smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC	ZINC000004899543	169010141	/nfs/dbraw/zinc/01/01/41/169010141.db2.gz	GZUCPCIYJMTPIU-ZETCQYMHSA-N	1	0	213.237	0.135	50	10		BCCARO
C[NH+](C)C[C@@H](O)COc1ccc(N)cc1	ZINC000036670086	383907796	/nfs/dbraw/zinc/90/77/96/383907796.db2.gz	BOYVZXJHUROLHZ-SNVBAGLBSA-N	1	0	210.277	0.570	50	10		BCCARO
C[NH2+][C@@H](Cc1ccc(O)c(O)c1)C(=O)N(C)C	ZINC000044138436	384315966	/nfs/dbraw/zinc/31/59/66/384315966.db2.gz	IAJKURMPCPRMHC-VIFPVBQESA-N	1	0	238.287	0.317	50	10		BCCARO
O=C(Nc1ccc(O)c(O)c1)[C@H]1C[C@H](F)C[NH2+]1	ZINC000253433081	388593849	/nfs/dbraw/zinc/59/38/49/388593849.db2.gz	RPENOOOKXAWGRH-POYBYMJQSA-N	1	0	240.234	0.736	50	10		BCCARO
OCC[NH2+]Cc1ccc(N2CCOCC2)cc1	ZINC000020305890	132250759	/nfs/dbraw/zinc/25/07/59/132250759.db2.gz	IHOVQNSRUFMUNF-UHFFFAOYSA-N	1	0	236.315	0.605	50	10		BCCARO
CC(=O)N[C@@H](Cc1ccccc1)C(=O)C[N+]#N	ZINC000005480954	323047599	/nfs/dbraw/zinc/04/75/99/323047599.db2.gz	NRTIPIVQGBHJIU-NSHDSACASA-N	1	0	231.255	0.604	50	10		BCCARO
C[C@H](C(=O)NCc1ccc(O)cc1O)[NH+](C)C	ZINC000426359382	387559943	/nfs/dbraw/zinc/55/99/43/387559943.db2.gz	CAUYDEMSLZZVOG-MRVPVSSYSA-N	1	0	238.287	0.664	50	10		BCCARO
Nc1ccc(N2CC[NH+](CCO)CC2)cc1	ZINC000019316086	132324570	/nfs/dbraw/zinc/32/45/70/132324570.db2.gz	HCDBHFCQLBZAAZ-UHFFFAOYSA-N	1	0	221.304	0.383	50	10		BCCARO
C[NH+](C)CCNC(=O)Cc1ccc(N)cc1	ZINC000020185639	172458168	/nfs/dbraw/zinc/45/81/68/172458168.db2.gz	FVHWBMZISVEMJQ-UHFFFAOYSA-N	1	0	221.304	0.489	50	10		BCCARO
CN(C)c1ccc([C@H]2C[NH2+]CCN2)cc1	ZINC000038545434	343376908	/nfs/dbraw/zinc/37/69/08/343376908.db2.gz	ZGRWHFVHAULXAQ-GFCCVEGCSA-N	1	0	205.305	0.987	50	10		BCCARO
NC(=[NH2+])NC1=NC(=O)C(=Cc2ccco2)S1	ZINC000001395052	181189033	/nfs/dbraw/zinc/18/90/33/181189033.db2.gz	QUCRTDIAQBTBJE-XQRVVYSFSA-N	1	0	236.256	0.733	50	10		BCCARO
Oc1ccc(F)cc1CN1CC[NH2+]CC1	ZINC000071464734	183275822	/nfs/dbraw/zinc/27/58/22/183275822.db2.gz	NSSSZELRKPCQFQ-UHFFFAOYSA-N	1	0	210.252	0.937	50	10		BCCARO
C[O+]=NN(O)C[C@@H](O)COc1ccccc1	ZINC000225290939	173492879	/nfs/dbraw/zinc/49/28/79/173492879.db2.gz	IOUDSBLRPADFAC-SECBINFHSA-N	1	0	227.240	0.842	50	10		BCCARO
COc1ccc(-n2nnnc2C[NH3+])cc1	ZINC000011920047	175045559	/nfs/dbraw/zinc/04/55/59/175045559.db2.gz	YSBPPWWIMSTCKH-UHFFFAOYSA-N	1	0	205.221	0.130	50	10		BCCARO
COc1ccc(N(CCO)CCC[NH3+])cc1	ZINC000036730944	175137257	/nfs/dbraw/zinc/13/72/57/175137257.db2.gz	CZLHKBWNPHRDCM-UHFFFAOYSA-N	1	0	224.304	0.843	50	10		BCCARO
CCCC[C@@H](NC(=O)C[N+]#N)C(=O)OC	ZINC000004899544	342754078	/nfs/dbraw/zinc/75/40/78/342754078.db2.gz	GZUCPCIYJMTPIU-SSDOTTSWSA-N	1	0	213.237	0.135	50	10		BCCARO
N#[N+]CC(=O)CNC(=S)Nc1ccccc1	ZINC000005484374	183317900	/nfs/dbraw/zinc/31/79/00/183317900.db2.gz	JWWBLYGOIIANAO-UHFFFAOYSA-N	1	0	234.284	0.843	50	10		BCCARO
C[C@H](NC(=O)OC(C)(C)C)C(=O)C[N+]#N	ZINC000101270452	386542957	/nfs/dbraw/zinc/54/29/57/386542957.db2.gz	XPHQCGACMYIDJE-LURJTMIESA-N	1	0	213.237	0.769	50	10		BCCARO
CC(O)=C([N+]#N)C(=O)NCc1ccccc1	ZINC000003882846	322812592	/nfs/dbraw/zinc/81/25/92/322812592.db2.gz	BDTVRTCIVNVCGA-UHFFFAOYSA-N	1	0	217.228	0.563	50	10		BCCARO
NC(=O)C1CCN(c2ccc(C[NH3+])cc2)CC1	ZINC000019865461	132327988	/nfs/dbraw/zinc/32/79/88/132327988.db2.gz	PRHSXKWURSTSIF-UHFFFAOYSA-N	1	0	233.315	0.847	50	10		BCCARO
NC(=O)[C@H]1CCCN(c2ccc(C[NH3+])cc2)C1	ZINC000019865410	132327821	/nfs/dbraw/zinc/32/78/21/132327821.db2.gz	YTLTVQZZOODNAT-NSHDSACASA-N	1	0	233.315	0.847	50	10		BCCARO
COc1ccc(N2CCN(C(=O)C[NH3+])CC2)cc1	ZINC000007275590	536680074	/nfs/dbraw/zinc/68/00/74/536680074.db2.gz	GAWKBFPKAJYCNB-UHFFFAOYSA-N	1	0	249.314	0.303	50	10		BCCARO
C[C@@H](C(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O	ZINC000016034580	342904997	/nfs/dbraw/zinc/90/49/97/342904997.db2.gz	SZOWTJZPCHLEFJ-ZETCQYMHSA-N	1	0	243.222	0.541	50	10		BCCARO
CN(C)c1ccc(CNCC[NH2+]CCO)cc1	ZINC000022076649	136208462	/nfs/dbraw/zinc/20/84/62/136208462.db2.gz	MLXGUTQIPGJYFE-UHFFFAOYSA-N	1	0	237.347	0.424	50	10		BCCARO
CN(C)c1ccc([C@@H]2C[NH2+]CCN2)cc1	ZINC000096305486	384453062	/nfs/dbraw/zinc/45/30/62/384453062.db2.gz	ZGRWHFVHAULXAQ-LBPRGKRZSA-N	1	0	205.305	0.987	50	10		BCCARO
COc1ccc(N2CC[NH2+]CC2)cc1O	ZINC000016698100	536704867	/nfs/dbraw/zinc/70/48/67/536704867.db2.gz	JEITXSUTZNDIBO-UHFFFAOYSA-N	1	0	208.261	0.810	50	10		BCCARO
C[C@H](C(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O	ZINC000004843848	344592915	/nfs/dbraw/zinc/59/29/15/344592915.db2.gz	SZOWTJZPCHLEFJ-SSDOTTSWSA-N	1	0	243.222	0.541	50	10		BCCARO
NC(=O)[C@H]1CCC[N@H+](Cc2ccc(N)cc2)C1	ZINC000022167485	181280391	/nfs/dbraw/zinc/28/03/91/181280391.db2.gz	LTKSBKLJMOYVAC-NSHDSACASA-N	1	0	233.315	0.966	50	10		BCCARO
C[NH+](C)C[C@H](O)COc1ccc(N)cc1	ZINC000036670084	383906852	/nfs/dbraw/zinc/90/68/52/383906852.db2.gz	BOYVZXJHUROLHZ-JTQLQIEISA-N	1	0	210.277	0.570	50	10		BCCARO
C[NH+](C)CCCNC=C1SC(=S)NC1=O	ZINC000108805813	487842344	/nfs/dbraw/zinc/84/23/44/487842344.db2.gz	XMSWWNPEYCKMBP-VOTSOKGWSA-N	1	0	245.373	0.517	50	10		BCCARO
Cc1cc(N(C)C)cc[n+]1C(=O)N(C)C	ZINC000000259951	178095812	/nfs/dbraw/zinc/09/58/12/178095812.db2.gz	UYOGKUPYEGCAED-UHFFFAOYSA-N	1	0	208.285	0.878	50	10		BCCARO
COc1ccc2c(c1)C([N+]#N)C(=O)N2C	ZINC000004566785	342749148	/nfs/dbraw/zinc/74/91/48/342749148.db2.gz	WIDNJKBUVVPCAH-UHFFFAOYSA-N	1	0	203.201	0.691	50	10		BCCARO
CC(=O)N1CCN(c2ccc(C[NH3+])cc2)CC1	ZINC000019680087	132326074	/nfs/dbraw/zinc/32/60/74/132326074.db2.gz	LIDWNGSETOOUBS-UHFFFAOYSA-N	1	0	233.315	0.814	50	10		BCCARO
CCn1cc(N[N+](=O)c2cn(CC)nn2)nn1	ZINC000225430310	172149871	/nfs/dbraw/zinc/14/98/71/172149871.db2.gz	VQXCITSEKMHALH-UHFFFAOYSA-N	1	0	237.247	0.727	50	10		BCCARO
COc1ccc(N2CCN(CC[NH3+])CC2)cc1	ZINC000019266611	536696747	/nfs/dbraw/zinc/69/67/47/536696747.db2.gz	AOPSZOVWAGGDCI-UHFFFAOYSA-N	1	0	235.331	0.776	50	10		BCCARO
COc1ccc(N2CC[NH+](CCO)CC2)cc1	ZINC000019785883	536699271	/nfs/dbraw/zinc/69/92/71/536699271.db2.gz	AJZAHQQLJODCBP-UHFFFAOYSA-N	1	0	236.315	0.810	50	10		BCCARO
NC(=O)[C@@H]1CCC[N@H+](Cc2ccc(N)cc2)C1	ZINC000022167483	181269308	/nfs/dbraw/zinc/26/93/08/181269308.db2.gz	LTKSBKLJMOYVAC-LLVKDONJSA-N	1	0	233.315	0.966	50	10		BCCARO
Cc1cc(N2CCNC(=O)C2)ccc1C[NH3+]	ZINC000050581489	132359305	/nfs/dbraw/zinc/35/93/05/132359305.db2.gz	JEBJICVXVXBUMN-UHFFFAOYSA-N	1	0	219.288	0.390	50	10		BCCARO
CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CC[NH2+]1	ZINC000072343575	536400895	/nfs/dbraw/zinc/40/08/95/536400895.db2.gz	MTNLUCLVIKZFNJ-GFCCVEGCSA-N	1	0	249.314	0.219	50	10		BCCARO
Oc1ccccc1C[NH2+]CCN1CCOCC1	ZINC000019954112	183303671	/nfs/dbraw/zinc/30/36/71/183303671.db2.gz	SNDQDHKXXLMWLG-UHFFFAOYSA-N	1	0	236.315	0.814	50	10		BCCARO
c1cc2c(cc1N1CC[NH2+]CC1)OCCO2	ZINC000000778751	383880734	/nfs/dbraw/zinc/88/07/34/383880734.db2.gz	FBKOLJGPLNOPEN-UHFFFAOYSA-N	1	0	220.272	0.867	50	10		BCCARO
C[NH+](C)/C=C/C=C1C(=O)OC(C)(C)OC1=O	ZINC000051514377	172351061	/nfs/dbraw/zinc/35/10/61/172351061.db2.gz	VAWQZGIHUAQWLX-FNORWQNLSA-N	1	0	225.244	0.824	50	10		BCCARO
C[O+]=NN(O)C[C@H](O)COc1ccccc1	ZINC000225290908	173493081	/nfs/dbraw/zinc/49/30/81/173493081.db2.gz	IOUDSBLRPADFAC-VIFPVBQESA-N	1	0	227.240	0.842	50	10		BCCARO
NC(=O)C1([NH2+]Cc2ccc3c(c2)CCO3)CC1	ZINC000191487366	346031410	/nfs/dbraw/zinc/03/14/10/346031410.db2.gz	BKONOBABSCLGPE-UHFFFAOYSA-N	1	0	232.283	0.729	50	10		BCCARO
c1cc(N2CCOCC2)ccc1[C@H]1C[NH2+]CCN1	ZINC000095100167	384365416	/nfs/dbraw/zinc/36/54/16/384365416.db2.gz	RTAZSKWNEMNKGR-CQSZACIVSA-N	1	0	247.342	0.757	50	10		BCCARO
C[NH+](C)CCNC=C1SC(=S)NC1=O	ZINC000109640677	411159692	/nfs/dbraw/zinc/15/96/92/411159692.db2.gz	REKFOAWUZYLCCJ-AATRIKPKSA-N	1	0	231.346	0.127	50	10		BCCARO
NC(=[NH2+])N1CCN(c2ccc3c(c2)OCO3)CC1	ZINC000004240648	136208091	/nfs/dbraw/zinc/20/80/91/136208091.db2.gz	LUUHOQJXKWMTSU-UHFFFAOYSA-N	1	0	248.286	0.431	50	10		BCCARO
CC(=O)N[C@H](Cc1ccccc1)C(=O)C[N+]#N	ZINC000005480967	346239223	/nfs/dbraw/zinc/23/92/23/346239223.db2.gz	NRTIPIVQGBHJIU-LLVKDONJSA-N	1	0	231.255	0.604	50	10		BCCARO
OCCN1CC[NH+](Cc2ccccc2O)CC1	ZINC000023281216	183074642	/nfs/dbraw/zinc/07/46/42/183074642.db2.gz	MNOLDPYEKXWJJK-UHFFFAOYSA-N	1	0	236.315	0.502	50	10		BCCARO
[NH3+]Cc1ccc(N2CCS(=O)(=O)CC2)cc1	ZINC000034977879	132337318	/nfs/dbraw/zinc/33/73/18/132337318.db2.gz	LAHOLYHJERNVHG-UHFFFAOYSA-N	1	0	240.328	0.380	50	10		BCCARO
C[NH+]1CCN(CCOc2ccc(N)cc2)CC1	ZINC000019731859	173083892	/nfs/dbraw/zinc/08/38/92/173083892.db2.gz	PODGLCSJCBYFGC-UHFFFAOYSA-N	1	0	235.331	0.895	50	10		BCCARO
CN(C)c1ccc(C[NH2+]CCOCCO)cc1	ZINC000006356917	342776872	/nfs/dbraw/zinc/77/68/72/342776872.db2.gz	KRDWUJBCKNRKCZ-UHFFFAOYSA-N	1	0	238.331	0.851	50	10		BCCARO
NC(=O)[C@@H]1CCCN(c2ccc(C[NH3+])cc2)C1	ZINC000019865406	132327986	/nfs/dbraw/zinc/32/79/86/132327986.db2.gz	YTLTVQZZOODNAT-LLVKDONJSA-N	1	0	233.315	0.847	50	10		BCCARO
CN(C)CC[NH2+]Cc1ccc(O)c(O)c1	ZINC000022141810	397972443	/nfs/dbraw/zinc/97/24/43/397972443.db2.gz	LCBTUDIELATKFG-UHFFFAOYSA-N	1	0	210.277	0.749	50	10		BCCARO
CN(C)c1ccc(C[NH+](CCO)CCO)cc1	ZINC000000279863	383851072	/nfs/dbraw/zinc/85/10/72/383851072.db2.gz	SHHMXXPNTMGNNQ-UHFFFAOYSA-N	1	0	238.331	0.539	50	10		BCCARO
c1cc(N2CCOCC2)ccc1[C@@H]1C[NH2+]CCN1	ZINC000095100166	384366961	/nfs/dbraw/zinc/36/69/61/384366961.db2.gz	RTAZSKWNEMNKGR-AWEZNQCLSA-N	1	0	247.342	0.757	50	10		BCCARO
C[C@@H](C(=O)NCc1ccc(O)cc1O)[NH+](C)C	ZINC000426359393	387560674	/nfs/dbraw/zinc/56/06/74/387560674.db2.gz	CAUYDEMSLZZVOG-QMMMGPOBSA-N	1	0	238.287	0.664	50	10		BCCARO
[NH3+]Cc1ccc(N2CCNC(=O)C2)c(F)c1	ZINC000020469726	132331710	/nfs/dbraw/zinc/33/17/10/132331710.db2.gz	PKIYYUHJHYCOTP-UHFFFAOYSA-N	1	0	223.251	0.221	50	10		BCCARO
COc1cccc(CN2CC[NH2+]CC2)c1O	ZINC000038086700	175257929	/nfs/dbraw/zinc/25/79/29/175257929.db2.gz	NIMJOSWOYODNCJ-UHFFFAOYSA-N	1	0	222.288	0.806	50	10		BCCARO
COc1ccc(N2CCN(C(N)=[NH2+])CC2)cc1	ZINC000003399066	536675838	/nfs/dbraw/zinc/67/58/38/536675838.db2.gz	FIFLVAAKXGHCLX-UHFFFAOYSA-N	1	0	234.303	0.711	50	10		BCCARO
COCC[NH2+]CCOc1ccc(N)cc1	ZINC000041224935	538975042	/nfs/dbraw/zinc/97/50/42/538975042.db2.gz	BWZHKKMQVYOYAY-UHFFFAOYSA-N	1	0	210.277	0.884	50	10		BCCARO
O=C1CCc2cc(N3CC[NH2+]CC3)ccc2N1	ZINC000026892284	132333706	/nfs/dbraw/zinc/33/37/06/132333706.db2.gz	FSQOWYCPSKDQHL-UHFFFAOYSA-N	1	0	231.299	0.981	50	10		BCCARO
CNC(=O)[C@@H]1CN(c2ccc(OC)cc2)CC[NH2+]1	ZINC000072343574	536368457	/nfs/dbraw/zinc/36/84/57/536368457.db2.gz	MTNLUCLVIKZFNJ-LBPRGKRZSA-N	1	0	249.314	0.219	50	10		BCCARO