smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1NC[C@@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000001044406	219357506	/nfs/dbraw/zinc/35/75/06/219357506.db2.gz	GDIFLHXFPDHTKO-LLVKDONJSA-N	0	0	359.386	-0.085	50	10		FBCARN
COc1ccccc1NC[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	ZINC000001044407	219357023	/nfs/dbraw/zinc/35/70/23/219357023.db2.gz	GDIFLHXFPDHTKO-NSHDSACASA-N	0	0	359.386	-0.085	50	10		FBCARN
COC(=O)CN1C(=O)[C@H](C)N(c2nc(N(C)C)nc(N(C)C)n2)C1=O	ZINC000002227766	484121864	/nfs/dbraw/zinc/12/18/64/484121864.db2.gz	CMFCUHANOSUUDK-QMMMGPOBSA-N	0	0	351.367	-0.666	50	10		FBCARN
COC(=O)CN1C(=O)[C@@H](C)N(c2nc(N(C)C)nc(N(C)C)n2)C1=O	ZINC000002227767	485029835	/nfs/dbraw/zinc/02/98/35/485029835.db2.gz	CMFCUHANOSUUDK-MRVPVSSYSA-N	0	0	351.367	-0.666	50	10		FBCARN
COc1ccc(N2CCN(S(=O)(=O)c3c[nH]c(=O)[nH]c3=O)CC2)cc1	ZINC000004303207	536701149	/nfs/dbraw/zinc/70/11/49/536701149.db2.gz	BLUXQBLGCKFJSJ-UHFFFAOYSA-N	0	0	366.399	-0.005	50	10		FBCARN
CN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)N(C)C1=S	ZINC000004419661	207019989	/nfs/dbraw/zinc/01/99/89/207019989.db2.gz	DLLMWWJNHMXIMA-UHFFFAOYSA-N	0	0	354.413	-0.155	50	10		FBCARN
O=C1NC(=S)NC(=O)C1=CNNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000005544397	484150939	/nfs/dbraw/zinc/15/09/39/484150939.db2.gz	JZSMNKKOASQUEU-UHFFFAOYSA-N	0	0	352.288	-0.166	50	10		FBCARN
CN(C)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	ZINC000006693942	207154141	/nfs/dbraw/zinc/15/41/41/207154141.db2.gz	XVVAMETXADALSG-UHFFFAOYSA-N	0	0	354.413	-0.236	50	10		FBCARN
CCCNC(=O)c1c(/N=N\c2no[n+]([O-])c2C(=O)NCCC)no[n+]1[O-]	ZINC000012411133	210953439	/nfs/dbraw/zinc/95/34/39/210953439.db2.gz	DABBSAXLDIEQIC-NXVVXOECSA-N	0	0	368.310	-0.376	50	10		FBCARN
CN(C)c1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000012540674	220005290	/nfs/dbraw/zinc/00/52/90/220005290.db2.gz	VRQUIWWMILPOJC-UHFFFAOYSA-N	0	0	370.413	-0.184	50	10		FBCARN
CN(C)c1ccc(CNC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	ZINC000012551559	210968451	/nfs/dbraw/zinc/96/84/51/210968451.db2.gz	MXKQACYTOWUTSV-UHFFFAOYSA-N	0	0	370.413	-0.184	50	10		FBCARN
CCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)NC1=S	ZINC000013125470	483460191	/nfs/dbraw/zinc/46/01/91/483460191.db2.gz	FAAYZVNICAYAQN-JXMROGBWSA-N	0	0	354.413	-0.107	50	10	aggregator	FBCARN
CN(C)c1ccc(CN(C)S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	ZINC000015334411	204608303	/nfs/dbraw/zinc/60/83/03/204608303.db2.gz	PZSCMQSZIVCACX-UHFFFAOYSA-N	0	0	366.443	-0.029	50	10		FBCARN
CCC(=O)N1CCN(CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1	ZINC000018060026	484421608	/nfs/dbraw/zinc/42/16/08/484421608.db2.gz	LXLQZXKZMGUYFN-UHFFFAOYSA-N	0	0	351.407	-0.936	50	10		FBCARN
O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000019369389	483486216	/nfs/dbraw/zinc/48/62/16/483486216.db2.gz	CKONRNDVUYRWPZ-PEZBUJJGSA-N	0	0	371.441	-0.314	50	10		FBCARN
CC(C)C(=O)N1CCN(CCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1	ZINC000019832330	519473010	/nfs/dbraw/zinc/47/30/10/519473010.db2.gz	ZOHFIJUDDDSKAJ-UHFFFAOYSA-N	0	0	365.434	-0.690	50	10		FBCARN
O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000019948926	483489084	/nfs/dbraw/zinc/48/90/84/483489084.db2.gz	XEIBIIGFCTUGBU-VAWYXSNFSA-N	0	0	361.377	-0.213	50	10		FBCARN
O=C1[N-]C(=O)N(Cc2ccccc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000019950078	527048909	/nfs/dbraw/zinc/04/89/09/527048909.db2.gz	FAUAAPWDYQHLEA-NTCAYCPXSA-N	0	0	357.414	-0.356	50	10		FBCARN
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN2CC[NH2+]CC2)C1=O	ZINC000019995733	483488512	/nfs/dbraw/zinc/48/85/12/483488512.db2.gz	KRDWXAPCOVCCPD-SEYXRHQNSA-N	0	0	373.413	-0.343	50	10		FBCARN
COc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)c1	ZINC000019997576	526140053	/nfs/dbraw/zinc/14/00/53/526140053.db2.gz	GYNJXQHWVDYUII-QINSGFPZSA-N	0	0	373.413	-0.343	50	10		FBCARN
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1	ZINC000020024020	483488302	/nfs/dbraw/zinc/48/83/02/483488302.db2.gz	XVZIZSIHLLQLQM-QINSGFPZSA-N	0	0	357.414	-0.043	50	10		FBCARN
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000020025256	483488373	/nfs/dbraw/zinc/48/83/73/483488373.db2.gz	YPMGCLPFHIRJRX-WYMLVPIESA-N	0	0	359.455	-0.187	50	10		FBCARN
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)c1	ZINC000020025770	524532871	/nfs/dbraw/zinc/53/28/71/524532871.db2.gz	WDHOKDZHLCIKQE-QINSGFPZSA-N	0	0	357.414	-0.043	50	10		FBCARN
CN(C)c1ccc(/C=c2/sc3nc4c(c(=O)[nH]c(=O)n4C)n3c2=O)cc1	ZINC000022017738	211334212	/nfs/dbraw/zinc/33/42/12/211334212.db2.gz	XRJXWZNQKJTILC-DHZHZOJOSA-N	0	0	369.406	-0.090	50	10		FBCARN
COc1ccc(-n2nnnc2CN2CCN(S(C)(=O)=O)CC2)cc1	ZINC000023135107	483752668	/nfs/dbraw/zinc/75/26/68/483752668.db2.gz	KCAMMMVFHWEXOC-UHFFFAOYSA-N	0	0	352.420	-0.252	50	10		FBCARN
O=C(CCN1C(=O)CCC1=O)NCc1ccc(N2CCNC(=O)C2)cc1	ZINC000032915692	132928259	/nfs/dbraw/zinc/92/82/59/132928259.db2.gz	HJWFDNWQDXCZTB-UHFFFAOYSA-N	0	0	358.398	-0.222	50	10		FBCARN
CNC(=O)NC(=O)CN(CC(=O)NC(=O)NC)c1ccc(OC)cc1	ZINC000047549755	206079654	/nfs/dbraw/zinc/07/96/54/206079654.db2.gz	MQAOOXXCJSHUPB-UHFFFAOYSA-N	0	0	351.363	-0.587	50	10		FBCARN
CN(C)c1ccc(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1F	ZINC000058179681	483683748	/nfs/dbraw/zinc/68/37/48/483683748.db2.gz	KACNHLRQHBQDCT-UHFFFAOYSA-N	0	0	370.406	-0.232	50	10		FBCARN
CC(NC(CO)(CO)CO)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C	ZINC000059520117	485007502	/nfs/dbraw/zinc/00/75/02/485007502.db2.gz	DQXYKIVTOXMNLB-GXDHUFHOSA-N	0	0	364.358	-0.103	50	10		FBCARN
O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=CNCCN1CC[NH2+]CC1	ZINC000100769693	222251390	/nfs/dbraw/zinc/25/13/90/222251390.db2.gz	CKONRNDVUYRWPZ-JQIJEIRASA-N	0	0	371.441	-0.314	50	10		FBCARN
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1	ZINC000100789903	483902557	/nfs/dbraw/zinc/90/25/57/483902557.db2.gz	XVZIZSIHLLQLQM-NTCAYCPXSA-N	0	0	357.414	-0.043	50	10		FBCARN
Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)c1	ZINC000100799154	222254431	/nfs/dbraw/zinc/25/44/31/222254431.db2.gz	WDHOKDZHLCIKQE-NTCAYCPXSA-N	0	0	357.414	-0.043	50	10		FBCARN
CC1(C)OC(=O)C(C=Nc2ccc(S(=O)(=O)NC(=N)N)cc2)C(=O)O1	ZINC000101268480	483432410	/nfs/dbraw/zinc/43/24/10/483432410.db2.gz	WGFXXEOYDIIQKI-UHFFFAOYSA-N	0	0	368.371	-0.010	50	10		FBCARN
CCOC(=O)CN1CC(=C2C(=O)CN(CC(=O)OCC)C2=O)CC1=O	ZINC000136642393	484153806	/nfs/dbraw/zinc/15/38/06/484153806.db2.gz	FBKFDZXQYULKRS-XNTDXEJSSA-N	0	0	352.343	-0.117	50	10		FBCARN
CC(NC(CO)(CO)CO)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C	ZINC000210952257	484212566	/nfs/dbraw/zinc/21/25/66/484212566.db2.gz	DQXYKIVTOXMNLB-UVTDQMKNSA-N	0	0	364.358	-0.103	50	10		FBCARN
CCOC(=O)CN1CC(=C2C(=O)CN(CC(=O)OCC)C2=O)CC1=O	ZINC000210989211	484222236	/nfs/dbraw/zinc/22/22/36/484222236.db2.gz	FBKFDZXQYULKRS-GDNBJRDFSA-N	0	0	352.343	-0.117	50	10		FBCARN
COc1ccc(N2CCN(C(=O)CN3CCNCC3=O)CC2)cc1F	ZINC000237265925	132247124	/nfs/dbraw/zinc/24/71/24/132247124.db2.gz	FOVVHQBLOIIIEV-UHFFFAOYSA-N	0	0	350.394	-0.085	50	10		FBCARN
O=C(CN1CCNCC1=O)NCc1ccc(N2CCC(O)CC2)c(F)c1	ZINC000238154245	132249001	/nfs/dbraw/zinc/24/90/01/132249001.db2.gz	MHZIETHHEXBBNR-UHFFFAOYSA-N	0	0	364.421	-0.165	50	10		FBCARN