smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NN(C(N)=S)C(=O)/C1=N\[O-]	6796039	343016408	/nfs/dbraw/zinc/01/64/08/343016408.db2.gz	AUMYQUGFWDGBLF-BAQGIRSFSA-N	-1	1	186.196	-0.722	50	30		ABEAMM
C#CCS(=O)(=O)c1nnc[n-]1	9142801	166029817	/nfs/dbraw/zinc/02/98/17/166029817.db2.gz	NXZUDHXXQPBSOY-UHFFFAOYSA-N	-1	1	171.181	-0.788	50	30		ABEAMM
C#CCS(=O)(=O)c1ncn[n-]1	9142801	166029819	/nfs/dbraw/zinc/02/98/19/166029819.db2.gz	NXZUDHXXQPBSOY-UHFFFAOYSA-N	-1	1	171.181	-0.788	50	30		ABEAMM
C#CCS(=O)(=O)c1nc[n-]n1	9142801	166029821	/nfs/dbraw/zinc/02/98/21/166029821.db2.gz	NXZUDHXXQPBSOY-UHFFFAOYSA-N	-1	1	171.181	-0.788	50	30		ABEAMM
C/C(CS(C)(=O)=O)=N/[O-]	100757614	166055704	/nfs/dbraw/zinc/05/57/04/166055704.db2.gz	JETAEKNSVXRJPT-PLNGDYQASA-N	-1	1	151.187	-0.119	50	30		ABEAMM
C/C(CS(C)(=O)=O)=N\[O-]	59842314	166056684	/nfs/dbraw/zinc/05/66/84/166056684.db2.gz	JETAEKNSVXRJPT-SNAWJCMRSA-N	-1	1	151.187	-0.119	50	30		ABEAMM
C=CCn1c(=O)cc([O-])[nH]c1=O	3148916	166177305	/nfs/dbraw/zinc/17/73/05/166177305.db2.gz	FPCPHLUYAHCAKD-UHFFFAOYSA-N	-1	1	168.152	-0.359	50	30	in-vitro	ABEAMM
C=CCn1c(=O)cc([O-])[nH]c1=O	5382836	166208594	/nfs/dbraw/zinc/20/85/94/166208594.db2.gz	HZVMGKIETBBFDH-UHFFFAOYSA-N	-1	1	168.152	-0.572	50	30		ABEAMM
CC(=O)/C(CN(C)C)=N/[O-]	13957022	166232144	/nfs/dbraw/zinc/23/21/44/166232144.db2.gz	ZCDDZFXNXKTHTN-VOTSOKGWSA-N	-1	1	144.174	-0.033	50	30		ABEAMM
CC(=O)/C(CN(C)C)=N\[O-]	100251685	166232275	/nfs/dbraw/zinc/23/22/75/166232275.db2.gz	ZCDDZFXNXKTHTN-SREVYHEPSA-N	-1	1	144.174	-0.033	50	30		ABEAMM
CC(=O)N(O)CCC[P@](=O)([O-])O	3923871	166255600	/nfs/dbraw/zinc/25/56/00/166255600.db2.gz	PKMNDDZSIHLLLI-UHFFFAOYSA-N	-1	1	197.127	-0.208	50	30	biogenic,in-vitro	ABEAMM
CC(C)(C)OC(=O)[N-]S(N)(=O)=O	34414916	166367810	/nfs/dbraw/zinc/36/78/10/166367810.db2.gz	WPCQASPMIALUEE-UHFFFAOYSA-N	-1	1	196.228	-0.081	50	30	in-vitro	ABEAMM
CCOC(=O)/C(N)=N/[O-]	5672512	167317782	/nfs/dbraw/zinc/31/77/82/167317782.db2.gz	QGYKRMZPOOILBA-UHFFFAOYSA-N	-1	1	132.119	-0.704	50	30	in-vitro	ABEAMM
CON=Cc1c[n-][nH]c1=O	100925899	168074987	/nfs/dbraw/zinc/07/49/87/168074987.db2.gz	JILSJCGSBGHKRN-XIRLSSTHSA-N	-1	1	141.130	-0.650	50	30		ABEAMM
CON=Cc1c(C)[n-][nH]c1=O	100925906	168075045	/nfs/dbraw/zinc/07/50/45/168075045.db2.gz	OCQKPIBUGFFOPC-SOKWOWHQSA-N	-1	1	155.157	-0.260	50	30		ABEAMM
CON=Cc1c(C)[n-][nH]c1=O	100925903	168075515	/nfs/dbraw/zinc/07/55/15/168075515.db2.gz	OCQKPIBUGFFOPC-ORBGIKNASA-N	-1	1	155.157	-0.260	50	30		ABEAMM
CON=Cc1c[n-][nH]c1=O	100925897	168075828	/nfs/dbraw/zinc/07/58/28/168075828.db2.gz	JILSJCGSBGHKRN-DMEVQGBNSA-N	-1	1	141.130	-0.650	50	30		ABEAMM
COC(=O)Cc1cc(=O)o[n-]1	100156491	168086112	/nfs/dbraw/zinc/08/61/12/168086112.db2.gz	WKVDPSIRIKEXPH-UHFFFAOYSA-N	-1	1	157.125	-0.148	50	30		ABEAMM
N#CC[N-]C(=O)C(F)F	95883360	169097109	/nfs/dbraw/zinc/09/71/09/169097109.db2.gz	QGPBCNIUUKYCDG-UHFFFAOYSA-N	-1	1	134.085	-0.109	50	30		ABEAMM
N#C[C@H](CN)C(=O)[O-]	64370266	169109861	/nfs/dbraw/zinc/10/98/61/169109861.db2.gz	XYOVPXAWSITHJE-VKHMYHEASA-N	-1	1	114.104	-0.831	50	30	in-vitro	ABEAMM
N#Cc1cc(C(=O)[O-])c(N)[nH]c1=O	3888503	169116038	/nfs/dbraw/zinc/11/60/38/169116038.db2.gz	WSSUAZKRKXPQHH-UHFFFAOYSA-N	-1	1	179.135	-0.473	50	30	in-vitro	ABEAMM
N#Cc1ccc(C(=O)[O-])[nH]c1=O	45792993	169119538	/nfs/dbraw/zinc/11/95/38/169119538.db2.gz	PTUAASBTCYJUSK-UHFFFAOYSA-N	-1	1	164.120	-0.055	50	30	in-vitro	ABEAMM
Nc1nc(/C(=N/O)C(=O)[O-])cs1	6661600	169304431	/nfs/dbraw/zinc/30/44/31/169304431.db2.gz	URGSBEYHHRKMJL-BAQGIRSFSA-N	-1	1	187.180	-0.012	50	30		ABEAMM
[O-]/N=C/C=N/O	18120428	169314184	/nfs/dbraw/zinc/31/41/84/169314184.db2.gz	LJHFIVQEAFAURQ-ZPUQHVIOSA-N	-1	1	88.066	-0.094	50	30		ABEAMM
O=C(/C=N/[O-])NCCCn1ccnc1	2201395	169316060	/nfs/dbraw/zinc/31/60/60/169316060.db2.gz	LWMFQSCWZHDRNC-IZZDOVSWSA-N	-1	1	196.210	-0.151	50	30		ABEAMM
O=C1C=CC(=O)N1[O-]	2141013	169367218	/nfs/dbraw/zinc/36/72/18/169367218.db2.gz	BUXKULRFRATXSI-UHFFFAOYSA-N	-1	1	113.072	-0.699	50	30	in-vitro	ABEAMM
O=C1[N-]C(=O)C(=NO)C(=O)N1	5783670	169384221	/nfs/dbraw/zinc/38/42/21/169384221.db2.gz	JMUJZTASUDOAGC-UHFFFAOYSA-N	-1	1	157.085	-0.977	50	30	in-vitro	ABEAMM
O=c1[nH][n-]cc1C=NO	100922965	169388350	/nfs/dbraw/zinc/38/83/50/169388350.db2.gz	RLXHXUDAFOAABE-IXVSRTFBSA-N	-1	1	127.103	-0.822	50	30		ABEAMM
O=c1[nH][n-]cc1C=NO	100922966	169388583	/nfs/dbraw/zinc/38/85/83/169388583.db2.gz	RLXHXUDAFOAABE-STCDTUNCSA-N	-1	1	127.103	-0.822	50	30		ABEAMM
O=CC(=C[O-])c1ccncn1	100000519	169395540	/nfs/dbraw/zinc/39/55/40/169395540.db2.gz	BQJUGEYYDDLNKB-UHFFFAOYSA-N	-1	1	150.137	-0.042	50	30	in-vitro	ABEAMM
O=CC(=C[O-])n1cc([N+](=O)[O-])cn1	1103248	169395959	/nfs/dbraw/zinc/39/59/59/169395959.db2.gz	BWLKVNQNFMXQEL-UHFFFAOYSA-N	-1	1	183.123	-0.270	50	30		ABEAMM
O=CC(=C[O-])c1cnccn1	100000515	169395982	/nfs/dbraw/zinc/39/59/82/169395982.db2.gz	JMZSRARKHGBIFL-UHFFFAOYSA-N	-1	1	150.137	-0.042	50	30	in-vitro	ABEAMM
N#CCCNCCC(=O)[O-]	41620071	171083970	/nfs/dbraw/zinc/08/39/70/171083970.db2.gz	AEQDMURQYWZFNX-UHFFFAOYSA-N	-1	1	142.158	-0.036	50	30		ABEAMM
N#C[C@@H](CN)C(=O)[O-]	64370267	171104137	/nfs/dbraw/zinc/10/41/37/171104137.db2.gz	XYOVPXAWSITHJE-GSVOUGTGSA-N	-1	1	114.104	-0.831	50	30	in-vitro	ABEAMM
CN1C(=N)/C(=N/[O-])C(=O)N(C)C1=O	1654171	342954578	/nfs/dbraw/zinc/95/45/78/342954578.db2.gz	RXJMQEAZFSRRPW-JBPMQUGUSA-N	-1	1	184.155	-0.682	50	30		ABEAMM
C[C@H]1O[C@H]1[P@](=O)([O-])O	1722376	342962406	/nfs/dbraw/zinc/96/24/06/342962406.db2.gz	YMDXZJFXQJVXBF-GBXIJSLDSA-N	-1	1	138.059	-0.091	50	30	biogenic,in-man	ABEAMM
C[C@H]1O[C@@H]1[P@](=O)([O-])O	1722374	342962538	/nfs/dbraw/zinc/96/25/38/342962538.db2.gz	YMDXZJFXQJVXBF-PWNYCUMCSA-N	-1	1	138.059	-0.091	50	30	in-man	ABEAMM
CC1=NNC(=O)/C1=N\[O-]	17058625	343045907	/nfs/dbraw/zinc/04/59/07/343045907.db2.gz	FRFUQFYJLUNMDO-UHFFFAOYSA-N	-1	1	127.103	-0.678	50	30		ABEAMM
Cc1ncc(C#N)c(=O)[n-]1	17378342	343046944	/nfs/dbraw/zinc/04/69/44/343046944.db2.gz	GSPKYRXUBCRKIF-UHFFFAOYSA-N	-1	1	135.126	-0.050	50	30		ABEAMM
C#CC[NH+](CC(=O)[O-])CC(=O)[O-]	59238108	343343320	/nfs/dbraw/zinc/34/33/20/343343320.db2.gz	PJZLRSBZQYZNOL-UHFFFAOYSA-N	-1	1	171.152	-0.909	50	30		ABEAMM
C=C(C[P@](=O)([O-])O)C(=O)OC	64549505	343407655	/nfs/dbraw/zinc/40/76/55/343407655.db2.gz	OCAMAQVVROGPGJ-UHFFFAOYSA-N	-1	1	180.096	-0.107	50	30	in-vitro	ABEAMM
Cc1nnsc1/C(N)=N/[O-]	91695985	343678746	/nfs/dbraw/zinc/67/87/46/343678746.db2.gz	CUIHLNVITGSTHN-UHFFFAOYSA-N	-1	1	158.186	-0.059	50	30		ABEAMM
Cc1[n-][nH]c(=O)c1C=NO	100925888	343721127	/nfs/dbraw/zinc/72/11/27/343721127.db2.gz	DAYGIUIWSBPBJU-YUPOIEMOSA-N	-1	1	141.130	-0.432	50	30		ABEAMM
Cc1[n-][nH]c(=O)c1C=NO	100925887	343721177	/nfs/dbraw/zinc/72/11/77/343721177.db2.gz	DAYGIUIWSBPBJU-BPWSCZNPSA-N	-1	1	141.130	-0.432	50	30		ABEAMM
CC(=O)C(C=O)=C(C)[O-]	106522616	343738228	/nfs/dbraw/zinc/73/82/28/343738228.db2.gz	GJSXKXYAFKZUQY-UHFFFAOYSA-N	-1	1	128.127	-0.021	50	30		ABEAMM
C[C@@H]1O[C@H]1[P@](=O)([O-])O	1722375	351297700	/nfs/dbraw/zinc/29/77/00/351297700.db2.gz	YMDXZJFXQJVXBF-HRFVKAFMSA-N	-1	1	138.059	-0.091	50	30	in-man,metabolite	ABEAMM
N#CCc1nnn[n-]1	12362029	1424072474	/nfs/dbraw/zinc/07/24/74/1424072474.db2.gz	XONQDQHBPSHLPD-UHFFFAOYSA-N	-1	1	109.092	-0.734	50	30		ABEAMM