smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S1(=O)C[C@H]([NH2+]CC/N=C/c2ccc(Br)cc2)[C@H](O)C1	ZINC000005893802	204229117	/nfs/dbraw/zinc/22/91/17/204229117.db2.gz	LALLOYFYDBCWKH-FAXVFLOLSA-N	1	0	361.261	0.616	40	30		FCEBRO
O=S1(=O)C[C@H](O)[C@@H]([NH2+]CC/N=C/c2ccc(Br)cc2)C1	ZINC000005893795	204229932	/nfs/dbraw/zinc/22/99/32/204229932.db2.gz	LALLOYFYDBCWKH-GTDURTQESA-N	1	0	361.261	0.616	40	30		FCEBRO
C/C(=[NH+]\c1c(I)c(=O)n(C)c(=O)n1C)N(C)C	ZINC000100256785	488494228	/nfs/dbraw/zinc/49/42/28/488494228.db2.gz	HAYVCCYELZNLFV-WUXMJOGZSA-N	1	0	350.160	0.300	40	30		FCEBRO
N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Cc1ccc(O)cc1	ZINC000001532361	204012802	/nfs/dbraw/zinc/01/28/02/204012802.db2.gz	YARKMNAWFIMDKV-SFHVURJKSA-N	1	0	369.421	0.952	40	30	in-man	FCEBRO
C#CCNC(=O)[C@H]1O[C@H](CC[NH+]2CCN(c3ccccc3)CC2)CC[C@@H]1O	ZINC000030879187	533175021	/nfs/dbraw/zinc/17/50/21/533175021.db2.gz	OYHYGUZYQQJZGG-UFYCRDLUSA-N	1	0	371.481	0.857	40	30	biogenic,in-vitro	FCEBRO
N/N=C1\C2CN3CC1(c1ccc(N4C(=O)CCC4=O)cc1)C[N@H+](C2)CC3	ZINC000103684245	488503295	/nfs/dbraw/zinc/50/32/95/488503295.db2.gz	YKFRMZVGHODWSH-DYTRJAOYSA-N	1	0	353.426	0.154	40	30		FCEBRO
N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)c3ccncc3)[C@H]2O)c1	ZINC000077265296	205038927	/nfs/dbraw/zinc/03/89/27/205038927.db2.gz	KNLGTAVRXVXXSM-KURKYZTESA-N	1	0	352.394	0.601	40	30	biogenic,in-vitro	FCEBRO
NC(=[NH2+])NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccco1	ZINC000104293664	488504564	/nfs/dbraw/zinc/50/45/64/488504564.db2.gz	GOKLMCLPXMCDON-HSWQHBDASA-N	1	0	371.313	0.757	40	30		FCEBRO
NC(=[NH2+])NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccco1	ZINC000017213164	487596954	/nfs/dbraw/zinc/59/69/54/487596954.db2.gz	GOKLMCLPXMCDON-GHOUAXAESA-N	1	0	371.313	0.757	40	30		FCEBRO
C[C@@]1([NH2+]CCNS(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575425441	491553969	/nfs/dbraw/zinc/55/39/69/491553969.db2.gz	YYCZBEMMXCCYCH-CQSZACIVSA-N	1	0	357.457	0.003	40	30		FCEBRO
CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc3c(c2)OCCO3)n1	ZINC000020503583	528907041	/nfs/dbraw/zinc/90/70/41/528907041.db2.gz	PFKJDITYVVJCSA-UHFFFAOYSA-N	1	0	373.369	0.705	40	30		FCEBRO
CC[NH+](CC)C[C@@H]1OC[C@@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O	ZINC000514288971	490768423	/nfs/dbraw/zinc/76/84/23/490768423.db2.gz	LRMAUZQXOIJJAW-OWCLPIDISA-N	1	0	353.444	0.307	40	30	biogenic,in-vitro	FCEBRO
O=C1c2ccccc2C(=O)C(NCCC[NH+](CCO)CCO)=C1Cl	ZINC000100531020	534848744	/nfs/dbraw/zinc/84/87/44/534848744.db2.gz	AVLJJKWOWLRPEG-UHFFFAOYSA-N	1	0	352.818	0.782	40	30		FCEBRO
C=CCN1C(=O)C[C@@H](c2cnn(C)c2)C12CC[NH+](CC(=O)N(C)C)CC2	ZINC000096199887	526403036	/nfs/dbraw/zinc/40/30/36/526403036.db2.gz	KXESBHRVECMCSA-INIZCTEOSA-N	1	0	359.474	0.845	40	30		FCEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3ncn(C)n3)CCC[C@]2(C(=O)OCC)C1	ZINC000585108065	491719570	/nfs/dbraw/zinc/71/95/70/491719570.db2.gz	KNEIKSRIOIIZNZ-KDOFPFPSSA-N	1	0	361.446	0.718	40	30		FCEBRO
C#C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1	ZINC000001535967	518357341	/nfs/dbraw/zinc/35/73/41/518357341.db2.gz	ZHCINJQZDFCSEL-CYBMUJFWSA-N	1	0	358.398	0.761	40	30	in-man	FCEBRO
C[NH+](C)CC(=O)N1CCC[C@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229102	209141141	/nfs/dbraw/zinc/14/11/41/209141141.db2.gz	PJIWESWGWHKOON-IBGZPJMESA-N	1	0	357.458	0.960	40	30		FCEBRO
C=CC[N+]12CC=C3COC(=O)[C@@](C)(O)[C@@](C)(O)[C@@H](C)C(=O)O[C@@H](CC1)[C@@H]32	ZINC000005208238	487486854	/nfs/dbraw/zinc/48/68/54/487486854.db2.gz	FYLKSHUMKIZBSG-DHOBTACZSA-N	1	0	366.434	0.308	40	30		FCEBRO
O=C(CNC(=O)N1CC[NH+](CC2CCOCC2)CC1)N1CCCCC1	ZINC000329692472	546561059	/nfs/dbraw/zinc/56/10/59/546561059.db2.gz	WLTYUMMQKHGVCL-UHFFFAOYSA-N	1	0	352.479	0.957	40	30		FCEBRO
CCN(CC)C(=C[N+]#N)NC(=N)NS(=O)(=O)c1ccc(OC)cc1	ZINC000016941467	487596147	/nfs/dbraw/zinc/59/61/47/487596147.db2.gz	BNQBGYIFBZSXKO-QGOAFFKASA-N	1	0	352.420	0.949	40	30		FCEBRO
Cn1c(=O)cc(N2CCCC([NH3+])C2)n(Cc2cc(F)ccc2C#N)c1=O	ZINC001560408822	1269202710	/nfs/dbraw/zinc/20/27/10/1269202710.db2.gz	PRWYBIMSVMJLRD-UHFFFAOYSA-N	1	0	356.381	0.697	40	30		FCEBRO
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCCC3)[C@H]2O)c1	ZINC000012529663	220002952	/nfs/dbraw/zinc/00/29/52/220002952.db2.gz	UVQZEXPBCRLOEJ-OVYGPGRDSA-N	1	0	358.398	0.629	40	30	biogenic,in-vitro	FCEBRO
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]C(C)C)[C@H]2O)cc1	ZINC000138757170	488682576	/nfs/dbraw/zinc/68/25/76/488682576.db2.gz	BMNIYWVPBNNPQM-OXGONZEZSA-N	1	0	357.428	0.552	40	30		FCEBRO
C=CC[N+]12CC=C3COC(=O)[C@@](C)(O)[C@@](C)(O)[C@H](C)C(=O)O[C@H](CC1)[C@@H]32	ZINC000005208235	210106352	/nfs/dbraw/zinc/10/63/52/210106352.db2.gz	FYLKSHUMKIZBSG-ZRCSZXNASA-N	1	0	366.434	0.308	40	30		FCEBRO
C[NH+](C)CC(=O)N1CCC[C@@]2(C1)COCCN(c1cccc(C#N)n1)C2	ZINC000096229103	222090207	/nfs/dbraw/zinc/09/02/07/222090207.db2.gz	PJIWESWGWHKOON-LJQANCHMSA-N	1	0	357.458	0.960	40	30		FCEBRO
[NH2+]=C(NC1=[NH+][C@@H](CC(=O)NCc2ccccc2)C([O-])=N1)Nc1ccccc1	ZINC000020635278	526804495	/nfs/dbraw/zinc/80/44/95/526804495.db2.gz	DJHWRGTVYIGACC-HNNXBMFYSA-N	1	0	364.409	0.974	40	30		FCEBRO
N#Cc1ccccc1OC[C@H](O)C[NH2+]CCNC(=O)Cc1ccc(O)cc1	ZINC000001532360	210358430	/nfs/dbraw/zinc/35/84/30/210358430.db2.gz	YARKMNAWFIMDKV-GOSISDBHSA-N	1	0	369.421	0.952	40	30	in-man	FCEBRO
C[C@]1([NH2+]CCNS(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575425440	491553765	/nfs/dbraw/zinc/55/37/65/491553765.db2.gz	YYCZBEMMXCCYCH-AWEZNQCLSA-N	1	0	357.457	0.003	40	30		FCEBRO
[NH2+]=C(NC1=[NH+][C@H](CC(=O)NCc2ccccc2)C([O-])=N1)Nc1ccccc1	ZINC000020635281	526805337	/nfs/dbraw/zinc/80/53/37/526805337.db2.gz	DJHWRGTVYIGACC-OAHLLOKOSA-N	1	0	364.409	0.974	40	30		FCEBRO
COC[C@H]1CCC[N@@H+]1C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O	ZINC000514288785	490768642	/nfs/dbraw/zinc/76/86/42/490768642.db2.gz	CYSJHWWLODXVLB-VSZNYVQBSA-N	1	0	359.426	0.527	40	30	biogenic,in-vitro	FCEBRO
CCCCCCCCCC[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000101012007	528126050	/nfs/dbraw/zinc/12/60/50/528126050.db2.gz	GHEUHVCGMHDLDT-BSDSXHPESA-N	1	0	350.520	0.639	40	30		FCEBRO
C=CC[N+]12CC=C3COC(=O)[C@@](C)(O)[C@@](C)(O)[C@@H](C)C(=O)O[C@H](CC1)[C@@H]32	ZINC000005208236	210106649	/nfs/dbraw/zinc/10/66/49/210106649.db2.gz	FYLKSHUMKIZBSG-RWHWLKSISA-N	1	0	366.434	0.308	40	30		FCEBRO
Cc1n(CCO)c([N+](=O)[O-])c[n+]1CC(=O)c1cc2ccccc2oc1=O	ZINC000011566404	210886475	/nfs/dbraw/zinc/88/64/75/210886475.db2.gz	JWGMLEIXBCBWSY-UHFFFAOYSA-N	1	0	358.330	0.974	40	30		FCEBRO
COCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[NH2+]Cc2cccc(C#N)c2)nn1	ZINC000067899017	221302920	/nfs/dbraw/zinc/30/29/20/221302920.db2.gz	LPCCNECHLXRSST-WNRNVDISSA-N	1	0	355.398	0.793	40	30	biogenic,in-vitro	FCEBRO
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCN1CC[NH2+]CC1	ZINC000104055198	222349190	/nfs/dbraw/zinc/34/91/90/222349190.db2.gz	QBUIBNYVPQRCQP-XDHOZWIPSA-N	1	0	358.402	0.706	40	30		FCEBRO
COc1ccc(S(=O)(=O)N=C2NCN(CCC[NH+](C)C)CN2)cc1	ZINC000040387117	487813521	/nfs/dbraw/zinc/81/35/21/487813521.db2.gz	CATXQPADGQYQFS-UHFFFAOYSA-N	1	0	355.464	0.101	40	30		FCEBRO
C[NH+]=CNCNC[C@](O)(c1ccc(F)cc1F)C1(S(C)(=O)=O)CC1	ZINC000255189166	526416298	/nfs/dbraw/zinc/41/62/98/526416298.db2.gz	ODYQJYSYDIESEN-HNNXBMFYSA-N	1	0	361.414	0.524	40	30		FCEBRO
CCN(CC)C(=C[N+]#N)NC(=N)NS(=O)(=O)c1ccc(OC)cc1	ZINC000104237897	222354499	/nfs/dbraw/zinc/35/44/99/222354499.db2.gz	BNQBGYIFBZSXKO-AQTBWJFISA-N	1	0	352.420	0.949	40	30		FCEBRO
CC[NH+](CC)C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O	ZINC000514288970	263774566	/nfs/dbraw/zinc/77/45/66/263774566.db2.gz	LRMAUZQXOIJJAW-HRCADAONSA-N	1	0	353.444	0.307	40	30	biogenic,in-vitro	FCEBRO
O=S1(=O)C[C@H](O)[C@H]([NH2+]CC/N=C/c2ccc(Br)cc2)C1	ZINC000005893777	487490967	/nfs/dbraw/zinc/49/09/67/487490967.db2.gz	LALLOYFYDBCWKH-PWPDAWQTSA-N	1	0	361.261	0.616	40	30		FCEBRO
C[NH+]=CNCNC[C@@](O)(c1ccc(F)cc1F)C1(S(C)(=O)=O)CC1	ZINC000255189167	526416392	/nfs/dbraw/zinc/41/63/92/526416392.db2.gz	ODYQJYSYDIESEN-OAHLLOKOSA-N	1	0	361.414	0.524	40	30		FCEBRO
C[C@@H]1O[C@]12C[C@H](C)[C@](C)(O)C(=O)OCC1=CC[N@@H+]3CC[C@@H](OC2=O)[C@@H]13	ZINC000085950749	488452653	/nfs/dbraw/zinc/45/26/53/488452653.db2.gz	IAPHXJRHXBQDQJ-ZGAPPBJXSA-N	1	0	351.399	0.404	40	30		FCEBRO
C[C@]1(N(CC[NH3+])S(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575423048	491553288	/nfs/dbraw/zinc/55/32/88/491553288.db2.gz	NONFRRPUMHMUKQ-AWEZNQCLSA-N	1	0	357.457	0.085	40	30		FCEBRO
CCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000101012005	528125883	/nfs/dbraw/zinc/12/58/83/528125883.db2.gz	GHEUHVCGMHDLDT-ZJPYXAASSA-N	1	0	350.520	0.639	40	30		FCEBRO
CCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000101012010	528126713	/nfs/dbraw/zinc/12/67/13/528126713.db2.gz	GHEUHVCGMHDLDT-BRSBDYLESA-N	1	0	350.520	0.639	40	30		FCEBRO
C=CC[N+]12CC=C3COC(=O)[C@@](C)(O)[C@@](C)(O)[C@H](C)C(=O)O[C@@H](CC1)[C@@H]32	ZINC000005208237	219660589	/nfs/dbraw/zinc/66/05/89/219660589.db2.gz	FYLKSHUMKIZBSG-VRCASFFDSA-N	1	0	366.434	0.308	40	30		FCEBRO
NC(=[NH2+])NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccco1	ZINC000005317335	229146546	/nfs/dbraw/zinc/14/65/46/229146546.db2.gz	GOKLMCLPXMCDON-RBFBNPFJSA-N	1	0	371.313	0.757	40	30		FCEBRO
C[C@@]1(N(CC[NH3+])S(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575423050	491553539	/nfs/dbraw/zinc/55/35/39/491553539.db2.gz	NONFRRPUMHMUKQ-CQSZACIVSA-N	1	0	357.457	0.085	40	30		FCEBRO
O=S1(=O)C[C@@H](O)[C@H]([NH2+]CC/N=C/c2ccc(Br)cc2)C1	ZINC000005893783	487490770	/nfs/dbraw/zinc/49/07/70/487490770.db2.gz	LALLOYFYDBCWKH-IDIWCXONSA-N	1	0	361.261	0.616	40	30		FCEBRO
CCCC[N@H+](C)C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O	ZINC000514289425	490768773	/nfs/dbraw/zinc/76/87/73/490768773.db2.gz	SZGWFARKJLDGEJ-YESZJQIVSA-N	1	0	367.471	0.697	40	30	biogenic,in-vitro	FCEBRO
C=CCN1C(=O)C[C@H](c2cnn(C)c2)C12CC[NH+](CC(=O)N(C)C)CC2	ZINC000096199888	526403149	/nfs/dbraw/zinc/40/31/49/526403149.db2.gz	KXESBHRVECMCSA-MRXNPFEDSA-N	1	0	359.474	0.845	40	30		FCEBRO