smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(NC(N)=[NH2+])c3c2)(C(=O)[O-])CC1	ZINC000014960808	563016048	/nfs/dbraw/zinc/01/60/48/563016048.db2.gz	FZTVROFZUALKQE-UHFFFAOYSA-N	1	1	440.913	0.620	1	30		ICEFMO
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1C=NNC(N)=[NH2+]	ZINC000026741504	563036242	/nfs/dbraw/zinc/03/62/42/563036242.db2.gz	OIPUHECBNOCJSP-QXBJDTAXSA-N	1	1	432.440	0.687	1	30		ICEFMO
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C[NH+]1CCOCC1)C(=O)NO)c1ccccc1	ZINC000028226417	563051823	/nfs/dbraw/zinc/05/18/23/563051823.db2.gz	DYKLASPWVUKEIT-QYZOEREBSA-N	1	1	434.537	0.706	1	30		ICEFMO
CN[C@@H](C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000028254706	563052386	/nfs/dbraw/zinc/05/23/86/563052386.db2.gz	YFZGQCIWHNOINC-AKHDSKFASA-N	1	1	430.553	0.359	1	30		ICEFMO
CN[C@H](C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCNC(N)=[NH2+])c1ccccc1	ZINC000028254714	563052381	/nfs/dbraw/zinc/05/23/81/563052381.db2.gz	YFZGQCIWHNOINC-YRXWBPOGSA-N	1	1	430.553	0.359	1	30		ICEFMO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1	ZINC000028456462	563054781	/nfs/dbraw/zinc/05/47/81/563054781.db2.gz	NKBVOZQEYMOZNC-FPOVZHCZSA-N	1	1	449.559	0.893	1	30		ICEFMO
COc1cc2c(cc1OC)[C@H](CCO)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028473678	563055668	/nfs/dbraw/zinc/05/56/68/563055668.db2.gz	QAAMJGGJVHEAAE-SZMVWBNQSA-N	1	1	430.505	0.744	1	30		ICEFMO
COc1cc2c(cc1OC)[C@@H](CCO)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028473681	563055666	/nfs/dbraw/zinc/05/56/66/563055666.db2.gz	QAAMJGGJVHEAAE-RYQLBKOJSA-N	1	1	430.505	0.744	1	30		ICEFMO
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccc(C=NNC(N)=[NH2+])cc2nc1-3	ZINC000029474172	563080834	/nfs/dbraw/zinc/08/08/34/563080834.db2.gz	RNMVVEBMTLNISC-GTMNDQSHSA-N	1	1	432.440	0.687	1	30		ICEFMO
CC[C@@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccc(C=NNC(N)=[NH2+])cc2nc1-3	ZINC000029474176	563080808	/nfs/dbraw/zinc/08/08/08/563080808.db2.gz	RNMVVEBMTLNISC-STQWRJCISA-N	1	1	432.440	0.687	1	30		ICEFMO
N#Cc1c(C(=O)NCC[N@H+](CCO)C[C@@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12	ZINC000029563118	563082391	/nfs/dbraw/zinc/08/23/91/563082391.db2.gz	ROOWAJNIDKVBME-OAHLLOKOSA-N	1	1	441.448	0.001	1	30		ICEFMO
N#Cc1c(C(=O)NCC[N@H+](CCO)C[C@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12	ZINC000029563122	563082378	/nfs/dbraw/zinc/08/23/78/563082378.db2.gz	ROOWAJNIDKVBME-HNNXBMFYSA-N	1	1	441.448	0.001	1	30		ICEFMO
C[NH+]1CCN(CCCCN2C(=O)CN(N=C3CCOc4ccc(C(N)=O)cc43)C2=O)CC1	ZINC000040899069	563110839	/nfs/dbraw/zinc/11/08/39/563110839.db2.gz	KKLNPRCVCJWFJT-HKOYGPOVSA-N	1	1	442.520	0.564	1	30		ICEFMO
O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)C[NH2+][C@@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045253983	563126911	/nfs/dbraw/zinc/12/69/11/563126911.db2.gz	YLTJCMLZAIRVFF-FHWLQOOXSA-N	1	1	445.520	0.420	1	30		ICEFMO
O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)C[NH2+][C@@H]1C(=O)N1CC=C(c2ccccc2)C1	ZINC000045258513	563127508	/nfs/dbraw/zinc/12/75/08/563127508.db2.gz	JRJYBZYDJRBFTK-FHWLQOOXSA-N	1	1	428.489	0.997	1	30		ICEFMO
[NH3+]CCCCNC(=O)C[C@@H]1CN[C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1	ZINC000045259466	563127556	/nfs/dbraw/zinc/12/75/56/563127556.db2.gz	QQKFJAPYPOIWRW-RBAQFSTRSA-N	1	1	445.564	0.347	1	30		ICEFMO
[NH3+]CCCCNC(=O)C[C@@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1	ZINC000045259469	563127588	/nfs/dbraw/zinc/12/75/88/563127588.db2.gz	QQKFJAPYPOIWRW-SAJDGTNDSA-N	1	1	445.564	0.347	1	30		ICEFMO
[NH3+]CCCCNC(=O)C[C@H]1CN[C@H](C(=O)N2CC[C@@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1	ZINC000045259473	563127586	/nfs/dbraw/zinc/12/75/86/563127586.db2.gz	QQKFJAPYPOIWRW-KRQVXIAISA-N	1	1	445.564	0.347	1	30		ICEFMO
[NH3+]CCCCNC(=O)C[C@H]1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1	ZINC000045259476	563127591	/nfs/dbraw/zinc/12/75/91/563127591.db2.gz	QQKFJAPYPOIWRW-WBKMXMRLSA-N	1	1	445.564	0.347	1	30		ICEFMO
N#Cc1ccc(NC(=O)C[NH+]2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)cc1	ZINC000049032222	563135849	/nfs/dbraw/zinc/13/58/49/563135849.db2.gz	AWFQOVKIRYDOSH-GOSISDBHSA-N	1	1	427.534	0.562	1	30		ICEFMO
N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)NCCc2cccs2)CC1	ZINC000049033381	563135950	/nfs/dbraw/zinc/13/59/50/563135950.db2.gz	NWLDGTLUABKWJV-MRXNPFEDSA-N	1	1	436.607	0.472	1	30		ICEFMO
N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)NCc2ccccc2F)CC1	ZINC000049033383	563135952	/nfs/dbraw/zinc/13/59/52/563135952.db2.gz	HTFIUMLOJYFBJU-QGZVFWFLSA-N	1	1	434.541	0.507	1	30		ICEFMO
C[NH+]1CCN(c2ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc2[N+](=O)[O-])CC1	ZINC000049046174	563136602	/nfs/dbraw/zinc/13/66/02/563136602.db2.gz	KWMBXUBLZNWNEQ-UHFFFAOYSA-N	1	1	436.469	0.852	1	30		ICEFMO
N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)Nc2ccc3c(c2)OCO3)CC1	ZINC000049090044	563138177	/nfs/dbraw/zinc/13/81/77/563138177.db2.gz	OASDCJSRYNEVPG-MRXNPFEDSA-N	1	1	446.533	0.419	1	30		ICEFMO
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NO	ZINC000084671692	563175355	/nfs/dbraw/zinc/17/53/55/563175355.db2.gz	ODMOSMMJOUTWGM-BZSNNMDCSA-N	1	1	430.509	0.043	1	30		ICEFMO
CC[N@H+]1C[C@]23O[C@H]2C[C@H](O)[C@]24[C@H]1[C@H](C[C@H]32)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC	ZINC000095909265	291311334	/nfs/dbraw/zinc/31/13/34/291311334.db2.gz	ILGAPGCSXYBIJK-KTNVHQDHSA-N	1	1	449.544	0.332	1	30	biogenic,in-vitro	ICEFMO