smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)Nc1c(/C=N/O)cc(C(=O)[O-])cc1NC(N)=[NH2+]	ZINC000014944671	181976370	/nfs/dbraw/zinc/97/63/70/181976370.db2.gz	LUPXAHRVBCUICH-YIXHJXPBSA-N	0	0	315.311	-0.130	1	30		DBEFRN
Cc1c(C#N)c(N)n([C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	ZINC000017260923	182081165	/nfs/dbraw/zinc/08/11/65/182081165.db2.gz	NKPMWJMPNXTMQG-WYFGTUCQSA-N	0	0	322.346	-0.537	1	30		DBEFRN
C=CCSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000017300964	182081546	/nfs/dbraw/zinc/08/15/46/182081546.db2.gz	MESFUVRJGABYOW-SQFXPHBZSA-N	0	0	324.362	-0.284	1	30		DBEFRN
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(C#Cc3ccccc3)cn21	ZINC000058563706	184122481	/nfs/dbraw/zinc/12/24/81/184122481.db2.gz	MYCQSFHHCYIHIO-KBXIAJHMSA-N	0	0	300.314	-0.415	1	30		DBEFRN
O=C(Nc1ccccc1)ON=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000033375438	527395397	/nfs/dbraw/zinc/39/53/97/527395397.db2.gz	GPIOBIZYEXDBSE-FDLRYBLVSA-N	0	0	312.278	-0.978	1	30		DBEFRN
CCO/N=C\[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@H]1O	ZINC000253695281	581098608	/nfs/dbraw/zinc/09/86/08/581098608.db2.gz	DQTJYKUUNJPXRM-ANWQSGBJSA-N	0	0	308.298	-0.950	1	30		DBEFRN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(NC)c12	ZINC000103253261	185440977	/nfs/dbraw/zinc/44/09/77/185440977.db2.gz	LIGVYAMRKAIPPI-IDTAVKCVSA-N	0	0	304.306	-0.934	1	30		DBEFRN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(OC)c12	ZINC000103252028	185441040	/nfs/dbraw/zinc/44/10/40/185441040.db2.gz	KTJFLNFYJMEEEZ-IDTAVKCVSA-N	0	0	305.290	-0.967	1	30		DBEFRN
Cc1c(C#N)c(NCCO)nc2nc(NCCO)nc(N)c12	ZINC000073163329	191286591	/nfs/dbraw/zinc/28/65/91/191286591.db2.gz	FPWNNWBZEMXQNZ-UHFFFAOYSA-N	0	0	303.326	-0.405	1	30		DBEFRN
C#CCSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000003832339	181047609	/nfs/dbraw/zinc/04/76/09/181047609.db2.gz	XBXUKPOCALYIGN-QYVSTXNMSA-N	0	0	321.362	-0.606	1	30		DBEFRN
CC[C@H](C)O[C@@H]1C=C(C(=O)[O-])C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000004134495	181077597	/nfs/dbraw/zinc/07/75/97/181077597.db2.gz	BKSBSWKRQZCHQR-CWPPHPDTSA-N	0	0	312.370	-0.269	1	30		DBEFRN
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)O[C@@H]2[C@]41C	ZINC000014655816	181964051	/nfs/dbraw/zinc/96/40/51/181964051.db2.gz	RYEFFICCPKWYML-NVFIXYRCSA-N	0	0	310.302	-0.867	1	30	in-vitro	DBEFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#N)c2c1[nH]cnc2=NO	ZINC000038882811	183011882	/nfs/dbraw/zinc/01/18/82/183011882.db2.gz	FYALEAVVCHBVQN-NHULRPGXSA-N	0	0	321.293	-0.894	1	30		DBEFRN
Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NO)cc1	ZINC000040954891	183151270	/nfs/dbraw/zinc/15/12/70/183151270.db2.gz	YESMHTZZRUQNPZ-KOLCDFICSA-N	0	0	300.336	-0.376	1	30		DBEFRN
O=C1c2cccc(C#CCO)c2C(=O)N1[C@@H]1CCC(=O)NC1=O	ZINC000045385382	183503401	/nfs/dbraw/zinc/50/34/01/183503401.db2.gz	PDVQCRGWUAGFKJ-LLVKDONJSA-N	0	0	312.281	-0.568	1	30		DBEFRN
CC#CSC[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049792587	183758952	/nfs/dbraw/zinc/75/89/52/183758952.db2.gz	BVZRFAXRAGNGMS-HMMKDHSLSA-N	0	0	321.362	-0.258	1	30		DBEFRN
CCO/N=C\[C@@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000028635963	581098639	/nfs/dbraw/zinc/09/86/39/581098639.db2.gz	DQTJYKUUNJPXRM-YWZWPBOOSA-N	0	0	308.298	-0.950	1	30		DBEFRN
C#CCn1c(=O)ccn(/C(=C\C(=O)OCC)C(=O)OCC)c1=O	ZINC000005851441	181289765	/nfs/dbraw/zinc/28/97/65/181289765.db2.gz	ZBTXGWUFKXPJEY-KHPPLWFESA-N	0	0	320.301	-0.390	1	30		DBEFRN
NC(N)=NS(=O)(=O)c1ccc(NN=C2CCOC2=O)cc1	ZINC000006535862	181351318	/nfs/dbraw/zinc/35/13/18/181351318.db2.gz	LOLNFYQUHDUQSL-DHDCSXOGSA-N	0	0	311.323	-0.637	1	30		DBEFRN
COc1ccc(C#Cc2nc(C(N)=O)nn2COCCO)cc1	ZINC000040976435	183153915	/nfs/dbraw/zinc/15/39/15/183153915.db2.gz	IVPBNCYRWBHCKK-UHFFFAOYSA-N	0	0	316.317	-0.248	1	30		DBEFRN
C[C@@H]1C(=O)C=C2[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@]21[C@@H](O)C(=O)O3	ZINC000038207618	290887138	/nfs/dbraw/zinc/88/71/38/290887138.db2.gz	IUISDLCKJRHPNM-KJTHAHTOSA-N	0	0	308.286	-0.898	1	30	biogenic,in-vitro	DBEFRN
C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc([N-][N+]#N)nc2N	ZINC000073140043	191282440	/nfs/dbraw/zinc/28/24/40/191282440.db2.gz	JQPSDULCBLMGGP-GITKWUPZSA-N	0	0	322.285	-0.648	1	30		DBEFRN
CCCCCCCCO[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	ZINC000195506231	201397394	/nfs/dbraw/zinc/39/73/94/201397394.db2.gz	ATGBDFLYNQWXPP-DEPYFDJDSA-N	0	0	304.383	-0.042	1	30		DBEFRN
CCO/N=C/[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013762056	181891535	/nfs/dbraw/zinc/89/15/35/181891535.db2.gz	DQTJYKUUNJPXRM-XHMRYANQSA-N	0	0	308.298	-0.950	1	30		DBEFRN
CC(C)(O)[C@H]1[C@H]2OC(=O)[C@@H]1[C@@]1(O)C[C@@H]3O[C@@]34C(=O)O[C@@H]2[C@]41C	ZINC000014655819	181964270	/nfs/dbraw/zinc/96/42/70/181964270.db2.gz	RYEFFICCPKWYML-XXNXVKNQSA-N	0	0	310.302	-0.867	1	30	in-vitro	DBEFRN
NC(=O)c1nc(C#Cc2ccccc2F)n(COCCO)n1	ZINC000040429552	183066234	/nfs/dbraw/zinc/06/62/34/183066234.db2.gz	XLRBGNMKTDABMF-UHFFFAOYSA-N	0	0	304.281	-0.118	1	30		DBEFRN
NC(=O)c1nc(C#CC2(O)CCCCC2)n(COCCO)n1	ZINC000040957546	183151292	/nfs/dbraw/zinc/15/12/92/183151292.db2.gz	LOFMAUGPYXWTDA-UHFFFAOYSA-N	0	0	308.338	-0.610	1	30		DBEFRN
CCO/N=C/[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049000245	190677528	/nfs/dbraw/zinc/67/75/28/190677528.db2.gz	DQTJYKUUNJPXRM-SCBVIWKSSA-N	0	0	308.298	-0.950	1	30		DBEFRN
CC(C)(O)[C@@H]1[C@H]2C(=O)O[C@@H]1[C@H]1OC(=O)[C@@]34O[C@@H]3C[C@]2(O)[C@@]14C	ZINC000004963506	181180508	/nfs/dbraw/zinc/18/05/08/181180508.db2.gz	RYEFFICCPKWYML-JFWAISBYSA-N	0	0	310.302	-0.867	1	30		DBEFRN
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1-n1cccn1	ZINC000013763138	181891486	/nfs/dbraw/zinc/89/14/86/181891486.db2.gz	QEDCIXBQTRTFKJ-UHFFFAOYSA-N	0	0	307.335	-0.311	1	30		DBEFRN
Cc1c(C#N)c(N)n([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	ZINC000017260920	182080817	/nfs/dbraw/zinc/08/08/17/182080817.db2.gz	NKPMWJMPNXTMQG-MIZYBKAJSA-N	0	0	322.346	-0.537	1	30		DBEFRN
O=C1NNC(=O)[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040423559	183065293	/nfs/dbraw/zinc/06/52/93/183065293.db2.gz	WTDZQIBHGGRTSN-ZDUSSCGKSA-N	0	0	316.298	-0.456	1	30		DBEFRN
O=C(Cc1ccc([N+](=O)[O-])cc1)On1c(=O)[nH]cc(F)c1=O	ZINC000040520581	183090648	/nfs/dbraw/zinc/09/06/48/183090648.db2.gz	RCESJSKHDXPVNG-UHFFFAOYSA-N	0	0	309.209	-0.218	1	30		DBEFRN
NC1=Cc2nccc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(c32)C1=O	ZINC000040936799	183148926	/nfs/dbraw/zinc/14/89/26/183148926.db2.gz	PZILCNZKSFYTDG-SEWBAHNZSA-N	0	0	317.301	-0.856	1	30		DBEFRN
O=C1c2ccc(C#CCO)cc2C(=O)N1[C@@H]1CCC(=O)NC1=O	ZINC000045364892	183501798	/nfs/dbraw/zinc/50/17/98/183501798.db2.gz	HQOKBUZNZQOYFF-GFCCVEGCSA-N	0	0	312.281	-0.568	1	30		DBEFRN
O=C(Nc1ccccc1)ON=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000253633031	257104891	/nfs/dbraw/zinc/10/48/91/257104891.db2.gz	GPIOBIZYEXDBSE-OJKPGEQFSA-N	0	0	312.278	-0.978	1	30		DBEFRN
O=C(Nc1ccccc1)ON=C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000090697650	257137330	/nfs/dbraw/zinc/13/73/30/257137330.db2.gz	GPIOBIZYEXDBSE-USPYYQIESA-N	0	0	312.278	-0.978	1	30		DBEFRN
CCO/N=C\[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000028635968	581098668	/nfs/dbraw/zinc/09/86/68/581098668.db2.gz	DQTJYKUUNJPXRM-NVEDQWJHSA-N	0	0	308.298	-0.950	1	30		DBEFRN
CCO/N=C\[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000253695291	581098712	/nfs/dbraw/zinc/09/87/12/581098712.db2.gz	DQTJYKUUNJPXRM-AXZMQAPESA-N	0	0	308.298	-0.950	1	30		DBEFRN
C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000049000048	190677229	/nfs/dbraw/zinc/67/72/29/190677229.db2.gz	YBKCUFFKABGOMP-ONGXEEELSA-N	0	0	309.391	-0.366	1	30		DBEFRN
CC[C@@]1(O)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	ZINC000013555826	181861013	/nfs/dbraw/zinc/86/10/13/181861013.db2.gz	ZMKXQQMEYVOYEP-CYBMUJFWSA-N	0	0	311.363	-0.206	1	30		DBEFRN
CCCCS(=O)(=O)On1c(=O)[nH]c2nccnc2c1=O	ZINC000040639560	183113465	/nfs/dbraw/zinc/11/34/65/183113465.db2.gz	BTTALKRVMQBMEZ-UHFFFAOYSA-N	0	0	300.296	-0.962	1	30		DBEFRN
NC(=O)c1nc(C#Cc2ccc(F)cc2)n(COCCO)n1	ZINC000040950288	183150696	/nfs/dbraw/zinc/15/06/96/183150696.db2.gz	BZRYWNFQYMIFAR-UHFFFAOYSA-N	0	0	304.281	-0.118	1	30		DBEFRN
C=C(C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccc(OC)cc1	ZINC000040977313	183154358	/nfs/dbraw/zinc/15/43/58/183154358.db2.gz	ZOFWFKGGABIZNL-XFIYOXNOSA-N	0	0	310.346	-0.059	1	30		DBEFRN
O=CCOCCOCCOCCOCCOCCOCCO	ZINC000005828795	560203304	/nfs/dbraw/zinc/20/33/04/560203304.db2.gz	CTLLATPOKUEFSQ-UHFFFAOYSA-N	0	0	324.370	-0.723	1	30	in-vitro	DBEFRN
CCO/N=C\[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000028635966	581098655	/nfs/dbraw/zinc/09/86/55/581098655.db2.gz	DQTJYKUUNJPXRM-BEZBQLBJSA-N	0	0	308.298	-0.950	1	30		DBEFRN
CC(=O)N1CCC(N(N)CC(=O)N2CSC[C@H]2C#N)CC1	ZINC000048998842	190677271	/nfs/dbraw/zinc/67/72/71/190677271.db2.gz	LLXDAYCEXXACPY-GFCCVEGCSA-N	0	0	311.411	-0.402	1	30		DBEFRN
C[C@H]1C(=O)C=C2[C@]3(C)COC(=O)[C@]3(O)[C@H]3C[C@]21[C@@H](O)C(=O)O3	ZINC000095914100	290887684	/nfs/dbraw/zinc/88/76/84/290887684.db2.gz	IUISDLCKJRHPNM-AWJRVBTJSA-N	0	0	308.286	-0.898	1	30	biogenic,in-vitro	DBEFRN
C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc(N)nc(N)c12	ZINC000073198602	191291443	/nfs/dbraw/zinc/29/14/43/191291443.db2.gz	IMRDETMEUQXNBR-AMJCQUEASA-N	0	0	321.312	-0.444	1	30		DBEFRN
COc1ccc(N2C(=O)C(N3C(=O)C=CC3=O)[C@@H]2C=O)cc1	ZINC000005843508	181288279	/nfs/dbraw/zinc/28/82/79/181288279.db2.gz	LIGPYBFRILLHOR-SMDDNHRTSA-N	0	0	300.270	-0.097	1	30		DBEFRN
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O	ZINC000006067400	181310260	/nfs/dbraw/zinc/31/02/60/181310260.db2.gz	VEGRZYSJCNPLRM-UHNFBRDESA-N	0	0	320.297	-0.047	1	30		DBEFRN
CCCCCCCCO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	ZINC000195506235	201396451	/nfs/dbraw/zinc/39/64/51/201396451.db2.gz	ATGBDFLYNQWXPP-ZYIYBEKCSA-N	0	0	304.383	-0.042	1	30		DBEFRN
CCOC(=O)[C@@H](CS)NCCN[C@H](CS)C(=O)OCC	ZINC000019362772	182118508	/nfs/dbraw/zinc/11/85/08/182118508.db2.gz	RZQNBTMGBODDSK-NXEZZACHSA-N	0	0	324.468	-0.111	1	30		DBEFRN
CO[C@@H](O)c1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	ZINC000035929921	182791010	/nfs/dbraw/zinc/79/10/10/182791010.db2.gz	ZMQIYCANQJPZKK-CYBMUJFWSA-N	0	0	324.314	-0.673	1	30		DBEFRN
O=C(Cc1ccccc1[N+](=O)[O-])On1c(=O)[nH]cc(F)c1=O	ZINC000040520476	183090077	/nfs/dbraw/zinc/09/00/77/183090077.db2.gz	MBWDNJOITDAPCE-UHFFFAOYSA-N	0	0	309.209	-0.218	1	30		DBEFRN
COc1ccc(S(=O)(=O)N(CCO)CC(=O)NO)cc1	ZINC000058650403	184126102	/nfs/dbraw/zinc/12/61/02/184126102.db2.gz	IVGHGMHNUBCTDC-UHFFFAOYSA-N	0	0	304.324	-0.816	1	30	in-vitro	DBEFRN
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2nc(N)nc(N)c12	ZINC000082154221	192362047	/nfs/dbraw/zinc/36/20/47/192362047.db2.gz	IMRDETMEUQXNBR-OGGGOHNGSA-N	0	0	321.312	-0.444	1	30		DBEFRN
C#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12	ZINC000073199943	191291663	/nfs/dbraw/zinc/29/16/63/191291663.db2.gz	NHAPRQYYXPVESE-UMGHXEBTSA-N	0	0	306.297	-0.026	1	30		DBEFRN
C[Si](C)(C)C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000195254837	201367294	/nfs/dbraw/zinc/36/72/94/201367294.db2.gz	UMTLYUONQGQZMA-QJPTWQEYSA-N	0	0	324.409	-0.594	1	30		DBEFRN
CCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	ZINC000195506228	201397522	/nfs/dbraw/zinc/39/75/22/201397522.db2.gz	ATGBDFLYNQWXPP-QAIIKZMUSA-N	0	0	304.383	-0.042	1	30		DBEFRN
CC[C@]1(O)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	ZINC000013555828	181861414	/nfs/dbraw/zinc/86/14/14/181861414.db2.gz	ZMKXQQMEYVOYEP-ZDUSSCGKSA-N	0	0	311.363	-0.206	1	30		DBEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c(N)nc1=O	ZINC000027978389	182501703	/nfs/dbraw/zinc/50/17/03/182501703.db2.gz	RUDYESOPLCFJPW-ZXFLCMHBSA-N	0	0	318.127	-0.605	1	30		DBEFRN
CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000029548373	182569501	/nfs/dbraw/zinc/56/95/01/182569501.db2.gz	RLSFLIFVTAGUGJ-RYUDHWBXSA-N	0	0	309.391	-0.366	1	30		DBEFRN
O=c1[nH]c2nccnc2c(=O)n1OS(=O)(=O)c1ccccc1	ZINC000040631484	183111913	/nfs/dbraw/zinc/11/19/13/183111913.db2.gz	FVICSAGIQWZZGN-UHFFFAOYSA-N	0	0	320.286	-0.703	1	30		DBEFRN
C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2C=C[C@@H](CO)O2)c1=O	ZINC000003813685	181046144	/nfs/dbraw/zinc/04/61/44/181046144.db2.gz	AENHGOUCNKDGBX-JGVFFNPUSA-N	0	0	305.294	-0.900	1	30		DBEFRN
CC[C@@H](C)O[C@@H]1C=C(C(=O)[O-])C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000004134496	181077649	/nfs/dbraw/zinc/07/76/49/181077649.db2.gz	BKSBSWKRQZCHQR-UYZPKGHCSA-N	0	0	312.370	-0.269	1	30		DBEFRN
COC(=O)N=C([N-]C(=O)OC)NCCC[NH+]1CCN(C)CC1	ZINC000019364406	182119396	/nfs/dbraw/zinc/11/93/96/182119396.db2.gz	LKNSSXLQBVTPHI-UHFFFAOYSA-N	0	0	315.374	-0.104	1	30		DBEFRN
C=C1[C@@H](O)[C@H](n2cnc3c2nc(N)nc3N(C)C)O[C@@H]1CO	ZINC000026386208	182439220	/nfs/dbraw/zinc/43/92/20/182439220.db2.gz	XQJULWIXIUKWMN-JWKOBGCHSA-N	0	0	306.326	-0.719	1	30		DBEFRN
COc1c(C=NNC(=N)N)ccc(C=NNC(=N)N)c1OC	ZINC000042923362	183319080	/nfs/dbraw/zinc/31/90/80/183319080.db2.gz	XSKQZSLWENPFMF-QJZPKIEXSA-N	0	0	306.330	-0.872	1	30		DBEFRN
NCC(=O)OC[C@H]1S[C@@H](CC=O)S[C@H]1COC(=O)CN	ZINC000042965801	183324163	/nfs/dbraw/zinc/32/41/63/183324163.db2.gz	BPSFXGOPWGQITK-AKZRSSKFSA-N	0	0	322.408	-0.878	1	30		DBEFRN
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O	ZINC000049019052	183702157	/nfs/dbraw/zinc/70/21/57/183702157.db2.gz	DPSMDHBIAAQXQL-UWVGGRQHSA-N	0	0	301.412	-0.077	1	30		DBEFRN
CCO/N=C\[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O	ZINC000253695299	581098675	/nfs/dbraw/zinc/09/86/75/581098675.db2.gz	DQTJYKUUNJPXRM-KHNZROIGSA-N	0	0	308.298	-0.950	1	30		DBEFRN
CC#CSC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000003832341	181047622	/nfs/dbraw/zinc/04/76/22/181047622.db2.gz	BVZRFAXRAGNGMS-QYVSTXNMSA-N	0	0	321.362	-0.258	1	30		DBEFRN
CCCCCCCCO[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@]12CO2	ZINC000195506233	201397608	/nfs/dbraw/zinc/39/76/08/201397608.db2.gz	ATGBDFLYNQWXPP-QFEQQRJNSA-N	0	0	304.383	-0.042	1	30		DBEFRN
CCOC(=O)[C@H](CS)NCCN[C@H](CS)C(=O)OCC	ZINC000022852531	182337991	/nfs/dbraw/zinc/33/79/91/182337991.db2.gz	RZQNBTMGBODDSK-AOOOYVTPSA-N	0	0	324.468	-0.111	1	30		DBEFRN
CN(CC(=O)[N-]S(=O)(=O)c1ccc(CO)cc1)C(N)=[NH2+]	ZINC000027197935	182465169	/nfs/dbraw/zinc/46/51/69/182465169.db2.gz	MFLJDJBCMFYURZ-UHFFFAOYSA-N	0	0	300.340	-0.351	1	30		DBEFRN
O=CC#Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	ZINC000045389553	183503371	/nfs/dbraw/zinc/50/33/71/183503371.db2.gz	RFJYZMBFQAISRV-LBPRGKRZSA-N	0	0	310.265	-0.362	1	30		DBEFRN
CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@@]2(C)[C@@]41C	ZINC000085531549	560073185	/nfs/dbraw/zinc/07/31/85/560073185.db2.gz	QLGCGPWSJYRWNW-NFNSEEBRSA-N	0	0	324.329	-0.477	1	30	biogenic,in-vitro	DBEFRN
CCCCO[C@@H]1C=C(C(=O)[O-])C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000004134494	181077642	/nfs/dbraw/zinc/07/76/42/181077642.db2.gz	KSPORGXVFPIYIQ-QJPTWQEYSA-N	0	0	312.370	-0.267	1	30		DBEFRN
COc1ccc(N2C(=O)C(N3C(=O)C=CC3=O)[C@@H]2C=O)cc1	ZINC000006411292	181338973	/nfs/dbraw/zinc/33/89/73/181338973.db2.gz	LIGPYBFRILLHOR-FZMZJTMJSA-N	0	0	300.270	-0.097	1	30		DBEFRN
Cc1cn([C@H]2C[C@H](F)[C@@H](COS(C)(=O)=O)O2)c(=O)[nH]c1=O	ZINC000006521362	181348745	/nfs/dbraw/zinc/34/87/45/181348745.db2.gz	KIEUYYVPJIIRHO-DJLDLDEBSA-N	0	0	322.314	-0.553	1	30		DBEFRN
O=C1NNC(=O)[C@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040423560	183065430	/nfs/dbraw/zinc/06/54/30/183065430.db2.gz	WTDZQIBHGGRTSN-CYBMUJFWSA-N	0	0	316.298	-0.456	1	30		DBEFRN
CN=C(NC#N)NCCSCn1nc(N(C)C)ccc1=O	ZINC000040466471	183072955	/nfs/dbraw/zinc/07/29/55/183072955.db2.gz	IULGOPGUZBUYPM-UHFFFAOYSA-N	0	0	309.399	-0.354	1	30		DBEFRN
O=C(Nc1ccccc1)ON=C1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000138650571	392577120	/nfs/dbraw/zinc/57/71/20/392577120.db2.gz	GPIOBIZYEXDBSE-GGEMIJGGSA-N	0	0	312.278	-0.978	1	30		DBEFRN
O=C(Nc1ccccc1)ON=C1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000036323390	527395381	/nfs/dbraw/zinc/39/53/81/527395381.db2.gz	GPIOBIZYEXDBSE-PAJJLCKSSA-N	0	0	312.278	-0.978	1	30		DBEFRN
O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1Cc2ccccc2CN1	ZINC000072105259	191037034	/nfs/dbraw/zinc/03/70/34/191037034.db2.gz	UBSUORANCXYVKA-AGIUHOORSA-N	0	0	305.334	-0.832	1	30		DBEFRN
O=C(CN1C(=O)CNC2(C1=O)C1CC3CC(C1)CC2C3)NO	ZINC000072108454	191038423	/nfs/dbraw/zinc/03/84/23/191038423.db2.gz	UUIIKHIWTNZYFC-UHFFFAOYSA-N	0	0	307.350	-0.355	1	30		DBEFRN
C/[NH+]=C/N1CC[C@@H](C2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1	ZINC000003972125	181059411	/nfs/dbraw/zinc/05/94/11/181059411.db2.gz	XNYYVUZDUJBMMK-SWOAKXMWSA-N	0	0	307.350	-0.083	1	30		DBEFRN
C#C[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CC2)[C@H](O)[C@@H]1O	ZINC000003989544	181060460	/nfs/dbraw/zinc/06/04/60/181060460.db2.gz	RPTMWQGEVXEIGB-IDTAVKCVSA-N	0	0	301.306	-0.347	1	30		DBEFRN
CCO/N=C\[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000028635971	581098618	/nfs/dbraw/zinc/09/86/18/581098618.db2.gz	DQTJYKUUNJPXRM-ZFYAWHBVSA-N	0	0	308.298	-0.950	1	30		DBEFRN
CCCC#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000059588224	290887063	/nfs/dbraw/zinc/88/70/63/290887063.db2.gz	RYBYAHGLHFUNIV-IBEHDNSVSA-N	0	0	312.362	-0.610	1	30	biogenic,in-vitro	DBEFRN
Cc1[nH]c(=O)[nH]c(=O)c1C=CC(=O)ON1C(=O)CCCC1=O	ZINC000043322860	183354845	/nfs/dbraw/zinc/35/48/45/183354845.db2.gz	NSOQNTZEYPNPNN-AATRIKPKSA-N	0	0	307.262	-0.618	1	30		DBEFRN
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CS)C(N)=O	ZINC000049032832	183703868	/nfs/dbraw/zinc/70/38/68/183703868.db2.gz	YQVPTMFTAZJKLC-YUMQZZPRSA-N	0	0	307.441	-0.653	1	30		DBEFRN
C/C=C\C#CC#CCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000059587306	560082808	/nfs/dbraw/zinc/08/28/08/560082808.db2.gz	QIFYDSMWESCVBZ-JNDSXIQISA-N	0	0	310.346	-0.834	1	30	biogenic,in-vitro	DBEFRN
CCCCCCCC/N=C1/OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	ZINC000068202234	190755085	/nfs/dbraw/zinc/75/50/85/190755085.db2.gz	QJILQIWQVOAQBB-JNSSSXPDSA-N	0	0	316.398	-0.182	1	30		DBEFRN
COc1ccc(N2C(=O)C(N3C(=O)C=CC3=O)[C@H]2C=O)cc1	ZINC000006411290	181338935	/nfs/dbraw/zinc/33/89/35/181338935.db2.gz	LIGPYBFRILLHOR-BXUZGUMPSA-N	0	0	300.270	-0.097	1	30		DBEFRN
C=CCSc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000017300966	182082130	/nfs/dbraw/zinc/08/21/30/182082130.db2.gz	MESFUVRJGABYOW-PZWLIILKSA-N	0	0	324.362	-0.284	1	30		DBEFRN
CSCC[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C	ZINC000049020120	183702183	/nfs/dbraw/zinc/70/21/83/183702183.db2.gz	VICICSWBAZDVMI-WPRPVWTQSA-N	0	0	321.468	-0.220	1	30		DBEFRN
C#C[C@]1(CO)S[C@@H](n2cnc3c2nc(N)[nH]c3=O)C[C@@H]1O	ZINC000084603063	192445204	/nfs/dbraw/zinc/44/52/04/192445204.db2.gz	JWRHCTKIFNFUMB-QRPMWFLTSA-N	0	0	307.335	-0.938	1	30		DBEFRN
CSc1c(C#N)c2c(nc(N)[nH]c2=O)n1C[C@@H](O)CCO	ZINC000005890014	181293699	/nfs/dbraw/zinc/29/36/99/181293699.db2.gz	OXAHZVDNEHRIAG-LURJTMIESA-N	0	0	309.351	-0.356	1	30		DBEFRN
O=C(Nc1ccccc1)ON=C1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000253633034	257104694	/nfs/dbraw/zinc/10/46/94/257104694.db2.gz	GPIOBIZYEXDBSE-SJNDYPRGSA-N	0	0	312.278	-0.978	1	30		DBEFRN
NC(=O)c1nc(C#Cc2cccc(F)c2)n(COCCO)n1	ZINC000040976917	183153960	/nfs/dbraw/zinc/15/39/60/183153960.db2.gz	VREPYRNKHLUDFP-UHFFFAOYSA-N	0	0	304.281	-0.118	1	30		DBEFRN
O=C(Nc1ccccc1)ON=C1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000033375437	527395174	/nfs/dbraw/zinc/39/51/74/527395174.db2.gz	GPIOBIZYEXDBSE-HMGHKAQVSA-N	0	0	312.278	-0.978	1	30		DBEFRN
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	ZINC000028968483	560091478	/nfs/dbraw/zinc/09/14/78/560091478.db2.gz	SUXVWSIPTXXPOZ-UXXRCYHCSA-N	0	0	312.318	-0.701	1	30	biogenic,in-vitro	DBEFRN