smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(N2CCOCC2)c1	ZINC000095589465	206217685	/nfs/dbraw/zinc/21/76/85/206217685.db2.gz	DNZHKQMESCYJCG-AWEZNQCLSA-N	1	1	381.480	2.204	1	30	in-vitro	GEEFMO
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@@H]1C[N@H+]4C[C@@H](C)[C@@H](C=C[C@@]12C=O)[C@]43O	ZINC000084669261	205397932	/nfs/dbraw/zinc/39/79/32/205397932.db2.gz	HEGVMVZUHLZWNS-SNZIKGKMSA-N	1	1	383.488	2.308	1	30		GEEFMO
C=C[C@H]1C[N@@H+]2CC[C@]3(c4ccccc4NC3=O)[C@@H]2C[C@H]1/C(=C\OC)C(=O)OC	ZINC000095098794	291113891	/nfs/dbraw/zinc/11/38/91/291113891.db2.gz	MUVGVMUWMAGNSY-QSHLLEFGSA-N	1	1	382.460	2.476	1	30	biogenic,in-vitro	GEEFMO
C[N@@H+](CCO)Cc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O	ZINC000071317975	205280939	/nfs/dbraw/zinc/28/09/39/205280939.db2.gz	BVJOUMPRQXOAOK-UHFFFAOYSA-N	1	1	398.438	2.035	1	30		GEEFMO
CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CC[NH+](CCC#N)CC1	ZINC000095563600	208232824	/nfs/dbraw/zinc/23/28/24/208232824.db2.gz	HSLAVUBHRFFYBB-UHFFFAOYSA-N	1	1	379.468	2.142	1	30		GEEFMO
COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]nc2c1C#CC[NH3+]	ZINC000028604084	206254913	/nfs/dbraw/zinc/25/49/13/206254913.db2.gz	HQFQSQNKQICPBK-UHFFFAOYSA-N	1	1	395.415	2.139	1	30		GEEFMO
COC(=O)c1sc(NC(=O)Nc2ccc(C(C)=NNC(N)=[NH2+])cc2)nc1C	ZINC000040917069	207612792	/nfs/dbraw/zinc/61/27/92/207612792.db2.gz	QGYQRUFQWUTLON-GZIVZEMBSA-N	1	1	389.441	2.089	1	30		GEEFMO
C[N+](C)(C)CCNC(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2	ZINC000100768476	208380746	/nfs/dbraw/zinc/38/07/46/208380746.db2.gz	UWNPSYAWZHBCNM-UHFFFAOYSA-O	1	1	391.451	2.094	1	30		GEEFMO
COc1c(C)c[nH+]c(Cn2cc(C#CCCO)c3c2nc(N)nc3Cl)c1C	ZINC000043132636	212043084	/nfs/dbraw/zinc/04/30/84/212043084.db2.gz	IUDRMGNLGRKNHR-UHFFFAOYSA-N	1	1	385.855	2.470	1	30		GEEFMO
C=C1C[C@]23CC(=O)[C@H]4[C@]56C[C@@H](OC(C)=O)C[C@@]4(C)C[N@H+](C)[C@@H]5[C@H]2C(=O)[C@H]1C[C@H]36	ZINC000040392656	212041405	/nfs/dbraw/zinc/04/14/05/212041405.db2.gz	CKNLFSFBGRRFCB-OETVPYRWSA-N	1	1	383.488	2.389	1	30		GEEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(N2CCOCC2)c1	ZINC000095589464	212067840	/nfs/dbraw/zinc/06/78/40/212067840.db2.gz	DNZHKQMESCYJCG-CQSZACIVSA-N	1	1	381.480	2.204	1	30		GEEFMO
N#Cc1ccccc1N1CC[NH+](CCN2C(=O)CC3(CCCC3)CC2=O)CC1	ZINC000013560120	210068207	/nfs/dbraw/zinc/06/82/07/210068207.db2.gz	FIKCUNQQOIUGKX-UHFFFAOYSA-N	1	1	380.492	2.390	1	30		GEEFMO
NC(=O)CC[N@H+]1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1	ZINC000084620084	211171420	/nfs/dbraw/zinc/17/14/20/211171420.db2.gz	XMGCUYASPMBGEV-UHFFFAOYSA-N	1	1	392.459	2.042	1	30		GEEFMO
CC(C)(C)[NH2+]C[C@@H](O)COc1cc(Cl)c(NC2=NCCN2)c(Cl)c1	ZINC000000838378	212188147	/nfs/dbraw/zinc/18/81/47/212188147.db2.gz	IIRVBYOIXYNPRC-SNVBAGLBSA-N	1	1	375.300	2.302	1	30		GEEFMO
CN(C)c1ccc(C=[NH+]NC2=NC(=Cc3ccc(N(C)C)cc3)C(=O)N2)cc1	ZINC000001863891	212258556	/nfs/dbraw/zinc/25/85/56/212258556.db2.gz	NLSHLNRECJUUDE-JWZHWXDPSA-N	1	1	376.464	2.269	1	30		GEEFMO
C=C(C)C[N@@H+]1CC[C@@]23c4c5c(OC)ccc4C[C@@H]1[C@]2(O)Cc1c[nH]nc1[C@@H]3O5	ZINC000026727433	212107616	/nfs/dbraw/zinc/10/76/16/212107616.db2.gz	KIKDBGIHSKQHMV-YPVJZLTNSA-N	1	1	379.460	2.284	1	30		GEEFMO