zinc/64/69/05/518646905.db2.gz	UNLDGAKKIPYPKG-VMLUTVHQSA-N	0	0	366.366	-0.477	40	30	biogenic,in-vitro	FBEBRN
N=C(NN=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1)c1nonc1N	ZINC000254618916	570626161	/nfs/dbraw/zinc/62/61/61/570626161.db2.gz	UTVSFEVLDVITQD-UHFFFAOYSA-N	0	0	374.386	-0.171	40	30		FBEBRN
C#CCOCCOCCOCCOCCOCCOCCOCCO	ZINC000258836919	484789785	/nfs/dbraw/zinc/78/97/85/484789785.db2.gz	QIJKIPMHDKPKLA-UHFFFAOYSA-N	0	0	364.435	-0.272	40	30		FBEBRN
CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)NCCN1C(=O)CCC1=O	ZINC000330770334	483945173	/nfs/dbraw/zinc/94/51/73/483945173.db2.gz	AYHKLVQTADCHGS-GFCCVEGCSA-N	0	0	374.463	-0.157	40	30		FBEBRN
CS(=O)(=O)NCC[C@@H]1CCCCN1C(=O)NCCN1C(=O)CCC1=O	ZINC000330770335	483946101	/nfs/dbraw/zinc/94/61/01/483946101.db2.gz	AYHKLVQTADCHGS-LBPRGKRZSA-N	0	0	374.463	-0.157	40	30		FBEBRN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCN1CCOCC1	ZINC000408709248	483422484	/nfs/dbraw/zinc/42/24/84/483422484.db2.gz	QSRVDTQGKAEQOP-UHFFFAOYSA-N	0	0	360.414	-0.011	40	30		FBEBRN
CC(=O)/C=C/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000514287961	483887349	/nfs/dbraw/zinc/88/73/49/483887349.db2.gz	QVRKJAULZGGREE-QWSUBRLRSA-N	0	0	366.366	-0.271	40	30	biogenic,in-vitro	FBEBRN
COCCNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	ZINC000575405099	484528761	/nfs/dbraw/zinc/52/87/61/484528761.db2.gz	QFOSOBSSTJFQQL-INIZCTEOSA-N	0	0	372.425	-0.154	40	30		FBEBRN
COCCNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	ZINC000575405105	484528777	/nfs/dbraw/zinc/52/87/77/484528777.db2.gz	QFOSOBSSTJFQQL-MRXNPFEDSA-N	0	0	372.425	-0.154	40	30		FBEBRN
CN(C)N([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	ZINC000575421252	484540513	/nfs/dbraw/zinc/54/05/13/484540513.db2.gz	HNOPUDYOVJVDOH-CHWSQXEVSA-N	0	0	359.429	-0.817	40	30		FBEBRN
CN(C)N([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	ZINC000575421256	484540335	/nfs/dbraw/zinc/54/03/35/484540335.db2.gz	HNOPUDYOVJVDOH-OLZOCXBDSA-N	0	0	359.429	-0.817	40	30		FBEBRN
CN(C)N([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cccc(C#N)c1	ZINC000575421257	484540159	/nfs/dbraw/zinc/54/01/59/484540159.db2.gz	HNOPUDYOVJVDOH-QWHCGFSZSA-N	0	0	359.429	-0.817	40	30		FBEBRN
CN(C)N([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cccc(C#N)c1	ZINC000575421258	484540837	/nfs/dbraw/zinc/54/08/37/484540837.db2.gz	HNOPUDYOVJVDOH-STQMWFEESA-N	0	0	359.429	-0.817	40	30		FBEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575425284	484543884	/nfs/dbraw/zinc/54/38/84/484543884.db2.gz	XSHQPBRYWJLOQP-CHWSQXEVSA-N	0	0	374.440	-0.911	40	30		FBEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)c1	ZINC000575425287	484544121	/nfs/dbraw/zinc/54/41/21/484544121.db2.gz	XSHQPBRYWJLOQP-OLZOCXBDSA-N	0	0	374.440	-0.911	40	30		FBEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575425288	484543799	/nfs/dbraw/zinc/54/37/99/484543799.db2.gz	XSHQPBRYWJLOQP-QWHCGFSZSA-N	0	0	374.440	-0.911	40	30		FBEBRN
N#Cc1cccc(S(=O)(=O)N(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)c1	ZINC000575425289	484543312	/nfs/dbraw/zinc/54/33/12/484543312.db2.gz	XSHQPBRYWJLOQP-STQMWFEESA-N	0	0	374.440	-0.911	40	30		FBEBRN