smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C(=O)NC1=S	ZINC000002091420	569178659	/nfs/dbraw/zinc/17/86/59/569178659.db2.gz	OVRNIVRDIZVVTQ-SSUFTNFISA-N	1	1	444.513	0.856	50	30		ICEAMO
COc1ccc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1S(=O)(=O)N1CCOCC1	ZINC000013726869	556717006	/nfs/dbraw/zinc/71/70/06/556717006.db2.gz	QNDYAFJRHQBPRV-UHFFFAOYSA-N	1	1	447.517	0.995	50	30		ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	ZINC000020354716	569361126	/nfs/dbraw/zinc/36/11/26/569361126.db2.gz	BKFMGRYXJZKXIB-SJORKVTESA-N	1	1	438.575	0.628	50	30		ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	ZINC000020354717	569361048	/nfs/dbraw/zinc/36/10/48/569361048.db2.gz	BKFMGRYXJZKXIB-IRXDYDNUSA-N	1	1	438.575	0.628	50	30		ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	ZINC000020354718	569361070	/nfs/dbraw/zinc/36/10/70/569361070.db2.gz	BKFMGRYXJZKXIB-IAGOWNOFSA-N	1	1	438.575	0.628	50	30		ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	ZINC000020354719	569361078	/nfs/dbraw/zinc/36/10/78/569361078.db2.gz	BKFMGRYXJZKXIB-DLBZAZTESA-N	1	1	438.575	0.628	50	30		ICEAMO
C=CCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C(=O)NC1=S	ZINC000020410716	569364049	/nfs/dbraw/zinc/36/40/49/569364049.db2.gz	OVRNIVRDIZVVTQ-RNQWEJQRSA-N	1	1	444.513	0.856	50	30	biogenic	ICEAMO
C=CCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C(=O)NC1=S	ZINC000020410716	569364048	/nfs/dbraw/zinc/36/40/48/569364048.db2.gz	OVRNIVRDIZVVTQ-RNQWEJQRSA-N	1	1	444.513	0.856	50	30	biogenic	ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	ZINC000020617925	527672447	/nfs/dbraw/zinc/67/24/47/527672447.db2.gz	JPMNAQBVADOKQQ-SJORKVTESA-N	1	1	438.575	0.628	50	30		ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	ZINC000020617927	527672082	/nfs/dbraw/zinc/67/20/82/527672082.db2.gz	JPMNAQBVADOKQQ-IRXDYDNUSA-N	1	1	438.575	0.628	50	30		ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1	ZINC000020617929	527671857	/nfs/dbraw/zinc/67/18/57/527671857.db2.gz	JPMNAQBVADOKQQ-IAGOWNOFSA-N	1	1	438.575	0.628	50	30		ICEAMO
O=C(NCCC[NH+]1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1	ZINC000020617931	527672520	/nfs/dbraw/zinc/67/25/20/527672520.db2.gz	JPMNAQBVADOKQQ-DLBZAZTESA-N	1	1	438.575	0.628	50	30		ICEAMO
O=C(CN1CC(=O)[O+]=N1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	ZINC000020878080	527193848	/nfs/dbraw/zinc/19/38/48/527193848.db2.gz	LXTMUTRDVRVJFE-QGZVFWFLSA-O	1	1	430.485	0.205	50	30		ICEAMO
O=C(CN1CC(=O)[O+]=N1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	ZINC000020878083	527194647	/nfs/dbraw/zinc/19/46/47/527194647.db2.gz	LXTMUTRDVRVJFE-KRWDZBQOSA-O	1	1	430.485	0.205	50	30		ICEAMO
CC(C)C[N@H+]1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	ZINC000022384945	519730020	/nfs/dbraw/zinc/73/00/20/519730020.db2.gz	FXDFHCITSBLVPV-IBGZPJMESA-N	1	1	449.577	0.931	50	30		ICEAMO
CC(C)C[N@H+]1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	ZINC000022384950	519729905	/nfs/dbraw/zinc/72/99/05/519729905.db2.gz	FXDFHCITSBLVPV-LJQANCHMSA-N	1	1	449.577	0.931	50	30		ICEAMO
Cc1cc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CC[NH+](CCO)CC4)c(C#N)c32)no1	ZINC000023425719	557353030	/nfs/dbraw/zinc/35/30/30/557353030.db2.gz	UIPWRIPCHQCYGZ-UHFFFAOYSA-N	1	1	449.475	0.297	50	30		ICEAMO
C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@H]12	ZINC000035872079	518921066	/nfs/dbraw/zinc/92/10/66/518921066.db2.gz	FYZHXOSWIJYSNR-TZIWHRDSSA-N	1	1	428.533	0.519	50	30		ICEAMO
C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]12	ZINC000035872079	518921058	/nfs/dbraw/zinc/92/10/58/518921058.db2.gz	FYZHXOSWIJYSNR-TZIWHRDSSA-N	1	1	428.533	0.519	50	30		ICEAMO
COc1ccc([C@H](C#N)N2CC[NH+](CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	ZINC000072308161	556564384	/nfs/dbraw/zinc/56/43/84/556564384.db2.gz	XVBUWZXCTJPYDH-SFHVURJKSA-N	1	1	437.504	0.325	50	30		ICEAMO
COc1ccc([C@@H](C#N)N2CC[NH+](CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	ZINC000072308162	556564310	/nfs/dbraw/zinc/56/43/10/556564310.db2.gz	XVBUWZXCTJPYDH-GOSISDBHSA-N	1	1	437.504	0.325	50	30		ICEAMO
C=CCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C(=O)NC1=S	ZINC000100750920	556663241	/nfs/dbraw/zinc/66/32/41/556663241.db2.gz	OVRNIVRDIZVVTQ-XXYUJHKVSA-N	1	1	444.513	0.856	50	30	biogenic	ICEAMO
C=CCN1C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C(=O)NC1=S	ZINC000100750920	556663240	/nfs/dbraw/zinc/66/32/40/556663240.db2.gz	OVRNIVRDIZVVTQ-XXYUJHKVSA-N	1	1	444.513	0.856	50	30	biogenic	ICEAMO
C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@H]12	ZINC000104917365	557465442	/nfs/dbraw/zinc/46/54/42/557465442.db2.gz	FYZHXOSWIJYSNR-PZJWPPBQSA-N	1	1	428.533	0.519	50	30		ICEAMO
C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@H]12	ZINC000104917365	557465440	/nfs/dbraw/zinc/46/54/40/557465440.db2.gz	FYZHXOSWIJYSNR-PZJWPPBQSA-N	1	1	428.533	0.519	50	30		ICEAMO
C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]12	ZINC000169679590	568991070	/nfs/dbraw/zinc/99/10/70/568991070.db2.gz	FYZHXOSWIJYSNR-CTNGQTDRSA-N	1	1	428.533	0.519	50	30		ICEAMO
C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]12	ZINC000169679590	568991068	/nfs/dbraw/zinc/99/10/68/568991068.db2.gz	FYZHXOSWIJYSNR-CTNGQTDRSA-N	1	1	428.533	0.519	50	30		ICEAMO
C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@H+](CC(=O)N3CCOCC3)C[C@@H]12	ZINC000169679591	568991061	/nfs/dbraw/zinc/99/10/61/568991061.db2.gz	FYZHXOSWIJYSNR-FPOVZHCZSA-N	1	1	428.533	0.519	50	30		ICEAMO
C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CC[N@@H+](CC(=O)N3CCOCC3)C[C@@H]12	ZINC000169679591	568991059	/nfs/dbraw/zinc/99/10/59/568991059.db2.gz	FYZHXOSWIJYSNR-FPOVZHCZSA-N	1	1	428.533	0.519	50	30		ICEAMO