smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000002539694	372761810	/nfs/dbraw/zinc/76/18/10/372761810.db2.gz	MIAKOEWBCMPCQR-KNZXXDILSA-N	0	0	271.269	-1.553	40	10		CACBRN
[N-]=[N+]=N[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	ZINC000004521172	372770648	/nfs/dbraw/zinc/77/06/48/372770648.db2.gz	MRUKYOQQKHNMFI-ZAKLUEHWSA-N	0	0	269.217	-1.534	40	10		CACBRN
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000034405558	372813635	/nfs/dbraw/zinc/81/36/35/372813635.db2.gz	JEIPQKWFUIEONT-LKHWLPBLSA-N	0	0	283.244	-1.225	40	10		CACBRN
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000034405559	372815202	/nfs/dbraw/zinc/81/52/02/372815202.db2.gz	JEIPQKWFUIEONT-XZMZPDFPSA-N	0	0	283.244	-1.225	40	10		CACBRN
[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000011582470	373020342	/nfs/dbraw/zinc/02/03/42/373020342.db2.gz	AWEWMNDSGXRWGS-NRFSWKIWSA-N	0	0	287.207	-1.395	40	10		CACBRN
[N-]=[N+]=N[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000004521169	373495518	/nfs/dbraw/zinc/49/55/18/373495518.db2.gz	MRUKYOQQKHNMFI-IHBLQFBFSA-N	0	0	269.217	-1.534	40	10		CACBRN
N#[N+]C=C([O-])CCN(CCC([O-])=C[N+]#N)[N+](=O)[O-]	ZINC000004771311	170014661	/nfs/dbraw/zinc/01/46/61/170014661.db2.gz	LQNBLFFEQROTRQ-UHFFFAOYSA-N	0	0	254.206	-1.000	40	10		CACBRN
N#[N+]C1=C([O-])NC(=O)N2[C@H]3C[C@@H](O)[C@@H](CO[C@H]12)O3	ZINC000004802723	170019189	/nfs/dbraw/zinc/01/91/89/170019189.db2.gz	GQLWHQCAGAAEES-AFCXAGJDSA-N	0	0	254.202	-1.959	40	10		CACBRN
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000006069520	170173619	/nfs/dbraw/zinc/17/36/19/170173619.db2.gz	JEIPQKWFUIEONT-JVZYCSMKSA-N	0	0	283.244	-1.225	40	10		CACBRN
[N-]=[N+]=N[C@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000017261182	170731356	/nfs/dbraw/zinc/73/13/56/170731356.db2.gz	MRUKYOQQKHNMFI-APTPUMFKSA-N	0	0	269.217	-1.534	40	10		CACBRN
[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000230402130	304849452	/nfs/dbraw/zinc/84/94/52/304849452.db2.gz	MRUKYOQQKHNMFI-JBBNEOJLSA-N	0	0	269.217	-1.534	40	10		CACBRN
C[C@H](O)[C@H](O)C(=O)[C@H](O)C1NNC(S)NN1	ZINC000248240063	334297409	/nfs/dbraw/zinc/29/74/09/334297409.db2.gz	AWXNSOFCXAIZMQ-KLVWXMOXSA-N	0	0	252.296	-3.737	40	10		CACBRN
C[C@@H](O)[C@@H](O)C(=O)[C@H](O)C1NNC(S)NN1	ZINC000005357734	533793466	/nfs/dbraw/zinc/79/34/66/533793466.db2.gz	AWXNSOFCXAIZMQ-MBMOQRBOSA-N	0	0	252.296	-3.737	40	10		CACBRN
C[C@@H](O)[C@H](O)C(=O)[C@H](O)C1NNC(S)NN1	ZINC000005357624	533830974	/nfs/dbraw/zinc/83/09/74/533830974.db2.gz	AWXNSOFCXAIZMQ-STGXQOJASA-N	0	0	252.296	-3.737	40	10		CACBRN
[N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000170591406	570281708	/nfs/dbraw/zinc/28/17/08/570281708.db2.gz	AWEWMNDSGXRWGS-UNGCPHIMSA-N	0	0	287.207	-1.395	40	10		CACBRN
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000085345456	179028449	/nfs/dbraw/zinc/02/84/49/179028449.db2.gz	JEIPQKWFUIEONT-JXOAFFINSA-N	0	0	283.244	-1.225	40	10		CACBRN
Nc1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000003870958	372768470	/nfs/dbraw/zinc/76/84/70/372768470.db2.gz	MIAKOEWBCMPCQR-KQSJRHEJSA-N	0	0	271.269	-1.553	40	10		CACBRN
[N-]=[N+]=N[C@H]1[C@H](O)[C@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000004521171	372770315	/nfs/dbraw/zinc/77/03/15/372770315.db2.gz	MRUKYOQQKHNMFI-JPCMASIJSA-N	0	0	269.217	-1.534	40	10		CACBRN
Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000033358902	372812861	/nfs/dbraw/zinc/81/28/61/372812861.db2.gz	MIAKOEWBCMPCQR-LDMBFOFVSA-N	0	0	271.269	-1.553	40	10	in-vitro	CACBRN
C[C@H](O)[C@H](O)C(=O)[C@@H](O)C1NNC(S)NN1	ZINC000016322555	373028476	/nfs/dbraw/zinc/02/84/76/373028476.db2.gz	AWXNSOFCXAIZMQ-QMKXCQHVSA-N	0	0	252.296	-3.737	40	10		CACBRN
NC(=O)c1c(/N=N/c2no[n+]([O-])c2C(N)=O)no[n+]1[O-]	ZINC000013372535	373020666	/nfs/dbraw/zinc/02/06/66/373020666.db2.gz	LXKQWFLHPIILID-MDZDMXLPSA-N	0	0	284.148	-2.457	40	10		CACBRN
O=C([C@H](O)[C@@H](O)CO)[C@H](O)C1NNC(S)NN1	ZINC000004018034	373053913	/nfs/dbraw/zinc/05/39/13/373053913.db2.gz	OOOJWEASRKBWBV-QTBDOELSSA-N	0	0	268.295	-4.765	40	10		CACBRN
[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000230402123	373264938	/nfs/dbraw/zinc/26/49/38/373264938.db2.gz	MRUKYOQQKHNMFI-GVYWOMJSSA-N	0	0	269.217	-1.534	40	10		CACBRN
NC(=O)c1c(N)[n+]([O-])c2cc(NCCO)c(F)cc2[n+]1[O-]	ZINC000004761093	170013414	/nfs/dbraw/zinc/01/34/14/170013414.db2.gz	VDFSQUVEZQJBGX-UHFFFAOYSA-N	0	0	297.246	-1.669	40	10		CACBRN
O=C1CSC(=S)N1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005566544	170114077	/nfs/dbraw/zinc/11/40/77/170114077.db2.gz	NFKGLYGSSCNSQN-CDGOZMSNSA-N	0	0	265.312	-1.714	40	10		CACBRN
C[C@H](O)[C@H](O)C(=O)[C@H](O)C1NNC(S)NN1	ZINC000005354706	230369427	/nfs/dbraw/zinc/36/94/27/230369427.db2.gz	AWXNSOFCXAIZMQ-FCAWWPLPSA-N	0	0	252.296	-3.737	40	10		CACBRN
Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000003870959	372768866	/nfs/dbraw/zinc/76/88/66/372768866.db2.gz	MIAKOEWBCMPCQR-VSSNEEPJSA-N	0	0	271.269	-1.553	40	10		CACBRN
Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000033358901	372886188	/nfs/dbraw/zinc/88/61/88/372886188.db2.gz	MIAKOEWBCMPCQR-KZZRWZIVSA-N	0	0	271.269	-1.553	40	10	in-vitro	CACBRN
O=C([C@H](O)[C@H](O)CO)[C@H](O)C1NNC(S)NN1	ZINC000004018035	373053871	/nfs/dbraw/zinc/05/38/71/373053871.db2.gz	OOOJWEASRKBWBV-MBMOQRBOSA-N	0	0	268.295	-4.765	40	10		CACBRN
[N-]=[N+]=N[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000230402126	373264655	/nfs/dbraw/zinc/26/46/55/373264655.db2.gz	MRUKYOQQKHNMFI-YTQLPXDHSA-N	0	0	269.217	-1.534	40	10		CACBRN
Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000044960170	184562625	/nfs/dbraw/zinc/56/26/25/184562625.db2.gz	MIAKOEWBCMPCQR-RNWYCLNJSA-N	0	0	271.269	-1.553	40	10	in-vitro	CACBRN
Nc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000002046841	169772329	/nfs/dbraw/zinc/77/23/29/169772329.db2.gz	MIAKOEWBCMPCQR-MTVMDMGHSA-N	0	0	271.269	-1.553	40	10		CACBRN
N#[N+]C1=C([O-])NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[C@H]12)O3	ZINC000004802722	170019181	/nfs/dbraw/zinc/01/91/81/170019181.db2.gz	GQLWHQCAGAAEES-PQCXHMBBSA-N	0	0	254.202	-1.959	40	10		CACBRN
Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000005420865	170097203	/nfs/dbraw/zinc/09/72/03/170097203.db2.gz	MIAKOEWBCMPCQR-RMPHRYRLSA-N	0	0	271.269	-1.553	40	10	in-vivo	CACBRN
CC(CO)(CO)NC=C1C(=O)NC(=S)NC1=O	ZINC000005686041	170128948	/nfs/dbraw/zinc/12/89/48/170128948.db2.gz	LNHPUBWCZOFPGT-UHFFFAOYSA-N	0	0	259.287	-2.266	40	10		CACBRN
CN1C(=O)C(=CNC(C)(CO)CO)C(=O)N(C)C1=O	ZINC000006190910	170182171	/nfs/dbraw/zinc/18/21/71/170182171.db2.gz	YMARNKSULMCIPL-UHFFFAOYSA-N	0	0	271.273	-1.746	40	10		CACBRN
[N-]=[N+]=N[C@@H]1[C@H](O)[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000170591408	545513900	/nfs/dbraw/zinc/51/39/00/545513900.db2.gz	AWEWMNDSGXRWGS-LKXGYXEUSA-N	0	0	287.207	-1.395	40	10		CACBRN
C[C@H](O)[C@@H](O)C(=O)[C@H](O)C1NNC(S)NN1	ZINC000005354844	230369476	/nfs/dbraw/zinc/36/94/76/230369476.db2.gz	AWXNSOFCXAIZMQ-QTBDOELSSA-N	0	0	252.296	-3.737	40	10		CACBRN
O=C1CSC(=S)N1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005566543	372774176	/nfs/dbraw/zinc/77/41/76/372774176.db2.gz	NFKGLYGSSCNSQN-HJEFZAFNSA-N	0	0	265.312	-1.714	40	10		CACBRN
O=C1CSC(=S)N1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005566546	372774442	/nfs/dbraw/zinc/77/44/42/372774442.db2.gz	NFKGLYGSSCNSQN-HTPUFBNKSA-N	0	0	265.312	-1.714	40	10		CACBRN
O=C1CSC(=S)N1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005566545	372774771	/nfs/dbraw/zinc/77/47/71/372774771.db2.gz	NFKGLYGSSCNSQN-UISOVIGQSA-N	0	0	265.312	-1.714	40	10		CACBRN
Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000096347506	372893424	/nfs/dbraw/zinc/89/34/24/372893424.db2.gz	JEIPQKWFUIEONT-AYHNYZOXSA-N	0	0	283.244	-1.225	40	10		CACBRN
O=C([C@H](O)C1NNC(S)NN1)[C@@H](O)[C@H](O)CO	ZINC000004018033	373055640	/nfs/dbraw/zinc/05/56/40/373055640.db2.gz	OOOJWEASRKBWBV-STGXQOJASA-N	0	0	268.295	-4.765	40	10		CACBRN
[N-]=[N+]=N[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	ZINC000004521170	373494931	/nfs/dbraw/zinc/49/49/31/373494931.db2.gz	MRUKYOQQKHNMFI-MLQRGLMKSA-N	0	0	269.217	-1.534	40	10		CACBRN
Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000005161895	170072600	/nfs/dbraw/zinc/07/26/00/170072600.db2.gz	MIAKOEWBCMPCQR-GCHJQGSQSA-N	0	0	271.269	-1.553	40	10	in-vitro	CACBRN
CC([O-])=C([N+]#N)C(=O)OCCOC(=O)C([N+]#N)=C(C)[O-]	ZINC000005940582	170159107	/nfs/dbraw/zinc/15/91/07/170159107.db2.gz	FWXLBCRSFSGVJA-UHFFFAOYSA-N	0	0	282.212	-1.408	40	10		CACBRN
C[C@H](O)[C@H](O)C(=O)[C@@H](O)C1NNC(S)NN1	ZINC000248240066	334297346	/nfs/dbraw/zinc/29/73/46/334297346.db2.gz	AWXNSOFCXAIZMQ-NEEWWZBLSA-N	0	0	252.296	-3.737	40	10		CACBRN
O=[N+]([N-]O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N1CCCC1	ZINC000100016370	534975028	/nfs/dbraw/zinc/97/50/28/534975028.db2.gz	DFCOWOMYWFVWMB-KBDSZGMXSA-N	0	0	293.276	-2.309	40	10	in-vitro	CACBRN
O=[N+]([N-]O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N1CCCC1	ZINC000045789225	534975149	/nfs/dbraw/zinc/97/51/49/534975149.db2.gz	DFCOWOMYWFVWMB-CWLSWERLSA-N	0	0	293.276	-2.309	40	10	in-vitro	CACBRN
[N-]=[N+]=N[C@@H]1[C@@H](O)[C@@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000170591404	570281624	/nfs/dbraw/zinc/28/16/24/570281624.db2.gz	AWEWMNDSGXRWGS-FUYZFFOTSA-N	0	0	287.207	-1.395	40	10		CACBRN