smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)O[C@H]1C[C@@H]2[C@H](O)CC[C@H]1[N@H+]2C	33831068	560088527	/nfs/dbraw/zinc/08/85/27/560088527.db2.gz	AWNIWHJFGMITKE-KYXWUPHJSA-N	1	1	199.250	0.146	1	0	biogenic,in-vitro	ACAFMO
COC1=C(OC)C[N@@H+](C)C=C1	13372444	560215231	/nfs/dbraw/zinc/21/52/31/560215231.db2.gz	MYDYIGNXMHUFGM-UHFFFAOYSA-N	1	1	155.197	0.950	1	0	biogenic,in-vitro	ACAFMO
COC1=C(OC)C[N@H+](C)C=C1	13372444	560215232	/nfs/dbraw/zinc/21/52/32/560215232.db2.gz	MYDYIGNXMHUFGM-UHFFFAOYSA-N	1	1	155.197	0.950	1	0	biogenic,in-vitro	ACAFMO
C[N@H+]1CC[C@@H](Oc2cncnc2)C1	26664846	1169060815	/nfs/dbraw/zinc/06/08/15/1169060815.db2.gz	DIHFLFNEOOHLIQ-MRVPVSSYSA-N	1	1	179.223	0.560	1	0		ACAFMO
C[N@H+]1CC[C@H](Oc2cncnc2)C1	26664851	1169061473	/nfs/dbraw/zinc/06/14/73/1169061473.db2.gz	DIHFLFNEOOHLIQ-QMMMGPOBSA-N	1	1	179.223	0.560	1	0		ACAFMO
C[N@H+]1[C@H]2CCC[C@]1(O)CC2	900491	571679374	/nfs/dbraw/zinc/67/93/74/571679374.db2.gz	BKWVNPXVPQOROM-YUMQZZPRSA-N	1	1	141.214	0.953	1	0	endogenous,in-man	ACAFMO
CC1=[NH+][C@H]2CCSC[C@@H]2C(=O)N1	28526546	581094399	/nfs/dbraw/zinc/09/43/99/581094399.db2.gz	MWNZUHRKNPCRKY-BQBZGAKWSA-N	1	1	184.264	0.656	1	0		ACAFMO
CC1=[NH+][C@H]2CCSC[C@H]2C(=O)N1	28526548	581094428	/nfs/dbraw/zinc/09/44/28/581094428.db2.gz	MWNZUHRKNPCRKY-RQJHMYQMSA-N	1	1	184.264	0.656	1	0		ACAFMO
CC1=[NH+][C@@H]2CCSC[C@H]2C(=O)N1	28526547	581094456	/nfs/dbraw/zinc/09/44/56/581094456.db2.gz	MWNZUHRKNPCRKY-RNFRBKRXSA-N	1	1	184.264	0.656	1	0		ACAFMO
CC1=[NH+][C@@H]2CCSC[C@@H]2C(=O)N1	28526545	581094469	/nfs/dbraw/zinc/09/44/69/581094469.db2.gz	MWNZUHRKNPCRKY-NKWVEPMBSA-N	1	1	184.264	0.656	1	0		ACAFMO
CCC12CN3CC[N@@H+](CC(C3)[C@H]1O)C2	22874062	343082973	/nfs/dbraw/zinc/08/29/73/343082973.db2.gz	NPDDLKZIGVJINF-HSOILSAZSA-N	1	1	196.294	0.005	3	0		ACAFMO
C1=C[NH+]=CC1	38190844	166076645	/nfs/dbraw/zinc/07/66/45/166076645.db2.gz	VXIKDBJPBRMXBP-UHFFFAOYSA-N	1	1	67.091	0.975	1	0	in-vitro	ACAFMO
C1CC[N@@H+]2C[C@@H]3CON[C@H]3[C@H]2C1	263601583	166091226	/nfs/dbraw/zinc/09/12/26/166091226.db2.gz	LHHRBIWZPVNRDS-IWSPIJDZSA-N	1	1	168.240	0.374	1	0		ACAFMO
C1CC[N@@H+]2C[C@@H]3CON[C@H]3[C@@H]2C1	263601582	166091891	/nfs/dbraw/zinc/09/18/91/166091891.db2.gz	LHHRBIWZPVNRDS-HRDYMLBCSA-N	1	1	168.240	0.374	1	0		ACAFMO
C1CN2CCC[NH+](C1)C2	19327055	166095999	/nfs/dbraw/zinc/09/59/99/166095999.db2.gz	HYTQTNKKOHXGKR-UHFFFAOYSA-N	1	1	126.203	0.355	1	0	in-vitro	ACAFMO
C=Cn1nnc(C2=CCC[N@H+](C)C2)n1	13739821	166226210	/nfs/dbraw/zinc/22/62/10/166226210.db2.gz	UDJLPNPMOSITJT-UHFFFAOYSA-N	1	1	191.238	0.493	1	0		ACAFMO
CC(=O)N1C[C@@H]2C[C@H](C1)C[N@@H+](C)C2	103243613	166267284	/nfs/dbraw/zinc/26/72/84/166267284.db2.gz	SHEHHGYDWAHSHH-AOOOYVTPSA-N	1	1	182.267	0.416	1	0		ACAFMO
CC(=O)O[C@@H]1C[C@@H]2C[C@H]1C[N@@H+]2C	95613088	166290446	/nfs/dbraw/zinc/29/04/46/166290446.db2.gz	QDLIBTCSVUNEMX-XHNCKOQMSA-N	1	1	169.224	0.642	1	0		ACAFMO
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[N@@H+](C)C2	26279157	166290495	/nfs/dbraw/zinc/29/04/95/166290495.db2.gz	RUJWXIZWLKRTGN-HRDYMLBCSA-N	1	1	169.224	0.642	1	0		ACAFMO
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1C[N@@H+]2C	13456312	166291216	/nfs/dbraw/zinc/29/12/16/166291216.db2.gz	QDLIBTCSVUNEMX-IWSPIJDZSA-N	1	1	169.224	0.642	1	0		ACAFMO
CC(=O)O[C@H]1C[C@@H]2C[C@H]1C[N@@H+]2C	95553017	166293030	/nfs/dbraw/zinc/29/30/30/166293030.db2.gz	QDLIBTCSVUNEMX-CIUDSAMLSA-N	1	1	169.224	0.642	1	0		ACAFMO
CC(=O)O[C@H]1C[C@H]2C[C@@H]1[N@@H+](C)C2	36288999	166293074	/nfs/dbraw/zinc/29/30/74/166293074.db2.gz	RUJWXIZWLKRTGN-VGMNWLOBSA-N	1	1	169.224	0.642	1	0		ACAFMO
CC(=O)O[C@H]1C[C@H]2C[C@@H]1C[N@@H+]2C	13456315	166293081	/nfs/dbraw/zinc/29/30/81/166293081.db2.gz	QDLIBTCSVUNEMX-HLTSFMKQSA-N	1	1	169.224	0.642	1	0		ACAFMO
CC[N@@H+](C)Cc1cnc(C)nc1N	5839322	167145937	/nfs/dbraw/zinc/14/59/37/167145937.db2.gz	UMZINNCUCWRLDQ-UHFFFAOYSA-N	1	1	180.255	0.819	1	0	in-vivo	ACAFMO
CCN1C(=O)O[C@]2(CC[N@@H+](C)C2)C1=O	13832505	167198963	/nfs/dbraw/zinc/19/89/63/167198963.db2.gz	LUQZBZMWGAGZAU-VIFPVBQESA-N	1	1	198.222	0.059	1	0		ACAFMO
CCN1C(=O)O[C@@]2(CC[N@@H+](C)C2)C1=O	13832504	167198987	/nfs/dbraw/zinc/19/89/87/167198987.db2.gz	LUQZBZMWGAGZAU-SECBINFHSA-N	1	1	198.222	0.059	1	0		ACAFMO
CC[N@H+]1C[C@H]2C[C@H](CN(C(C)=O)C2)C1	103243615	167227866	/nfs/dbraw/zinc/22/78/66/167227866.db2.gz	UPMLHDQEUSGTQG-PHIMTYICSA-N	1	1	196.294	0.807	1	0		ACAFMO
COC(=O)[C@@H]1C[C@@H]2C[C@H]1[N@@H+](C)C2	27553728	168112142	/nfs/dbraw/zinc/11/21/42/168112142.db2.gz	JJISWFXKBUVDJO-BWZBUEFSSA-N	1	1	169.224	0.500	1	0		ACAFMO
COC(=O)[C@@H]1C[C@H]2C[C@@H]1[N@@H+](C)C2	27553723	168112956	/nfs/dbraw/zinc/11/29/56/168112956.db2.gz	JJISWFXKBUVDJO-RNJXMRFFSA-N	1	1	169.224	0.500	1	0		ACAFMO
COC(=O)[C@H]1C[C@H]2C[C@@H]1[N@@H+](C)C2	27553725	168122238	/nfs/dbraw/zinc/12/22/38/168122238.db2.gz	JJISWFXKBUVDJO-FXQIFTODSA-N	1	1	169.224	0.500	1	0		ACAFMO
COC(=O)[C@H]1[C@H]2CCC[N@H+]2C[C@@]1(C)O	6469367	168124814	/nfs/dbraw/zinc/12/48/14/168124814.db2.gz	LADVYSUMGRTFSZ-NQMVMOMDSA-N	1	1	199.250	0.005	1	0	endogenous,in-man	ACAFMO
COC1=NO[C@@H]([C@@H]2CCC[N@H+]2C)C1	66259517	168146561	/nfs/dbraw/zinc/14/65/61/168146561.db2.gz	ZEDLJHYUUZMPBO-JGVFFNPUSA-N	1	1	184.239	0.829	1	0		ACAFMO
COc1noc2c1CC[N@@H+](C)CC2	95589417	168290946	/nfs/dbraw/zinc/29/09/46/168290946.db2.gz	CDQYOYMCJUJUGK-UHFFFAOYSA-N	1	1	182.223	0.714	1	0		ACAFMO
NC[C@@H](O)[NH2+][C@@H]1C=CCCCCC1	169330812	169204779	/nfs/dbraw/zinc/20/47/79/169204779.db2.gz	YUGSZDSFLQDKQA-NXEZZACHSA-N	1	1	184.283	0.742	1	0		ACAFMO
NC[C@H](O)[NH2+][C@@H]1C=CCCCCC1	169330816	169214090	/nfs/dbraw/zinc/21/40/90/169214090.db2.gz	YUGSZDSFLQDKQA-ZJUUUORDSA-N	1	1	184.283	0.742	1	0		ACAFMO
[NH3+]Cc1cnn(O)c1Cl	95593317	169227226	/nfs/dbraw/zinc/22/72/26/169227226.db2.gz	XLQSRTOHPZFYPV-UHFFFAOYSA-N	1	1	147.565	0.233	1	0		ACAFMO
[NH3+][C@H]1Cc2ccccc2C[C@H](O)C1=O	101705705	169279352	/nfs/dbraw/zinc/27/93/52/169279352.db2.gz	FCBGYAWEDJSZGV-UWVGGRQHSA-N	1	1	191.230	0.043	1	0		ACAFMO
[NH3+][C@H]1Cc2ccccc2C[C@@H](O)C1=O	96286135	169279541	/nfs/dbraw/zinc/27/95/41/169279541.db2.gz	FCBGYAWEDJSZGV-VHSXEESVSA-N	1	1	191.230	0.043	1	0		ACAFMO
CN(C)C(=O)C1=CC[C@@H]2CC[C@H]1[N@H+]2C	13519454	171027302	/nfs/dbraw/zinc/02/73/02/171027302.db2.gz	VGGDVVLFUCNPST-PSASIEDQSA-N	1	1	194.278	0.868	1	0		ACAFMO
Cn1ncc(C2=CCC[N@@H+](C)C2)n1	13739809	171028099	/nfs/dbraw/zinc/02/80/99/171028099.db2.gz	BOOLVSGWJUFBES-UHFFFAOYSA-N	1	1	178.239	0.534	1	0		ACAFMO
CN(C)C(=O)OC1=CC[N@@H+](C)CC1	13651358	171028265	/nfs/dbraw/zinc/02/82/65/171028265.db2.gz	HYXALWQOUGCQLC-UHFFFAOYSA-N	1	1	184.239	0.904	1	0		ACAFMO
CN(C)C(=O)C1=CC[C@H]2CC[C@@H]1[N@H+]2C	26163890	171044295	/nfs/dbraw/zinc/04/42/95/171044295.db2.gz	VGGDVVLFUCNPST-WPRPVWTQSA-N	1	1	194.278	0.868	1	0		ACAFMO
CCC12CN3CC[N@@H+](CC(C3)[C@@H]1O)C2	19369043	371625208	/nfs/dbraw/zinc/62/52/08/371625208.db2.gz	NPDDLKZIGVJINF-YVNMAJEFSA-N	1	1	196.294	0.005	3	0		ACAFMO