smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1	ZINC000006783325	204204423	/nfs/dbraw/zinc/20/44/23/204204423.db2.gz	HWAZWUWYGXSFAI-UHFFFAOYSA-N	0	0	377.491	2.275	3	10		GECFRN
COc1cc(-c2oc3c(OC)c(OC)c(O)c(O)c3c(=O)c2O)ccc1O	ZINC000040424377	205065878	/nfs/dbraw/zinc/06/58/78/205065878.db2.gz	CTKFEOUGUQQUND-UHFFFAOYSA-N	0	0	376.317	2.308	1	10		GECFRN
C[C@H]1O[C@@H](c2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)C[C@@H](O)[C@@H]1O	ZINC000031161115	206086608	/nfs/dbraw/zinc/08/66/08/206086608.db2.gz	QCQOZKQMMJTMPI-FIILERQRSA-N	0	0	384.384	2.443	1	10		GECFRN
Cc1c(N2CC3=CCC[NH2+][C@H]3C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12	ZINC000003952885	204022935	/nfs/dbraw/zinc/02/29/35/204022935.db2.gz	ATTWAJLIMNVEMY-KRWDZBQOSA-N	0	0	383.423	2.431	1	10		GECFRN
O=C1c2cccc3c2C(=O)c2c(cccc21)OCCOCCOCCOCCO3	ZINC000005883137	204155941	/nfs/dbraw/zinc/15/59/41/204155941.db2.gz	CDVLSTFERMNIJY-UHFFFAOYSA-N	0	0	398.411	2.283	1	10		GECFRN
COc1ccc(N2CCN(C[C@H]3CN=C4c5ccccc5NC(=O)N43)CC2)cc1	ZINC000013832338	204515796	/nfs/dbraw/zinc/51/57/96/204515796.db2.gz	CSXULHKXIDZHEC-QGZVFWFLSA-N	0	0	391.475	2.494	1	10		GECFRN
COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCOCC2)c1	ZINC000040563926	205067532	/nfs/dbraw/zinc/06/75/32/205067532.db2.gz	BYKDVKNVSQMTFT-UHFFFAOYSA-N	0	0	394.431	2.429	1	10		GECFRN
COC(=O)/C=C/c1cc2c(c(O)c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]2C(=O)OC	ZINC000013557626	204494220	/nfs/dbraw/zinc/49/42/20/204494220.db2.gz	HDONJQIYHGHIJV-ORYMXUJHSA-N	0	0	386.356	2.380	1	10	in-vivo	GECFRN
C[C@@H]1O[C@@H](c2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)C[C@@H](O)[C@@H]1O	ZINC000031161111	206086703	/nfs/dbraw/zinc/08/67/03/206086703.db2.gz	QCQOZKQMMJTMPI-GPDVZAFTSA-N	0	0	384.384	2.443	1	10		GECFRN
COC(=O)C[C@@H]1c2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@H]1C(=O)OC	ZINC000100775746	574418660	/nfs/dbraw/zinc/41/86/60/574418660.db2.gz	CWIZKMYGNOEFKO-DPMMWBKBSA-N	0	0	388.372	2.090	1	10	endogenous,in-man	GECFRN
Cc1cc2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c(N2C(=O)CN(C)C2=O)c1	ZINC000028822445	581091439	/nfs/dbraw/zinc/09/14/39/581091439.db2.gz	JAUGANJKYLICJK-UHFFFAOYSA-N	0	0	396.355	2.284	1	10		GECFRN
COc1ccc(C=CC(=O)OCC(=O)[C@@H](OC)c2ccc(O)c(O)c2)cc1O	ZINC000013396848	291116373	/nfs/dbraw/zinc/11/63/73/291116373.db2.gz	CHXPHFPEBKXQNH-BFSLETRISA-N	0	0	388.372	2.325	1	10	biogenic,in-vitro	GECFRN
NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4c(Br)csc4c32)S1	ZINC000040403726	205063970	/nfs/dbraw/zinc/06/39/70/205063970.db2.gz	MUNASHRNFSWBGX-WTKPLQERSA-N	0	0	397.279	2.425	1	10		GECFRN
CCOC(=O)C1=NN(CC)C2(C(=O)c3ccccc3C2=O)[P@]1(=O)OCC	ZINC000040917091	205075738	/nfs/dbraw/zinc/07/57/38/205075738.db2.gz	FXUOGDKOUAYMNI-AREMUKBSSA-N	0	0	378.321	2.289	1	10		GECFRN
COC(=O)C[C@@H]1c2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@H]1C(=O)OC	ZINC000014920191	574413695	/nfs/dbraw/zinc/41/36/95/574413695.db2.gz	CWIZKMYGNOEFKO-HQOQDVMHSA-N	0	0	388.372	2.090	1	10	endogenous,in-man	GECFRN
Cn1c2ccc(O)c(Cn3ccnc3)c2nc1CS(=O)(=O)c1ccccc1	ZINC000064560512	222073479	/nfs/dbraw/zinc/07/34/79/222073479.db2.gz	GWUHRBOLSPIQGW-UHFFFAOYSA-N	0	0	382.445	2.498	1	10		GECFRN
Cn1c2ccc(O)c(CN3CCOCC3)c2nc1C[S@@](=O)c1ccccc1	ZINC000064549445	222073845	/nfs/dbraw/zinc/07/38/45/222073845.db2.gz	MSYUVXKTMDHSED-MHZLTWQESA-N	0	0	385.489	2.419	1	10		GECFRN
COc1cc2c(c(O)c1O)C(=O)[C@H](OC)[C@@H](c1cc(O)c(OC)c(OC)c1)O2	ZINC000069482256	291116002	/nfs/dbraw/zinc/11/60/02/291116002.db2.gz	UILSQFXJBUZWGA-MJGOQNOKSA-N	0	0	392.360	2.161	1	10	biogenic,in-vitro	GECFRN
CCOC(=O)c1c(N)n(-c2ccc(O)cc2)c2c1C(=O)c1cccnc1C2=O	ZINC000040395735	205064261	/nfs/dbraw/zinc/06/42/61/205064261.db2.gz	BVLKXKKDHNKCLE-UHFFFAOYSA-N	0	0	377.356	2.112	1	10		GECFRN
Cn1c2ccc(O)c(CN3CCOCC3)c2nc1C[S@](=O)c1ccccc1	ZINC000064549446	222074145	/nfs/dbraw/zinc/07/41/45/222074145.db2.gz	MSYUVXKTMDHSED-HHHXNRCGSA-N	0	0	385.489	2.419	1	10		GECFRN
CCc1c2c(nc3ccccc31)-c1c3c(c(CO)c(=O)n1C2)[C@@](O)(CC)C(=O)N3	ZINC000066128691	222139313	/nfs/dbraw/zinc/13/93/13/222139313.db2.gz	NPUHIGJVAVADKL-QFIPXVFZSA-N	0	0	391.427	2.030	1	10		GECFRN
CC(=O)N/C=C/c1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](NC(C)=O)O2	ZINC000013346526	291113889	/nfs/dbraw/zinc/11/38/89/291113889.db2.gz	RCEWLGWTZHROAQ-CLJKYYQGSA-N	0	0	384.388	2.179	1	10	biogenic,in-vitro	GECFRN
Cc1nc2sc(S(N)(=O)=O)nn2c(=O)c1/N=N/c1ccc(Cl)cc1	ZINC000072178214	207988315	/nfs/dbraw/zinc/98/83/15/207988315.db2.gz	ONIOPGSVAOMVAU-WUKNDPDISA-N	0	0	384.830	2.176	1	10		GECFRN
COC(=O)C[C@H]1c2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)OC	ZINC000013383389	574413236	/nfs/dbraw/zinc/41/32/36/574413236.db2.gz	CWIZKMYGNOEFKO-GESALYCCSA-N	0	0	388.372	2.090	1	10	endogenous,in-man	GECFRN
COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC	ZINC000012501589	206905155	/nfs/dbraw/zinc/90/51/55/206905155.db2.gz	PEGMMEYCSOZKIT-UHFFFAOYSA-N	0	0	384.440	2.160	1	10	in-vivo	GECFRN
CCOC(=O)c1noc2nc(C)nc(N3CCN(c4ccc(OC)cc4)CC3)c12	ZINC000015735202	207058733	/nfs/dbraw/zinc/05/87/33/207058733.db2.gz	LNWVVIUHHSXFHZ-UHFFFAOYSA-N	0	0	397.435	2.438	1	10		GECFRN
CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C\c1ccc(O)c(O)c1	ZINC000095911416	291114377	/nfs/dbraw/zinc/11/43/77/291114377.db2.gz	ROJRNQOAUDCMES-GNJLHFKMSA-N	0	0	388.372	2.240	1	10	biogenic,in-vitro	GECFRN
CN(C)C1=NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1	ZINC000015925034	207067765	/nfs/dbraw/zinc/06/77/65/207067765.db2.gz	NFXFEEJGBISLTD-ZROIWOOFSA-N	0	0	377.447	2.126	3	10		GECFRN
COc1ccc(OC)c2c1c(/C=C1\C(=O)NN=C1c1snnc1C)cn2C	ZINC000028954989	207351251	/nfs/dbraw/zinc/35/12/51/207351251.db2.gz	FFERGHVGBWVHKE-XFFZJAGNSA-N	0	0	383.433	2.273	1	10		GECFRN
CS(=O)(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000084689828	208098546	/nfs/dbraw/zinc/09/85/46/208098546.db2.gz	ZOMHGWFJAWGSCL-UHFFFAOYSA-N	0	0	382.441	2.152	1	10		GECFRN
COc1ccc(N2CCN(C[C@@H]3CN=C4c5ccccc5NC(=O)N43)CC2)cc1	ZINC000013832337	210093615	/nfs/dbraw/zinc/09/36/15/210093615.db2.gz	CSXULHKXIDZHEC-KRWDZBQOSA-N	0	0	391.475	2.494	1	10		GECFRN
C/C=C(/C)C(=O)O[C@H]1CC[C@@H]2C[C@]3(OC)O[C@H](O)C(C)=C3[C@@H]3OC(=O)[C@@H]1[C@@]32C	ZINC000095909473	291112300	/nfs/dbraw/zinc/11/23/00/291112300.db2.gz	ROMKGHRUHZIGOA-JQQXJZFASA-N	0	0	392.448	2.234	1	10	biogenic,in-vitro	GECFRN
COc1cc(CCC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)c(CO)cc1O	ZINC000085626275	291115623	/nfs/dbraw/zinc/11/56/23/291115623.db2.gz	AKHWALZUEMWQOQ-MRXNPFEDSA-N	0	0	390.432	2.190	1	10	biogenic,in-vitro	GECFRN
COc1cc(O)c2c(c1OC(C)=O)C(=O)c1cc(C)c(OC(C)=O)cc1C2=O	ZINC000084759519	211176508	/nfs/dbraw/zinc/17/65/08/211176508.db2.gz	HVCPDVLSJSEEQU-UHFFFAOYSA-N	0	0	384.340	2.335	1	10		GECFRN
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)nc1	ZINC000073224346	222268729	/nfs/dbraw/zinc/26/87/29/222268729.db2.gz	JNTGJGJJBIDVQG-UHFFFAOYSA-N	0	0	396.428	2.162	1	10		GECFRN
CN1CCc2cc(SC[C@@H]([NH3+])C(=O)[O-])cc3c2[C@H]1Cc1ccc(O)c(O)c1-3	ZINC000072109060	211070431	/nfs/dbraw/zinc/07/04/31/211070431.db2.gz	QCEAYDMNZTWNGV-HUUCEWRRSA-N	0	0	386.473	2.354	1	10		GECFRN
COC(=O)C[C@H]1c2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@H]1C(=O)OC	ZINC000100775744	574418661	/nfs/dbraw/zinc/41/86/61/574418661.db2.gz	CWIZKMYGNOEFKO-RQUSPXKASA-N	0	0	388.372	2.090	1	10	endogenous,in-man	GECFRN
COC(=O)/C=C/c1cc2c(c(O)c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]2C(=O)OC	ZINC000013557629	210066668	/nfs/dbraw/zinc/06/66/68/210066668.db2.gz	HDONJQIYHGHIJV-YNDRMARASA-N	0	0	386.356	2.380	1	10	in-vivo	GECFRN
CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000013341240	291114366	/nfs/dbraw/zinc/11/43/66/291114366.db2.gz	ROJRNQOAUDCMES-KRZKXXONSA-N	0	0	388.372	2.240	1	10	biogenic,in-vitro	GECFRN
CN(C)CCN(C)c1cc2c(cn1)C(=O)C(=O)c1c-2nc2ccc(Cl)cn21	ZINC000096933181	211352567	/nfs/dbraw/zinc/35/25/67/211352567.db2.gz	JMCBGJZFJJSNMW-UHFFFAOYSA-N	0	0	383.839	2.427	1	10		GECFRN
CN(C=O)CCc1cn(C)c2c1C(=O)c1c(-c3ccc(O)cc3)c[nH]c1C2=O	ZINC000014888128	209192072	/nfs/dbraw/zinc/19/20/72/209192072.db2.gz	XVILBCSQUJVEAO-UHFFFAOYSA-N	0	0	377.400	2.132	1	10		GECFRN
COC(=O)C[C@@H]1c2cc(O)c(O)cc2[C@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)OC	ZINC000013383386	574413260	/nfs/dbraw/zinc/41/32/60/574413260.db2.gz	CWIZKMYGNOEFKO-ZUSMLRIVSA-N	0	0	388.372	2.090	1	10	endogenous,in-man	GECFRN
COC(=O)C[C@@H]1c2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)OC	ZINC000013383388	574413253	/nfs/dbraw/zinc/41/32/53/574413253.db2.gz	CWIZKMYGNOEFKO-QQGDVQBRSA-N	0	0	388.372	2.090	1	10	endogenous,in-man	GECFRN
COc1cc(OC(C)=O)c2c(c1O)C(=O)c1cc(C)c(OC(C)=O)cc1C2=O	ZINC000084759520	211176361	/nfs/dbraw/zinc/17/63/61/211176361.db2.gz	ILZLWCFVHZUCLY-UHFFFAOYSA-N	0	0	384.340	2.335	1	10		GECFRN
COc1ccc(-c2oc3c(OC)c(OC)c(O)c(O)c3c(=O)c2OC)cc1N	ZINC000066251162	222138755	/nfs/dbraw/zinc/13/87/55/222138755.db2.gz	LBLZVWVKDFMTMA-UHFFFAOYSA-N	0	0	389.360	2.488	1	10		GECFRN
C[NH+](C)CCCOc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1	ZINC000084723372	222322096	/nfs/dbraw/zinc/32/20/96/222322096.db2.gz	IEYONIJVAZMALP-UVTDQMKNSA-N	0	0	380.491	2.303	1	10		GECFRN
COc1ccc(N2CCN(C(=O)Nc3cnc4ccccn4c3=O)CC2)cc1	ZINC000095578396	136182265	/nfs/dbraw/zinc/18/22/65/136182265.db2.gz	WALQXVUSSKYZER-UHFFFAOYSA-N	0	0	379.420	2.057	1	10		GECFRN
COc1ccc(N2CCN(C(=O)Nc3cnc4cc(C)ccn4c3=O)CC2)cc1	ZINC000095607153	136182562	/nfs/dbraw/zinc/18/25/62/136182562.db2.gz	XAUXPOFXXDQNFN-UHFFFAOYSA-N	0	0	393.447	2.366	1	10		GECFRN
CN1CCc2cc(SC[C@H]([NH3+])C(=O)[O-])cc3c2[C@H]1Cc1ccc(O)c(O)c1-3	ZINC000072105437	222206056	/nfs/dbraw/zinc/20/60/56/222206056.db2.gz	QCEAYDMNZTWNGV-LSDHHAIUSA-N	0	0	386.473	2.354	1	10		GECFRN
COC(=O)CCc1cc2c(c(O)c1)O[C@@H](c1ccc(O)c(O)c1)[C@H]2C(=O)OC	ZINC000001645375	212251675	/nfs/dbraw/zinc/25/16/75/212251675.db2.gz	OSQXDMXNVSJFCV-ROUUACIJSA-N	0	0	388.372	2.299	1	10		GECFRN
COC(=O)CCc1cc2c(c(O)c1)O[C@H](c1ccc(O)c(O)c1)[C@@H]2C(=O)OC	ZINC000001645378	212251997	/nfs/dbraw/zinc/25/19/97/212251997.db2.gz	OSQXDMXNVSJFCV-QZTJIDSGSA-N	0	0	388.372	2.299	1	10		GECFRN
COc1cc(C=CC(=O)OCC(=O)[C@@H](OC)c2ccc(O)c(O)c2)ccc1O	ZINC000013396855	291115611	/nfs/dbraw/zinc/11/56/11/291115611.db2.gz	BMUMFENOGAOBAV-BFSLETRISA-N	0	0	388.372	2.325	1	10	biogenic,in-vitro	GECFRN
C[C@@]1(CCc2ccc(N)cc2)Oc2cc3oc(CO)cc(O)c-3c(=O)c2C[C@H]1O	ZINC000085593584	291116752	/nfs/dbraw/zinc/11/67/52/291116752.db2.gz	AWTAMBVBMLRCCL-KNQAVFIVSA-N	0	0	397.427	2.260	1	10	biogenic,in-vitro	GECFRN
COC(=O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)OC	ZINC000084587675	222317534	/nfs/dbraw/zinc/31/75/34/222317534.db2.gz	GGCBRMCAJQAIEZ-QZTJIDSGSA-N	0	0	386.356	2.000	1	10		GECFRN