smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)c(CN=Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1	ZINC000006566170	210655824	/nfs/dbraw/zinc/65/58/24/210655824.db2.gz	YHTQVBCWFQBISZ-LSFURLLWSA-N	0	1	340.776	5.730	1	30		EKEFMN
CC(C)=C(C)c1cc(CC(=O)C(C)C(=O)C(C)C)cc(C(C)C)c1	ZINC000015120960	291014776	/nfs/dbraw/zinc/01/47/76/291014776.db2.gz	NRKPQDAKPVCBIF-FXBPSFAMSA-N	0	1	328.496	6.223	1	30	biogenic,in-vitro	EKEFMN
CC(C)=C(C)c1cc(CC(=O)C(C)=C(O)C(C)C)cc(C(C)C)c1	ZINC000015120960	291014773	/nfs/dbraw/zinc/01/47/73/291014773.db2.gz	NRKPQDAKPVCBIF-FXBPSFAMSA-N	0	1	328.496	6.223	1	30	biogenic,in-vitro	EKEFMN
CC(=Nc1ccc(Br)cc1)C1Sc2ccccc2C1=O	ZINC000020842954	212175387	/nfs/dbraw/zinc/17/53/87/212175387.db2.gz	CBHRLZCFSLCIPK-VCHYOVAHSA-N	0	1	346.249	5.510	1	30		EKEFMN
CC(C)=CCCC(C)=CC(=O)C=C(C)CCc1cc(O)cc(C)c1O	ZINC000034646940	202273431	/nfs/dbraw/zinc/27/34/31/202273431.db2.gz	GRTPGCZAKYXPOK-KGRMTDPISA-N	0	1	342.479	5.547	1	30		EKEFMN
CCCCCCCCCCCCCCC[NH2+]CCC[P@](=O)([O-])O	ZINC000036178191	213074795	/nfs/dbraw/zinc/07/47/95/213074795.db2.gz	AFPYVDIMHNINIS-UHFFFAOYSA-N	0	1	349.496	5.235	1	30		EKEFMN
CCCCCCCCCCCCCCC[C@H]([NH3+])CC[P@](=O)([O-])O	ZINC000036178256	213074293	/nfs/dbraw/zinc/07/42/93/213074293.db2.gz	IHLGWTMHFNRKTD-SFHVURJKSA-N	0	1	349.496	5.363	1	30		EKEFMN
CCCCCCCCCCCCCCC[C@@H]([NH3+])CC[P@](=O)([O-])O	ZINC000036178259	202318274	/nfs/dbraw/zinc/31/82/74/202318274.db2.gz	IHLGWTMHFNRKTD-GOSISDBHSA-N	0	1	349.496	5.363	1	30		EKEFMN
CCCCCCCCCCCCCC[NH+](C)CCC[P@](=O)([O-])O	ZINC000036178352	213076105	/nfs/dbraw/zinc/07/61/05/213076105.db2.gz	GHGMOTNOPRPKKC-UHFFFAOYSA-N	0	1	349.496	5.187	1	30		EKEFMN
CCCCCCCCCCCCCC[NH+](C)CCC[P@@](=O)([O-])O	ZINC000036178352	213076101	/nfs/dbraw/zinc/07/61/01/213076101.db2.gz	GHGMOTNOPRPKKC-UHFFFAOYSA-N	0	1	349.496	5.187	1	30		EKEFMN
CCCCCCCCCCCCCC[N@@H+](C)CCCP(=O)([O-])O	ZINC000036178352	213076098	/nfs/dbraw/zinc/07/60/98/213076098.db2.gz	GHGMOTNOPRPKKC-UHFFFAOYSA-N	0	1	349.496	5.187	1	30		EKEFMN
CC(C)=CCCC(C)=CC(=O)C=C(C)CCc1cc(O)cc(C)c1O	ZINC000040865744	202467071	/nfs/dbraw/zinc/46/70/71/202467071.db2.gz	GRTPGCZAKYXPOK-JHAKXCGRSA-N	0	1	342.479	5.547	1	30		EKEFMN
CCCCCCCCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1	ZINC000070450965	571779991	/nfs/dbraw/zinc/77/99/91/571779991.db2.gz	QPSYZJDGMPQMSV-UHFFFAOYSA-N	0	1	348.483	5.002	1	30	endogenous,in-man	EKEFMN
CCCCCCCCc1nc2ccccn2c1NC1CCCCC1	ZINC000072177215	216065950	/nfs/dbraw/zinc/06/59/50/216065950.db2.gz	NWKKILXHJCUPRS-UHFFFAOYSA-N	0	1	327.516	5.982	1	30		EKEFMN
C(=[NH+][N-]c1nc2ccccc2s1)c1ccc(Oc2ccccc2)cc1	ZINC000073223304	216366870	/nfs/dbraw/zinc/36/68/70/216366870.db2.gz	KCQNWTXKDFQAFA-STZFKDTASA-N	0	1	345.427	5.535	1	30		EKEFMN
C(=NN=c1[nH]c2ccccc2s1)c1ccc(Oc2ccccc2)cc1	ZINC000073223304	216366867	/nfs/dbraw/zinc/36/68/67/216366867.db2.gz	KCQNWTXKDFQAFA-STZFKDTASA-N	0	1	345.427	5.535	1	30		EKEFMN
O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1c(O)ccc2ccccc21	ZINC000082160156	217481529	/nfs/dbraw/zinc/48/15/29/217481529.db2.gz	WGEQQCFMQFDXNO-RMKNXTFCSA-N	0	1	343.209	5.748	1	30		EKEFMN
CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccc(Cl)cc3)ccc2O1	ZINC000084706777	203536754	/nfs/dbraw/zinc/53/67/54/203536754.db2.gz	OVEQFIQFMSRDJG-WEVVVXLNSA-N	0	1	340.806	5.126	1	30		EKEFMN
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@@]2(CCC)[C@H](N)C=O	ZINC000085545004	291014474	/nfs/dbraw/zinc/01/44/74/291014474.db2.gz	VWUGVMZPLYMTGS-LMRPSFLQSA-N	0	1	343.555	5.118	1	30	biogenic,in-vitro	EKEFMN
CC1=C2C[C@]34CC[C@@H](C)[C@@]2(CC1)[C@]3(C)CC#CC[C@@H]1CCC[C@@]12C[N@H+]2C4	ZINC000085548105	291015549	/nfs/dbraw/zinc/01/55/49/291015549.db2.gz	BATIFSICPGCAEE-DDMQQKJRSA-N	0	1	349.562	5.561	1	30	biogenic,in-vitro	EKEFMN
CCCCCCCCCC(O)=CC(=O)C=Cc1ccc(O)c(OC)c1	ZINC000100885739	291016288	/nfs/dbraw/zinc/01/62/88/291016288.db2.gz	NILVTWAPVHQVPS-PBYGQCEKSA-N	0	1	346.467	5.566	1	30	biogenic,in-vitro	EKEFMN
CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)SC1=O	ZINC000101127310	204001562	/nfs/dbraw/zinc/00/15/62/204001562.db2.gz	YDGQRXDGTDFZQZ-LJQANCHMSA-N	0	1	344.863	5.414	1	30		EKEFMN
CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(Cl)cc3)cc2)SC1=O	ZINC000101127313	219116818	/nfs/dbraw/zinc/11/68/18/219116818.db2.gz	YDGQRXDGTDFZQZ-IBGZPJMESA-N	0	1	344.863	5.414	1	30		EKEFMN
Cc1ccc(-c2ccc(C[C@@]3(C)SC(=O)C(C)=C3O)cc2)s1	ZINC000101128184	219116926	/nfs/dbraw/zinc/11/69/26/219116926.db2.gz	IXYPQCFOHGCHGS-GOSISDBHSA-N	0	1	330.474	5.130	1	30		EKEFMN
Cc1ccc(-c2ccc(C[C@]3(C)SC(=O)C(C)=C3O)cc2)s1	ZINC000101128187	219117098	/nfs/dbraw/zinc/11/70/98/219117098.db2.gz	IXYPQCFOHGCHGS-SFHVURJKSA-N	0	1	330.474	5.130	1	30		EKEFMN
CC1=C(O)[C@@](C)(Cc2ccc(-c3cccc(Cl)c3)cc2)SC1=O	ZINC000101146092	219117725	/nfs/dbraw/zinc/11/77/25/219117725.db2.gz	RIQBMYBAADNRBE-LJQANCHMSA-N	0	1	344.863	5.414	1	30		EKEFMN
CC1=C(O)[C@](C)(Cc2ccc(-c3cccc(Cl)c3)cc2)SC1=O	ZINC000101146097	204002294	/nfs/dbraw/zinc/00/22/94/204002294.db2.gz	RIQBMYBAADNRBE-IBGZPJMESA-N	0	1	344.863	5.414	1	30		EKEFMN
CCCCCCCCCC(O)=CC(=O)C=Cc1ccc(O)c(OC)c1	ZINC000101342447	204005461	/nfs/dbraw/zinc/00/54/61/204005461.db2.gz	BCPSEEXFXGUUKF-PQPLKPFKSA-N	0	1	346.467	5.566	1	30		EKEFMN
CC1(C)CC(=O)C2=C(C1)N=C(c1ccccc1)C[C@H]2c1ccc(F)cc1	ZINC000101351162	219123066	/nfs/dbraw/zinc/12/30/66/219123066.db2.gz	MCYIOUSRIOOVQR-SFHVURJKSA-N	0	1	347.433	5.197	1	30		EKEFMN
CC1(C)CC(=O)C2=C(C1)N=C(c1ccccc1)C[C@@H]2c1ccc(F)cc1	ZINC000101351164	204005503	/nfs/dbraw/zinc/00/55/03/204005503.db2.gz	MCYIOUSRIOOVQR-GOSISDBHSA-N	0	1	347.433	5.197	1	30		EKEFMN
Cc1ccc(C2=NC3=C(C(=O)CC(C)(C)C3)[C@@H](c3ccccc3)C2)cc1	ZINC000101351178	219122912	/nfs/dbraw/zinc/12/29/12/219122912.db2.gz	VLWOYPUWYSVAPC-LJQANCHMSA-N	0	1	343.470	5.366	1	30		EKEFMN
Cc1ccc(C2=NC3=C(C(=O)CC(C)(C)C3)[C@H](c3ccccc3)C2)cc1	ZINC000101351182	219123248	/nfs/dbraw/zinc/12/32/48/219123248.db2.gz	VLWOYPUWYSVAPC-IBGZPJMESA-N	0	1	343.470	5.366	1	30		EKEFMN
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2	ZINC000102073316	204031887	/nfs/dbraw/zinc/03/18/87/204031887.db2.gz	BTWXEONYKQDQIT-QGZVFWFLSA-N	0	1	335.834	5.075	1	30		EKEFMN
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2	ZINC000102073319	219185205	/nfs/dbraw/zinc/18/52/05/219185205.db2.gz	BTWXEONYKQDQIT-KRWDZBQOSA-N	0	1	335.834	5.075	1	30		EKEFMN
C=CCc1cccc(C(=O)C=C(O)C=Cc2ccccc2Cl)c1O	ZINC000102948009	219243603	/nfs/dbraw/zinc/24/36/03/219243603.db2.gz	RQDMYRBFZMVMSO-SSLWBDRLSA-N	0	1	340.806	5.112	1	30		EKEFMN
C=CCc1cccc(C(=O)CC(=O)C=Cc2ccccc2Cl)c1O	ZINC000102948009	219243601	/nfs/dbraw/zinc/24/36/01/219243601.db2.gz	RQDMYRBFZMVMSO-SSLWBDRLSA-N	0	1	340.806	5.112	1	30		EKEFMN
C(=[NH+][N-]c1nc2ccccc2s1)c1ccc(Oc2ccccc2)cc1	ZINC000103296095	219286169	/nfs/dbraw/zinc/28/61/69/219286169.db2.gz	KCQNWTXKDFQAFA-KGENOOAVSA-N	0	1	345.427	5.535	1	30		EKEFMN
C(=NN=c1[nH]c2ccccc2s1)c1ccc(Oc2ccccc2)cc1	ZINC000103296095	219286166	/nfs/dbraw/zinc/28/61/66/219286166.db2.gz	KCQNWTXKDFQAFA-KGENOOAVSA-N	0	1	345.427	5.535	1	30		EKEFMN
CCCCCCCCCC(O)=CC(=O)CCc1ccc(O)c(OC)c1	ZINC000103555469	291016286	/nfs/dbraw/zinc/01/62/86/291016286.db2.gz	NHHPKXDVSZIFHK-VLGSPTGOSA-N	0	1	348.483	5.485	1	30	biogenic,in-vitro	EKEFMN
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCC/N=C1\C[C@H]3CC[C@]1(C)C3(C)C)C2	ZINC000169308288	527843177	/nfs/dbraw/zinc/84/31/77/527843177.db2.gz	MKAXXQKIOJDCOU-SWLCFDCESA-N	0	1	342.571	5.951	1	30		EKEFMN
O=C1C=C(c2cccc(Cl)c2O)C[C@@H](c2ccc(Cl)cc2)C1	ZINC000036388336	213093167	/nfs/dbraw/zinc/09/31/67/213093167.db2.gz	MLMCCHRNDWLRLH-GFCCVEGCSA-N	0	1	333.214	5.229	3	30		EKEFMN