smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314)C(=O)OC	ZINC000013730981	563001764	/nfs/dbraw/zinc/00/17/64/563001764.db2.gz	CLLKOUBFCBEXLC-CKZJNZIISA-N	1	1	439.508	1.928	1	30		IDEFMO
C[N@H+]1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	ZINC000040973623	563115008	/nfs/dbraw/zinc/11/50/08/563115008.db2.gz	HJNKYGBTSGQBDU-HOCLYGCPSA-N	1	1	441.454	1.355	1	30		IDEFMO
C[N@H+]1CC[C@@]23c4c5c(Oc6nnnn6-c6ccccc6)ccc4C[C@@H]1[C@]2(O)C=CC(=O)[C@@H]3O5	ZINC000064380882	563152798	/nfs/dbraw/zinc/15/27/98/563152798.db2.gz	RIFPYCYOYIUHHD-QOFIPBISSA-N	1	1	443.463	1.584	1	30		IDEFMO
NC(=[NH2+])NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000073257969	563171404	/nfs/dbraw/zinc/17/14/04/563171404.db2.gz	BNYLDSTYMGXKHZ-VUZLNAKASA-N	1	1	426.349	1.073	1	30		IDEFMO
COc1c(O)c(CCNC(N)=[NH2+])c2oc(-c3ccc(O)cc3)cc(=O)c2c1OCCCO	ZINC000085632991	291323624	/nfs/dbraw/zinc/32/36/24/291323624.db2.gz	DEMSSUOLKJVETM-UHFFFAOYSA-N	1	1	443.456	1.457	1	30	biogenic,in-vitro	IDEFMO
Cc1cccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCO[NH+]=C(N)N)c2F)n1	ZINC000029043699	563072348	/nfs/dbraw/zinc/07/23/48/563072348.db2.gz	LERHVOWPSNNLSL-UHFFFAOYSA-N	1	1	449.437	1.678	1	30		IDEFMO
O=C(NO)c1cnc(N2CCN([C@H](/C=C/c3ccccc3)C[NH+]3CCOCC3)CC2)nc1	ZINC000045349620	563132179	/nfs/dbraw/zinc/13/21/79/563132179.db2.gz	IDXZLMIYGOBMPS-IRUYWQDXSA-N	1	1	438.532	1.132	1	30		IDEFMO
N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCO[NH+]=C(N)N	ZINC000029042538	563072266	/nfs/dbraw/zinc/07/22/66/563072266.db2.gz	DHQCVPNQHCGBLA-UHFFFAOYSA-N	1	1	434.422	1.975	1	30		IDEFMO
N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)Nc2ccc(Cl)cc2)CC1	ZINC000049021454	563135695	/nfs/dbraw/zinc/13/56/95/563135695.db2.gz	AWMWSBIXMZKDGN-QGZVFWFLSA-N	1	1	436.969	1.344	1	30		IDEFMO
C=C(COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314)C(=O)OC	ZINC000013730990	563001835	/nfs/dbraw/zinc/00/18/35/563001835.db2.gz	UKONENWNLPVMFY-SZSHLTAVSA-N	1	1	441.524	1.720	1	30		IDEFMO
CCOC(=O)[C@H]1O[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5	ZINC000058538047	563144146	/nfs/dbraw/zinc/14/41/46/563144146.db2.gz	LRXVHEQUQAIGOG-RKJKNZIMSA-N	1	1	427.497	1.657	1	30		IDEFMO
C#CCN1c2ccccc2[C@@]2(C1=O)[N@H+](C)C[C@H](c1ccccc1O)[C@]21CC(=O)N(C)C1=O	ZINC000058576144	563144878	/nfs/dbraw/zinc/14/48/78/563144878.db2.gz	CYJXGQIHWLEYRF-YWWLGCSWSA-N	1	1	429.476	1.672	1	30		IDEFMO
COCCOCCOCCOCCOCC#Cc1cncc(OC[C@@H]2CCC[N@H+]2C)c1	ZINC000071295963	563161701	/nfs/dbraw/zinc/16/17/01/563161701.db2.gz	QSUHYQMUTYGVPW-QFIPXVFZSA-N	1	1	436.549	1.619	1	30		IDEFMO
O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)C[NH2+][C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1	ZINC000095614442	563194255	/nfs/dbraw/zinc/19/42/55/563194255.db2.gz	IWKMSLYRBYXTNT-RDGPPVDQSA-N	1	1	430.505	1.087	1	30		IDEFMO
CC(C)OC(=O)N(C)[C@@H]1C[NH2+][C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1	ZINC000096308883	563197363	/nfs/dbraw/zinc/19/73/63/563197363.db2.gz	VLUAXQQDRZDFOF-UFYCRDLUSA-N	1	1	444.532	1.631	1	30		IDEFMO
O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)C[NH2+][C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1	ZINC000095614441	563194266	/nfs/dbraw/zinc/19/42/66/563194266.db2.gz	IWKMSLYRBYXTNT-VJANTYMQSA-N	1	1	430.505	1.087	1	30		IDEFMO
CS(=O)(=O)N1CCCC[N@H+]2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@H]2C1	ZINC000095873957	563194706	/nfs/dbraw/zinc/19/47/06/563194706.db2.gz	MFFJSVCEPIVAEO-VJBWXMMDSA-N	1	1	425.554	1.666	1	30		IDEFMO
CCOC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(NC(N)=[NH2+])c3c2)CCCC1	ZINC000014960843	563016101	/nfs/dbraw/zinc/01/61/01/563016101.db2.gz	ZLWOYEWRYSUZPY-UHFFFAOYSA-N	1	1	439.925	1.947	1	30		IDEFMO
CCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CC[NH+](C)CC3)C1=O)CCO2	ZINC000040409142	563101494	/nfs/dbraw/zinc/10/14/94/563101494.db2.gz	HYPUHSGNLALOQK-HIXSDJFHSA-N	1	1	443.548	1.864	1	30		IDEFMO
CC(C)OC(=O)N(C)[C@H]1C[NH2+][C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1	ZINC000096308882	563197355	/nfs/dbraw/zinc/19/73/55/563197355.db2.gz	VLUAXQQDRZDFOF-AABGKKOBSA-N	1	1	444.532	1.631	1	30		IDEFMO
CC(C)C(=O)N(C)[C@@H]1C[NH2+][C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1	ZINC000096308879	563197401	/nfs/dbraw/zinc/19/74/01/563197401.db2.gz	VVWOQMJGNBQWHG-UFYCRDLUSA-N	1	1	428.533	1.269	1	30		IDEFMO
Cc1[nH]c2ccc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC#N)cc2[nH+]1	ZINC000043073665	563118142	/nfs/dbraw/zinc/11/81/42/563118142.db2.gz	GESZKJNRBVKRKT-SFHVURJKSA-N	1	1	436.520	1.713	1	30		IDEFMO
O=C(NO)c1cnc(N2CCN([C@@H](/C=C/c3ccccc3)C[NH+]3CCOCC3)CC2)nc1	ZINC000045349617	563132167	/nfs/dbraw/zinc/13/21/67/563132167.db2.gz	IDXZLMIYGOBMPS-BXKJMJEDSA-N	1	1	438.532	1.132	1	30		IDEFMO
COC(=O)CCN(CC1CC1)C(=O)c1cc(Cl)cc(OCCCO[NH+]=C(N)N)c1	ZINC000027202251	563040624	/nfs/dbraw/zinc/04/06/24/563040624.db2.gz	RXJIQVCZQYDERR-UHFFFAOYSA-N	1	1	426.901	1.729	1	30		IDEFMO
COc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CC[NH+](C)CC3)C1=O)CCO2	ZINC000040901241	563111026	/nfs/dbraw/zinc/11/10/26/563111026.db2.gz	BCCHQHOOYJQSLX-FCDQGJHFSA-N	1	1	429.521	1.474	1	30		IDEFMO
CCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCC[NH+]3CCN(C)CC3)C1=O)CCO2	ZINC000042878882	563115929	/nfs/dbraw/zinc/11/59/29/563115929.db2.gz	QMLKOAIFZYNZEQ-HIXSDJFHSA-N	1	1	443.548	1.864	1	30		IDEFMO
CCOc1ccc2c(c1)C(=NN1CC(=O)N(CCC[NH+]3CCN(C)CC3)C1=O)CCO2	ZINC000045496463	563134500	/nfs/dbraw/zinc/13/45/00/563134500.db2.gz	CGVMLFZWFFLDTB-FCDQGJHFSA-N	1	1	429.521	1.474	1	30		IDEFMO
C[NH+]1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1	ZINC000004239188	132271468	/nfs/dbraw/zinc/27/14/68/132271468.db2.gz	LKSWSBYSUCNMQL-GOSISDBHSA-N	1	1	431.500	1.656	1	30		IDEFMO
Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCO[NH+]=C(N)N)c2F)nc1	ZINC000029042446	563072174	/nfs/dbraw/zinc/07/21/74/563072174.db2.gz	ZLEDMBUPNMQBLE-UHFFFAOYSA-N	1	1	449.437	1.678	1	30		IDEFMO
O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)C[NH2+][C@@H]1C(=O)N1CC=C(c2ccccc2)CC1	ZINC000096308876	563197419	/nfs/dbraw/zinc/19/74/19/563197419.db2.gz	YDJAXPJDHWQNLF-UFYCRDLUSA-N	1	1	442.516	1.387	1	30	in-vivo	IDEFMO
O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)C[NH2+][C@@H]1C(=O)N1CCC(c2ccccc2)CC1	ZINC000096308884	563197424	/nfs/dbraw/zinc/19/74/24/563197424.db2.gz	XLCDJKIIBWOGQT-UFYCRDLUSA-N	1	1	444.532	1.477	1	30		IDEFMO
N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCCC[NH+]1CCOCC1)OCO3	ZINC000020151308	563023899	/nfs/dbraw/zinc/02/38/99/563023899.db2.gz	XECLOLKCJBOQIH-UHFFFAOYSA-N	1	1	442.545	1.433	3	30		IDEFMO
CSCC[C@H](NC(=O)[C@@H](CCC[NH2+]C[C@@H]([NH3+])CS)Cc1ccccc1)C(=O)[O-]	ZINC000026675111	563035463	/nfs/dbraw/zinc/03/54/63/563035463.db2.gz	JVTJLYPWVINCJN-KSZLIROESA-N	1	1	427.636	1.795	1	30		IDEFMO
N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCO[NH+]=C(N)N	ZINC000029042456	563072144	/nfs/dbraw/zinc/07/21/44/563072144.db2.gz	STHCHQXQLDMISY-UHFFFAOYSA-N	1	1	435.410	1.370	1	30	in-vivo	IDEFMO
CC(C)C(=O)N(C)[C@H]1C[NH2+][C@H](C(=O)N2CC=C(c3ccccc3)CC2)[C@@H](C(=O)NO)C1	ZINC000096308878	563197379	/nfs/dbraw/zinc/19/73/79/563197379.db2.gz	VVWOQMJGNBQWHG-AABGKKOBSA-N	1	1	428.533	1.269	1	30		IDEFMO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1[C@@H](O)CCC[N@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]132	ZINC000070454821	291323034	/nfs/dbraw/zinc/32/30/34/291323034.db2.gz	ZNAQDRGQMUIKMM-HSHQEBPHSA-N	1	1	431.485	1.411	1	30	biogenic,in-vitro	IDEFMO
O=C(NO)[C@H]1C[C@@H](OC(=O)N2CCCC2)C[NH2+][C@@H]1C(=O)N1CC=C(c2ccccc2)CC1	ZINC000096308877	563197407	/nfs/dbraw/zinc/19/74/07/563197407.db2.gz	YDJAXPJDHWQNLF-AABGKKOBSA-N	1	1	442.516	1.387	1	30		IDEFMO
[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)Nn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1	ZINC000028463696	563055196	/nfs/dbraw/zinc/05/51/96/563055196.db2.gz	HMTYEBGVYZCAJY-FHWLQOOXSA-N	1	1	441.442	1.880	1	30		IDEFMO
C/C(CCN1CCCc2[nH+]c(C)c(C)cc21)=N\OC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000008035674	533417372	/nfs/dbraw/zinc/41/73/72/533417372.db2.gz	XCTZBHKPMVCQRX-WNVNTQGRSA-N	1	1	449.548	1.832	1	30		IDEFMO
Cc1cccnc1C(F)(F)CNc1ccc(C#N)c(CC(=O)NCCO[NH+]=C(N)N)c1F	ZINC000029042450	563072181	/nfs/dbraw/zinc/07/21/81/563072181.db2.gz	JHSKBUNKGPCMBL-UHFFFAOYSA-N	1	1	449.437	1.678	1	30		IDEFMO
N#Cc1ccc(NCc2cccc3cccnc32)c(F)c1CC(=O)NCCO[NH+]=C(N)N	ZINC000029043695	563072317	/nfs/dbraw/zinc/07/23/17/563072317.db2.gz	MEXWAUWKSSBECY-UHFFFAOYSA-N	1	1	435.463	1.931	1	30		IDEFMO