smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N(CC)CC)[C@H]1O	ZINC000012483722	276901919	/nfs/dbraw/zinc/90/19/19/276901919.db2.gz	XDQCTMHLIFUWCT-NJMOYASZSA-N	0	1	299.371	-0.333	40	30	biogenic,in-vitro	CBEBMN
CNC(=O)CN1CCc2c(CNC(=O)CC#N)n[nH]c2C1	ZINC000096084131	185091810	/nfs/dbraw/zinc/09/18/10/185091810.db2.gz	PTQVYZAOZHSUPU-UHFFFAOYSA-N	0	1	290.327	-0.956	40	30		CBEBMN
[NH3+][C@@H](CCCCN1[C@@H](C=O)CC[C@@H]1CO)C(=O)[O-]	ZINC000263619588	220261388	/nfs/dbraw/zinc/26/13/88/220261388.db2.gz	ZKXCGDKQGVGXIB-MXWKQRLJSA-N	0	1	258.318	-0.407	40	30		CBEBMN
O=C([O-])c1ccc(/C=N/N(CCO)C2=[NH+]CCN2)cc1	ZINC000001645668	351304979	/nfs/dbraw/zinc/30/49/79/351304979.db2.gz	VQTOORIKHCNTFJ-CXUHLZMHSA-N	0	1	276.296	-0.028	40	30		CBEBMN
O=S1(=O)C[C@H](O)[C@@H](NCC/N=C/c2ccncc2)C1	ZINC000005906151	170153065	/nfs/dbraw/zinc/15/30/65/170153065.db2.gz	KQEMUHACAPHLBH-CUJVOCRZSA-N	0	1	283.353	-0.752	40	30		CBEBMN
O=S1(=O)C[C@H](NCC/N=C/c2ccncc2)[C@H](O)C1	ZINC000005906156	170153146	/nfs/dbraw/zinc/15/31/46/170153146.db2.gz	KQEMUHACAPHLBH-LWXDJZAGSA-N	0	1	283.353	-0.752	40	30		CBEBMN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCC2)[C@H]1O	ZINC000012529665	351334204	/nfs/dbraw/zinc/33/42/04/351334204.db2.gz	NODCTNPTYKGART-NJMOYASZSA-N	0	1	297.355	-0.579	40	30	biogenic,in-vitro	CBEBMN
O=C([O-])c1ccccc1/C=N/N(CCO)C1=[NH+]CCN1	ZINC000001645667	295991283	/nfs/dbraw/zinc/99/12/83/295991283.db2.gz	DDTCBWSQOLNZAX-CXUHLZMHSA-N	0	1	276.296	-0.028	40	30		CBEBMN
O=C([O-])c1ccc(/C=N\N(CCO)C2=[NH+]CCN2)cc1	ZINC000006006956	304232447	/nfs/dbraw/zinc/23/24/47/304232447.db2.gz	VQTOORIKHCNTFJ-SXGWCWSVSA-N	0	1	276.296	-0.028	40	30		CBEBMN
O=S1(=O)C[C@H](O)[C@H](NCC/N=C/c2ccccc2)C1	ZINC000005899276	170152275	/nfs/dbraw/zinc/15/22/75/170152275.db2.gz	YIPBWEKAMSCIRL-NCRBREQGSA-N	0	1	282.365	-0.147	40	30		CBEBMN
O=S1(=O)C[C@H](O)[C@H](NCC/N=C/c2ccoc2)C1	ZINC000005906405	170153325	/nfs/dbraw/zinc/15/33/25/170153325.db2.gz	URDARHCOXKNPKU-DSSBGTQQSA-N	0	1	272.326	-0.554	40	30		CBEBMN
C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COCC(=O)[O-]	ZINC000008300661	560108050	/nfs/dbraw/zinc/10/80/50/560108050.db2.gz	BFNDAJDAKFHOKF-SDDRHHMPSA-N	0	1	280.324	-0.453	40	30	biogenic,in-vitro	CBEBMN
[NH3+][C@@H](CCCCN1[C@@H](C=O)CC[C@H]1CO)C(=O)[O-]	ZINC000209812726	372866885	/nfs/dbraw/zinc/86/68/85/372866885.db2.gz	ZKXCGDKQGVGXIB-VWYCJHECSA-N	0	1	258.318	-0.407	40	30		CBEBMN
[NH3+][C@@H](CCCCN1[C@@H](CO)CC[C@H]1C=O)C(=O)[O-]	ZINC000263619587	372914297	/nfs/dbraw/zinc/91/42/97/372914297.db2.gz	ZKXCGDKQGVGXIB-AXFHLTTASA-N	0	1	258.318	-0.407	40	30		CBEBMN
O=S1(=O)C[C@@H](O)[C@H](NCC/N=C/c2ccccc2)C1	ZINC000005899279	170152217	/nfs/dbraw/zinc/15/22/17/170152217.db2.gz	YIPBWEKAMSCIRL-SHFBUDTHSA-N	0	1	282.365	-0.147	40	30		CBEBMN
CN(C)CCNC(=O)c1cccc(C(=O)N=C(N)N)c1	ZINC000252499929	372897478	/nfs/dbraw/zinc/89/74/78/372897478.db2.gz	SJGFFXXCFGEGGX-UHFFFAOYSA-N	0	1	277.328	-0.608	40	30		CBEBMN
O=C([O-])c1ccccc1/C=N\N(CCO)C1=[NH+]CCN1	ZINC000006006955	304267065	/nfs/dbraw/zinc/26/70/65/304267065.db2.gz	DDTCBWSQOLNZAX-SXGWCWSVSA-N	0	1	276.296	-0.028	40	30		CBEBMN
CC(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	ZINC000077263833	177246549	/nfs/dbraw/zinc/24/65/49/177246549.db2.gz	GARWTNUFFXTHEF-KFWWJZLASA-N	0	1	289.335	-0.088	40	30	biogenic,in-vitro	CBEBMN
O=S1(=O)C[C@@H](O)[C@H](NCC/N=C/c2ccncc2)C1	ZINC000005906146	170153192	/nfs/dbraw/zinc/15/31/92/170153192.db2.gz	KQEMUHACAPHLBH-CDXFXEMCSA-N	0	1	283.353	-0.752	40	30		CBEBMN
O=S1(=O)C[C@H](O)[C@@H](NCC/N=C/c2ccccc2)C1	ZINC000005899288	170151902	/nfs/dbraw/zinc/15/19/02/170151902.db2.gz	YIPBWEKAMSCIRL-CRFVKXMPSA-N	0	1	282.365	-0.147	40	30		CBEBMN
CN(C)[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O	ZINC000004897289	351322716	/nfs/dbraw/zinc/32/27/16/351322716.db2.gz	HZVYQMHRWVQRJD-RBXMUDONSA-N	0	1	251.304	-0.941	40	30		CBEBMN
O=S1(=O)C[C@H](NCC/N=C/c2ccccc2)[C@H](O)C1	ZINC000005899291	170151879	/nfs/dbraw/zinc/15/18/79/170151879.db2.gz	YIPBWEKAMSCIRL-RQFBLELKSA-N	0	1	282.365	-0.147	40	30		CBEBMN
C#CCNC(=O)[C@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O	ZINC000030879195	275384324	/nfs/dbraw/zinc/38/43/24/275384324.db2.gz	QAEOWIKEOLVRSG-IHRRRGAJSA-N	0	1	296.367	-0.633	40	30	biogenic,in-vitro	CBEBMN
CN(C)[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O	ZINC000004897286	326812813	/nfs/dbraw/zinc/81/28/13/326812813.db2.gz	HZVYQMHRWVQRJD-XAVMHZPKSA-N	0	1	251.304	-0.941	40	30		CBEBMN
O=S1(=O)C[C@H](O)[C@@H](NCC/N=C/c2ccoc2)C1	ZINC000005906424	170153358	/nfs/dbraw/zinc/15/33/58/170153358.db2.gz	URDARHCOXKNPKU-RRFMWMSESA-N	0	1	272.326	-0.554	40	30		CBEBMN
N#Cc1cc2c([nH]c1=O)CCC(=CNCCO)C2=O	ZINC000003157297	351312661	/nfs/dbraw/zinc/31/26/61/351312661.db2.gz	BRXFLYPYSSPYRT-FPLPWBNLSA-N	0	1	259.265	-0.159	40	30		CBEBMN
[NH3+][C@@H](CCCCN1[C@H](C=O)CC[C@H]1CO)C(=O)[O-]	ZINC000209812756	372866662	/nfs/dbraw/zinc/86/66/62/372866662.db2.gz	ZKXCGDKQGVGXIB-DCAQKATOSA-N	0	1	258.318	-0.407	40	30		CBEBMN
CN(C)[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O	ZINC000004897287	326812725	/nfs/dbraw/zinc/81/27/25/326812725.db2.gz	HZVYQMHRWVQRJD-MAUMQABQSA-N	0	1	251.304	-0.941	40	30		CBEBMN
O=C[C@@H](O)[C@@H](O)C(CO)NNc1ccccc1[N+](=O)[O-]	ZINC000255965917	566838375	/nfs/dbraw/zinc/83/83/75/566838375.db2.gz	BXKCHSGKQBDYBI-MNOVXSKESA-N	0	1	285.256	-0.931	40	30		CBEBMN
C=CCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+]2CCOCC2)c1=O	ZINC000222653812	352241924	/nfs/dbraw/zinc/24/19/24/352241924.db2.gz	IYZHGQMQINYTKA-UHFFFAOYSA-N	0	1	295.295	-0.747	40	30		CBEBMN
O=S1(=O)C[C@@H](O)[C@H](NCC/N=C/c2ccoc2)C1	ZINC000005906411	170153237	/nfs/dbraw/zinc/15/32/37/170153237.db2.gz	URDARHCOXKNPKU-XPQJHZRLSA-N	0	1	272.326	-0.554	40	30		CBEBMN
O=S1(=O)C[C@H](O)[C@H](NCC/N=C/c2ccncc2)C1	ZINC000005906142	170153244	/nfs/dbraw/zinc/15/32/44/170153244.db2.gz	KQEMUHACAPHLBH-INGDVHDHSA-N	0	1	283.353	-0.752	40	30		CBEBMN
CN(C)[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OS(C)(=O)=O	ZINC000004897288	326812774	/nfs/dbraw/zinc/81/27/74/326812774.db2.gz	HZVYQMHRWVQRJD-BZNPZCIMSA-N	0	1	251.304	-0.941	40	30		CBEBMN
O=S1(=O)C[C@H](NCC/N=C/c2ccoc2)[C@H](O)C1	ZINC000005906433	170153069	/nfs/dbraw/zinc/15/30/69/170153069.db2.gz	URDARHCOXKNPKU-YDZPGJJXSA-N	0	1	272.326	-0.554	40	30		CBEBMN
N/C(=N\O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000012374559	351332517	/nfs/dbraw/zinc/33/25/17/351332517.db2.gz	ODFQAPHPLUSKJM-UHFFFAOYSA-N	0	1	258.259	-0.981	40	30		CBEBMN