smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[NH+](CCn3c(C)cn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000008706222	569594376	/nfs/dbraw/zinc/59/43/76/569594376.db2.gz	WIWIHQKGPQTOPB-UHFFFAOYSA-N	1	0	451.531	0.826	50	10		JCCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016022092	556114351	/nfs/dbraw/zinc/11/43/51/556114351.db2.gz	QVUWLWPZWXSCBL-ZMHGRXQUSA-N	1	0	455.442	0.846	50	10		JCCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016022093	556114469	/nfs/dbraw/zinc/11/44/69/556114469.db2.gz	QVUWLWPZWXSCBL-HZNUMKHLSA-N	1	0	455.442	0.846	50	10		JCCARO
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCC[NH+](C)C)c3cccnc3)CC2)cc1	ZINC000016913651	556177534	/nfs/dbraw/zinc/17/75/34/556177534.db2.gz	PDKPSLLHWREACM-QFIPXVFZSA-N	1	0	454.575	0.748	50	10		JCCARO
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCC[NH+](C)C)c3cccnc3)CC2)cc1	ZINC000016913654	556177499	/nfs/dbraw/zinc/17/74/99/556177499.db2.gz	PDKPSLLHWREACM-JOCHJYFZSA-N	1	0	454.575	0.748	50	10		JCCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000020548799	555806691	/nfs/dbraw/zinc/80/66/91/555806691.db2.gz	QVUWLWPZWXSCBL-JYISGYRJSA-N	1	0	455.442	0.846	50	10		JCCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000020548801	555806745	/nfs/dbraw/zinc/80/67/45/555806745.db2.gz	QVUWLWPZWXSCBL-NSNOHRKYSA-N	1	0	455.442	0.846	50	10		JCCARO
COc1c(O)c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193971	569707302	/nfs/dbraw/zinc/70/73/02/569707302.db2.gz	ZVISHGGRQSHCBS-FOMMOHAESA-N	1	0	487.505	0.789	50	10	biogenic	JCCARO
COc1c(O)c(C[N@@H+]2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193975	569707288	/nfs/dbraw/zinc/70/72/88/569707288.db2.gz	ZVISHGGRQSHCBS-LZKCXYJBSA-N	1	0	487.505	0.789	50	10	biogenic	JCCARO
COc1c(O)c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622022	569873244	/nfs/dbraw/zinc/87/32/44/569873244.db2.gz	ZVISHGGRQSHCBS-LDXCKNNPSA-N	1	0	487.505	0.789	50	10		JCCARO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](O)C[C@@H]3O[C@@H]1CO[C@@H](C)[C@@H](O)[C@H]1[NH3+]	ZINC000219077600	569883601	/nfs/dbraw/zinc/88/36/01/569883601.db2.gz	XJBOSXHDHNLGHI-QKXJGYABSA-N	1	0	485.489	0.722	50	10		JCCARO
COc1c(O)c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000223880321	569926089	/nfs/dbraw/zinc/92/60/89/569926089.db2.gz	ZVISHGGRQSHCBS-UELOJPDTSA-N	1	0	487.505	0.789	50	10		JCCARO
COc1c(O)c(C[N@@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000223880380	569926103	/nfs/dbraw/zinc/92/61/03/569926103.db2.gz	ZVISHGGRQSHCBS-GIGPFMAYSA-N	1	0	487.505	0.789	50	10		JCCARO
CN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@@H+](C)CCN32)C(=O)N(C)C1=O	ZINC000245325178	570064011	/nfs/dbraw/zinc/06/40/11/570064011.db2.gz	CTVHNTQXJHVYLU-MRXNPFEDSA-N	1	0	495.496	0.106	50	10		JCCARO
C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)cc2)CC1	ZINC000257183613	1067961457	/nfs/dbraw/zinc/96/14/57/1067961457.db2.gz	RTJNIQKGOZLAEQ-FQEVSTJZSA-N	1	0	479.647	0.623	50	10		JCCARO
C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(C)(=O)=O)CCC(=O)NCC3)cc2)CC1	ZINC000257183614	1067659242	/nfs/dbraw/zinc/65/92/42/1067659242.db2.gz	RTJNIQKGOZLAEQ-HXUWFJFHSA-N	1	0	479.647	0.623	50	10		JCCARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CCN(c4cnn(C)c(=O)c4)C3)CC2)cc1	ZINC000581793621	1069910367	/nfs/dbraw/zinc/91/03/67/1069910367.db2.gz	LTSZEGLQERXVJL-IBGZPJMESA-N	1	0	454.575	0.944	50	10		JCCARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CCN(c4cnn(C)c(=O)c4)C3)CC2)cc1	ZINC000581793622	1069910327	/nfs/dbraw/zinc/91/03/27/1069910327.db2.gz	LTSZEGLQERXVJL-LJQANCHMSA-N	1	0	454.575	0.944	50	10		JCCARO