smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]([NH2+]CC(=O)[O-])C2CCCCC2)cc1	ZINC000003809827	555946668	/nfs/dbraw/zinc/94/66/68/555946668.db2.gz	DKWNMCUOEDMMIN-PKOBYXMFSA-N	1	0	429.521	0.811	10	0	in-man	ICAERO
CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+](C)C)C(=O)CO3)CC1	ZINC000008604149	132286765	/nfs/dbraw/zinc/28/67/65/132286765.db2.gz	IEQYSXBPKVGLDG-UHFFFAOYSA-N	1	0	438.550	0.510	10	0		ICAERO
O=C(C[C@@H]1O[C@H](C[NH2+]Cc2ccccn2)[C@@H](O)[C@H]1O)N1CCN(c2ccccc2)CC1	ZINC000008627169	291316607	/nfs/dbraw/zinc/31/66/07/291316607.db2.gz	FFSOZTKIHGVVMC-PABCKOPISA-N	1	0	426.517	0.399	10	0	biogenic	ICAERO
C[NH+](C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21	ZINC000008636329	291311739	/nfs/dbraw/zinc/31/17/39/291311739.db2.gz	DSQZRLKCRPVXOD-XCDZQEORSA-N	1	0	444.561	0.544	10	0		ICAERO
CCC(CC)C(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccccn3)CC2)[C@H](O)[C@@H]1O	ZINC000012603833	521494750	/nfs/dbraw/zinc/49/47/50/521494750.db2.gz	RXWAFILLOPFETL-KJNZLNQQSA-N	1	0	434.537	0.162	10	0	biogenic	ICAERO
CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000015721943	568811827	/nfs/dbraw/zinc/81/18/27/568811827.db2.gz	ANCPZNHGZUCSSC-ULQDDVLXSA-N	1	0	440.566	0.198	10	0		ICAERO
COc1cccc2c1cc1c(=O)n(CC(=O)NCCCN3CC[NH+](C)CC3)nc(C)n12	ZINC000020384549	563024584	/nfs/dbraw/zinc/02/45/84/563024584.db2.gz	NYVVSEDDZAFGGM-UHFFFAOYSA-N	1	0	426.521	0.720	10	0		ICAERO
CC[NH+]1CCN(CCNC(=O)Cn2nc(C)n3c(cc4c3cccc4OC)c2=O)CC1	ZINC000020384559	569362910	/nfs/dbraw/zinc/36/29/10/569362910.db2.gz	YIZGXHAPBFNAQN-UHFFFAOYSA-N	1	0	426.521	0.720	10	0		ICAERO
CCc1nn(CC(=O)NCCN2CC[NH+](C)CC2)c(=O)c2cc3c(cccc3OC)n21	ZINC000020384628	563024740	/nfs/dbraw/zinc/02/47/40/563024740.db2.gz	UXXVPPXUJJRWGR-UHFFFAOYSA-N	1	0	426.521	0.584	10	0		ICAERO
C[N@H+](CCc1ccccc1)[C@H]1[C@@H](CNS(=O)(=O)c2cccs2)O[C@@H](CO)[C@H]1O	ZINC000020465776	522955320	/nfs/dbraw/zinc/95/53/20/522955320.db2.gz	NOAZZZVHZSQHEF-KCITZHQASA-N	1	0	426.560	0.690	10	0		ICAERO
CN(C)c1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2[N@H+](C)CCc2ccccn2)cc1	ZINC000020465866	522151331	/nfs/dbraw/zinc/15/13/31/522151331.db2.gz	PDLTVZCRQXJQGA-CLAROIROSA-N	1	0	428.533	0.541	10	0	biogenic	ICAERO
CC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN3CCOCC3)on2)CC1	ZINC000020504021	519572568	/nfs/dbraw/zinc/57/25/68/519572568.db2.gz	HGGAQXCXVGEZOZ-OALUTQOASA-N	1	0	433.553	0.356	10	0	biogenic	ICAERO
Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCC[NH+]1CCCCCC1)OCC(=O)N2	ZINC000021116717	525611028	/nfs/dbraw/zinc/61/10/28/525611028.db2.gz	QWIBDYIVXYUSQU-UHFFFAOYSA-N	1	0	438.550	0.939	10	0		ICAERO
C[N@@H+]1[C@@H]2CCN(Cc3ccc(O)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000022923691	556341914	/nfs/dbraw/zinc/34/19/14/556341914.db2.gz	YQWFXZPWBTUCIJ-WEYGHZABSA-N	1	0	430.549	0.529	10	0	biogenic	ICAERO
NC(=[NH2+])NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@H](CC1CCCCC1)[NH2+]CC(=O)[O-]	ZINC000029479199	563081007	/nfs/dbraw/zinc/08/10/07/563081007.db2.gz	CDPROXZBMHOBTQ-IRXDYDNUSA-N	1	0	438.573	0.370	10	0		ICAERO
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c3c1-c1ccccc1C[C@H]3[NH2+]CC2	ZINC000031459318	563083298	/nfs/dbraw/zinc/08/32/98/563083298.db2.gz	PPZMUQMLULQLGP-FHBOTZLTSA-N	1	0	429.469	0.284	10	0		ICAERO
NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@@H]([NH2+]CC(=O)[O-])C2CCCCC2)cc1	ZINC000033360061	581097259	/nfs/dbraw/zinc/09/72/59/581097259.db2.gz	DKWNMCUOEDMMIN-HKUYNNGSSA-N	1	0	429.521	0.811	10	0	in-vivo	ICAERO
[NH2+]=C(NO)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]([NH2+]CC(=O)[O-])C2CCCCC2)cc1	ZINC000034013057	556570762	/nfs/dbraw/zinc/57/07/62/556570762.db2.gz	NIPUHXUEGZHFLD-PKOBYXMFSA-N	1	0	445.520	0.831	10	0	in-vitro	ICAERO
C[NH+]1CCN(CCNC(=O)CN2C(=O)CSc3ccc(C(=O)N4CCCC4)cc32)CC1	ZINC000035402696	523901541	/nfs/dbraw/zinc/90/15/41/523901541.db2.gz	JXSMSYGQRIZBEC-UHFFFAOYSA-N	1	0	445.589	0.725	10	0		ICAERO
C[N@@H+]1[C@@H]2CCN(Cc3ccc(F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCC(O)CC1	ZINC000035442569	524031382	/nfs/dbraw/zinc/03/13/82/524031382.db2.gz	OCJKCSBVNZBMHE-DWLFOUALSA-N	1	0	432.540	0.962	10	0	biogenic	ICAERO
Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCC1)C2	ZINC000064565469	556382876	/nfs/dbraw/zinc/38/28/76/556382876.db2.gz	ZWBGATIWFXESKV-UHFFFAOYSA-N	1	0	430.553	0.533	10	0		ICAERO
CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000071788415	557298263	/nfs/dbraw/zinc/29/82/63/557298263.db2.gz	DUYMVSOWRGUHOK-IRXDYDNUSA-N	1	0	434.541	0.822	10	0		ICAERO
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@@H]3OC(C)(C)O[C@H]32)[N@H+](C)C1	ZINC000077301446	556998673	/nfs/dbraw/zinc/99/86/73/556998673.db2.gz	XPKQFOFFVUHLPH-PDHNTLBMSA-N	1	0	446.610	0.941	10	0	in-vitro	ICAERO
CCC[C@H]1C[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@@H]3OC(C)(C)O[C@H]32)[N@H+](C)C1	ZINC000077301450	556998744	/nfs/dbraw/zinc/99/87/44/556998744.db2.gz	XPKQFOFFVUHLPH-BZPINNDDSA-N	1	0	446.610	0.941	10	0	in-vitro	ICAERO
COC(=O)[C@H]([NH3+])CCn1cnc(I)c1I	ZINC000308796091	557109120	/nfs/dbraw/zinc/10/91/20/557109120.db2.gz	HIGQUXSPIVSMHM-RXMQYKEDSA-N	1	0	435.003	0.983	10	0		ICAERO
COC(=O)[C@@H]([NH3+])CCn1cnc(I)c1I	ZINC000308796092	557109178	/nfs/dbraw/zinc/10/91/78/557109178.db2.gz	HIGQUXSPIVSMHM-YFKPBYRVSA-N	1	0	435.003	0.983	10	0		ICAERO
C[NH2+][C@H](CCn1cnc(I)c1I)C(N)=O	ZINC000308822450	557363262	/nfs/dbraw/zinc/36/32/62/557363262.db2.gz	YYDJJZURLRUJDO-RXMQYKEDSA-N	1	0	434.019	0.556	10	0		ICAERO
C[NH2+][C@@H](CCn1cnc(I)c1I)C(N)=O	ZINC000308822452	557363219	/nfs/dbraw/zinc/36/32/19/557363219.db2.gz	YYDJJZURLRUJDO-YFKPBYRVSA-N	1	0	434.019	0.556	10	0		ICAERO
CC[NH2+][C@H](Cn1cnc(I)c1I)C(N)=O	ZINC000379786482	568615268	/nfs/dbraw/zinc/61/52/68/568615268.db2.gz	UOYGPIRBDZBJPC-RXMQYKEDSA-N	1	0	434.019	0.556	10	0		ICAERO
CC[NH2+][C@@H](Cn1cnc(I)c1I)C(N)=O	ZINC000379786483	568615258	/nfs/dbraw/zinc/61/52/58/568615258.db2.gz	UOYGPIRBDZBJPC-YFKPBYRVSA-N	1	0	434.019	0.556	10	0		ICAERO
C[C@@]([NH3+])(CCn1cnc(I)c1I)C(N)=O	ZINC000389327714	568620444	/nfs/dbraw/zinc/62/04/44/568620444.db2.gz	KIOGZENVAKEVOK-MRVPVSSYSA-N	1	0	434.019	0.685	10	0		ICAERO
C[C@]([NH3+])(CCn1cnc(I)c1I)C(N)=O	ZINC000389327737	568620451	/nfs/dbraw/zinc/62/04/51/568620451.db2.gz	KIOGZENVAKEVOK-QMMMGPOBSA-N	1	0	434.019	0.685	10	0		ICAERO
C[NH2+][C@](C)(Cn1cnc(I)c1I)C(N)=O	ZINC000389416925	568620432	/nfs/dbraw/zinc/62/04/32/568620432.db2.gz	VTIGUGHOTNAIJO-MRVPVSSYSA-N	1	0	434.019	0.556	10	0		ICAERO
C[NH2+][C@@](C)(Cn1cnc(I)c1I)C(N)=O	ZINC000389416927	568620461	/nfs/dbraw/zinc/62/04/61/568620461.db2.gz	VTIGUGHOTNAIJO-QMMMGPOBSA-N	1	0	434.019	0.556	10	0		ICAERO