smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1	ZINC000003830446	552418989	/nfs/dbraw/zinc/41/89/89/552418989.db2.gz	QYQDKDWGWDOFFU-DOMZBBRYSA-N	-1	3	525.642	-0.653	40	0		KBABHM
CN(C)CCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1	ZINC000003830447	552418878	/nfs/dbraw/zinc/41/88/78/552418878.db2.gz	QYQDKDWGWDOFFU-SWLSCSKDSA-N	-1	3	525.642	-0.653	40	0		KBABHM
CN(C)CCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1	ZINC000003830448	552418986	/nfs/dbraw/zinc/41/89/86/552418986.db2.gz	QYQDKDWGWDOFFU-WFASDCNBSA-N	-1	3	525.642	-0.653	40	0		KBABHM
Cc1cc(C(=O)N2CC[C@H]([N-]S(=O)(=O)c3cn(C)cn3)C[C@H]2C(=O)N[C@@H](Cc2cccs2)C(N)=O)n(C)n1	ZINC000004151570	552443212	/nfs/dbraw/zinc/44/32/12/552443212.db2.gz	DKBWWZFLKDKPFN-SZMVWBNQSA-N	-1	3	562.678	-0.312	40	0	biogenic,in-vitro	KBABHM
Cn1cnc(S(=O)(=O)[N-][C@H]2CCN(C(=O)c3cccn3C)[C@H](C(=O)N[C@@H](Cc3cccs3)C(N)=O)C2)c1	ZINC000004151571	291639791	/nfs/dbraw/zinc/63/97/91/291639791.db2.gz	FSEGDDVWLCOEQA-IEZWGBDMSA-N	-1	3	547.663	-0.015	40	0	biogenic,in-vitro	KBABHM
COCCOCCOCCOCCOCCOCCOCCOC(=O)CCn1cc(F)c(=O)[n-]c1=O	ZINC000005662789	552506046	/nfs/dbraw/zinc/50/60/46/552506046.db2.gz	RYXLVASJFVTZJN-UHFFFAOYSA-N	-1	3	524.539	-0.645	40	0		KBABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005840282	552510877	/nfs/dbraw/zinc/51/08/77/552510877.db2.gz	UDGXUCXYLABAHY-JLHDYFKBSA-N	-1	3	568.273	-0.603	40	0		KBABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005840290	552510941	/nfs/dbraw/zinc/51/09/41/552510941.db2.gz	UDGXUCXYLABAHY-WNZSCWOMSA-N	-1	3	568.273	-0.603	40	0		KBABHM
CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005840294	552510913	/nfs/dbraw/zinc/51/09/13/552510913.db2.gz	UDGXUCXYLABAHY-LFYQSXPISA-N	-1	3	568.273	-0.603	40	0		KBABHM
CC(=O)OC[C@@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005840296	552510947	/nfs/dbraw/zinc/51/09/47/552510947.db2.gz	UDGXUCXYLABAHY-CEEVZKBLSA-N	-1	3	568.273	-0.603	40	0		KBABHM
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000006135076	552539007	/nfs/dbraw/zinc/53/90/07/552539007.db2.gz	KAWKFYNHTVUBLV-VABKMULXSA-N	-1	3	555.632	-0.163	40	0		KBABHM
CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000006135091	552538986	/nfs/dbraw/zinc/53/89/86/552538986.db2.gz	KAWKFYNHTVUBLV-ZRBLBEILSA-N	-1	3	555.632	-0.163	40	0		KBABHM
CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000006190501	552563530	/nfs/dbraw/zinc/56/35/30/552563530.db2.gz	KAWKFYNHTVUBLV-VJBWXMMDSA-N	-1	3	555.632	-0.163	40	0		KBABHM
CC(C)C[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000006190515	552563541	/nfs/dbraw/zinc/56/35/41/552563541.db2.gz	KAWKFYNHTVUBLV-ZLNRFVROSA-N	-1	3	555.632	-0.163	40	0		KBABHM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000014089262	553500422	/nfs/dbraw/zinc/50/04/22/553500422.db2.gz	KCSKQJYZSCIQRR-ODTDCTFRSA-N	-1	3	517.531	-0.909	40	0	in-vitro	KBABHM
O=C([O-])CN1CCN(Cc2cccc[n+]2[O-])CC[NH+](CC(=O)[O-])CCN(Cc2cccc[n+]2[O-])CC1	ZINC000065734891	554527260	/nfs/dbraw/zinc/52/72/60/554527260.db2.gz	RXPIRPIYDSVSOO-UHFFFAOYSA-N	-1	3	502.572	-0.956	40	0	in-vitro	KBABHM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)C(=O)[O-]	ZINC000097972821	553967564	/nfs/dbraw/zinc/96/75/64/553967564.db2.gz	WWDNAGBKUMGNDQ-JTLZFHFRSA-N	-1	3	769.901	-0.673	40	0		KBABHM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(C)C)C(=O)[O-]	ZINC000097972821	553967562	/nfs/dbraw/zinc/96/75/62/553967562.db2.gz	WWDNAGBKUMGNDQ-JTLZFHFRSA-N	-1	3	769.901	-0.673	40	0		KBABHM
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(N)=O	ZINC000098052568	554176033	/nfs/dbraw/zinc/17/60/33/554176033.db2.gz	IZXBZWOUOODINS-IRGGMKSGSA-N	-1	3	652.749	-0.044	40	0	in-vitro	KBABHM
Cn1c2ncn(CCSCC3=NS(=O)(=O)c4cc(S(N)(=O)=O)c(C(F)(F)F)cc4[N-]3)c2c(=O)n(C)c1=O	ZINC000104148886	571375311	/nfs/dbraw/zinc/37/53/11/571375311.db2.gz	JQMZNUGMQINDCT-UHFFFAOYSA-N	-1	3	581.580	-0.512	40	0		KBABHM
CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000140519590	571455852	/nfs/dbraw/zinc/45/58/52/571455852.db2.gz	WNCIWSMKRPFIJY-VNLOEDFGSA-N	-1	3	605.693	-0.249	40	0		KBABHM
CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000140519753	571455798	/nfs/dbraw/zinc/45/57/98/571455798.db2.gz	WNCIWSMKRPFIJY-CVEIBUCKSA-N	-1	3	605.693	-0.249	40	0		KBABHM
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(F)c(=O)[n-]c1=O	ZINC000150419937	571487221	/nfs/dbraw/zinc/48/72/21/571487221.db2.gz	HMVNHUZUWNUGLN-UHFFFAOYSA-N	-1	3	760.847	-0.462	40	0		KBABHM
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000245377364	572240153	/nfs/dbraw/zinc/24/01/53/572240153.db2.gz	KAWKFYNHTVUBLV-RJGXRXQPSA-N	-1	3	555.632	-0.163	40	0		KBABHM
CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000245377365	572240203	/nfs/dbraw/zinc/24/02/03/572240203.db2.gz	KAWKFYNHTVUBLV-YTFSRNRJSA-N	-1	3	555.632	-0.163	40	0		KBABHM
C[C@]1(O)CC2(CCN(C(=O)CC[C@@H]([NH3+])C(=O)[O-])CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O	ZINC000257271651	572313086	/nfs/dbraw/zinc/31/30/86/572313086.db2.gz	MZFBFYREBBMJHI-VBHSOAQHSA-N	-1	3	503.350	-0.023	40	0		KBABHM
CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(Br)c(=O)[n-]c1=O)CO2	ZINC000257315527	572317358	/nfs/dbraw/zinc/31/73/58/572317358.db2.gz	VBVBDXYSCNWKKR-NJSLBKSFSA-N	-1	3	530.376	-0.835	40	0		KBABHM
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cc(Br)c(=O)[n-]c1=O)CO2	ZINC000585286231	1066202928	/nfs/dbraw/zinc/20/29/28/1066202928.db2.gz	PJKDRHJJAUJFDH-LLKNDRQVSA-N	-1	3	529.388	-0.233	40	0		KBABHM
CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H](OC)[C@H]1CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000585293710	1066203837	/nfs/dbraw/zinc/20/38/37/1066203837.db2.gz	KREPJGOXJVPEMC-IACLWVNRSA-N	-1	3	619.720	-0.605	40	0		KBABHM
CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@@H](OC)[C@H]1CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000585293711	1066203674	/nfs/dbraw/zinc/20/36/74/1066203674.db2.gz	KREPJGOXJVPEMC-JFDBCFPISA-N	-1	3	619.720	-0.605	40	0		KBABHM