smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1	ZINC000004879775	556017299	/nfs/dbraw/zinc/01/72/99/556017299.db2.gz	ZONAGHVOMFNRBH-HZPDHXFCSA-N	0	1	447.448	-0.987	40	0		IBABMN
COC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1	ZINC000004879776	556017310	/nfs/dbraw/zinc/01/73/10/556017310.db2.gz	ZONAGHVOMFNRBH-CVEARBPZSA-N	0	1	447.448	-0.987	40	0		IBABMN
COC(=O)[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1	ZINC000004879779	556017596	/nfs/dbraw/zinc/01/75/96/556017596.db2.gz	ZONAGHVOMFNRBH-JKSUJKDBSA-N	0	1	447.448	-0.987	40	0		IBABMN
COC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1	ZINC000004879781	556017673	/nfs/dbraw/zinc/01/76/73/556017673.db2.gz	ZONAGHVOMFNRBH-HOTGVXAUSA-N	0	1	447.448	-0.987	40	0		IBABMN
Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028821	556028916	/nfs/dbraw/zinc/02/89/16/556028916.db2.gz	SQFUCRKGHXROBP-FKTWKVNYSA-N	0	1	428.441	-0.379	40	0		IBABMN
Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028822	556028877	/nfs/dbraw/zinc/02/88/77/556028877.db2.gz	SQFUCRKGHXROBP-PKQIFIBESA-N	0	1	428.441	-0.379	40	0		IBABMN
Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028824	556028926	/nfs/dbraw/zinc/02/89/26/556028926.db2.gz	SQFUCRKGHXROBP-QBGGIVCHSA-N	0	1	428.441	-0.379	40	0		IBABMN
Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@@H](N(C)C)[C@H](O)[C@H](C(N)=O)C(=O)[C@]1(O)C2=O	ZINC000005028825	556029306	/nfs/dbraw/zinc/02/93/06/556029306.db2.gz	SQFUCRKGHXROBP-MDNJMMKTSA-N	0	1	428.441	-0.379	40	0		IBABMN
CNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)nn1	ZINC000008627190	291305498	/nfs/dbraw/zinc/30/54/98/291305498.db2.gz	WAGDNAZDVTWHKL-IZZBFERCSA-N	0	1	448.499	-0.635	40	0	biogenic,in-vitro	IBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(OC)ccc2OC)CC1	ZINC000022609760	521673588	/nfs/dbraw/zinc/67/35/88/521673588.db2.gz	CBTXAAXLTXKQBC-SFHVURJKSA-N	0	1	447.536	-0.003	40	0		IBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2cc(OC)ccc2OC)CC1	ZINC000022609764	521674398	/nfs/dbraw/zinc/67/43/98/521674398.db2.gz	CBTXAAXLTXKQBC-GOSISDBHSA-N	0	1	447.536	-0.003	40	0		IBABMN
COc1ccc(S(=O)(=O)NCCN2CCN(C)CC2)cc1C(=O)N1CCOCC1	ZINC000022935138	525058701	/nfs/dbraw/zinc/05/87/01/525058701.db2.gz	WEYHAKFXYDJAHC-UHFFFAOYSA-N	0	1	426.539	-0.307	40	0		IBABMN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nn[nH]n1	ZINC000033384378	556563467	/nfs/dbraw/zinc/56/34/67/556563467.db2.gz	GHDZPPVMJHNNEZ-CBBWQLFWSA-N	0	1	430.370	-0.838	40	0		IBABMN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nn[n-]n1	ZINC000033384378	556563463	/nfs/dbraw/zinc/56/34/63/556563463.db2.gz	GHDZPPVMJHNNEZ-CBBWQLFWSA-N	0	1	430.370	-0.838	40	0		IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454967	526135403	/nfs/dbraw/zinc/13/54/03/526135403.db2.gz	KHWKLNXMSVVKCH-QSZLYVTFSA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454969	526135018	/nfs/dbraw/zinc/13/50/18/526135018.db2.gz	KHWKLNXMSVVKCH-JFDWIMJISA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454973	526134447	/nfs/dbraw/zinc/13/44/47/526134447.db2.gz	KHWKLNXMSVVKCH-YRBSRBFQSA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C3	ZINC000035454976	526134672	/nfs/dbraw/zinc/13/46/72/526134672.db2.gz	KHWKLNXMSVVKCH-NQYOZRFVSA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
CC(C)C[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000036092293	556271844	/nfs/dbraw/zinc/27/18/44/556271844.db2.gz	XMQSOOJRRVEHRO-IXDOHACOSA-N	0	1	434.541	-0.080	40	0		IBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(NC(C)=O)cc2)CC1	ZINC000038784385	556619693	/nfs/dbraw/zinc/61/96/93/556619693.db2.gz	NIAVPDSPSAKWCI-IBGZPJMESA-N	0	1	444.536	-0.062	40	0		IBABMN
CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(NC(C)=O)cc2)CC1	ZINC000038784388	556619676	/nfs/dbraw/zinc/61/96/76/556619676.db2.gz	NIAVPDSPSAKWCI-LJQANCHMSA-N	0	1	444.536	-0.062	40	0		IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3	ZINC000038940718	291307384	/nfs/dbraw/zinc/30/73/84/291307384.db2.gz	QVUPQEXKTXSMKX-JJDILSOYSA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O	ZINC000059889571	556805149	/nfs/dbraw/zinc/80/51/49/556805149.db2.gz	FEARKJXFXOBPLB-BZSNNMDCSA-N	0	1	447.536	-0.615	40	0		IBABMN
CN1CCN(S(C)(=O)=O)C[C@H]1c1nnc2ccc(C(=O)N3CCCN(C)CC3)cn21	ZINC000096267992	557193631	/nfs/dbraw/zinc/19/36/31/557193631.db2.gz	CQMJYILDXNYNKU-INIZCTEOSA-N	0	1	435.554	-0.245	40	0		IBABMN
CN1CCN(S(C)(=O)=O)C[C@@H]1c1nnc2ccc(C(=O)N3CCCN(C)CC3)cn21	ZINC000096267993	557193595	/nfs/dbraw/zinc/19/35/95/557193595.db2.gz	CQMJYILDXNYNKU-MRXNPFEDSA-N	0	1	435.554	-0.245	40	0		IBABMN
CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cc(N4CCOCC4)cnn3)CC2)CC1	ZINC000224321399	568918455	/nfs/dbraw/zinc/91/84/55/568918455.db2.gz	GXNCOGBXULBQCY-UHFFFAOYSA-N	0	1	438.554	-0.367	40	0		IBABMN
CS(=O)(=O)N1CCC(C(=O)N2CCN(c3cnnc(N4CCOCC4)c3)CC2)CC1	ZINC000224330575	568920969	/nfs/dbraw/zinc/92/09/69/568920969.db2.gz	OGMMMNRNLUCYBQ-UHFFFAOYSA-N	0	1	438.554	-0.367	40	0		IBABMN
COc1ncccc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3cnn(C)c3)O[C@@H]2[C@@H]1O	ZINC000225516838	291306716	/nfs/dbraw/zinc/30/67/16/291306716.db2.gz	FRVJRNIDFPUQSA-PNDFQMOFSA-N	0	1	431.493	-0.094	40	0	biogenic,in-vitro	IBABMN
COc1ncccc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3nccn3C)O[C@@H]2[C@@H]1O	ZINC000225519818	291306762	/nfs/dbraw/zinc/30/67/62/291306762.db2.gz	QNZVBCNLIUYGIK-AFJOWOCMSA-N	0	1	431.493	-0.094	40	0	biogenic,in-vitro	IBABMN
O=S1(=O)NC[C@H](O)CN(CC2CC2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2ccccc21	ZINC000253401901	569264961	/nfs/dbraw/zinc/26/49/61/569264961.db2.gz	NRPBOUNKLPIWQZ-LJCCNALRSA-N	0	1	426.535	-0.068	40	0		IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500744	560039011	/nfs/dbraw/zinc/03/90/11/560039011.db2.gz	KHWKLNXMSVVKCH-GCPNWKPMSA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500746	560039027	/nfs/dbraw/zinc/03/90/27/560039027.db2.gz	KHWKLNXMSVVKCH-GTWBZJPCSA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500748	560039022	/nfs/dbraw/zinc/03/90/22/560039022.db2.gz	KHWKLNXMSVVKCH-IWUPOPMTSA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@H](C(C)(C)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3	ZINC000253500750	560039017	/nfs/dbraw/zinc/03/90/17/560039017.db2.gz	KHWKLNXMSVVKCH-SQJYZKEISA-N	0	1	438.429	-0.294	40	0	biogenic,in-vitro	IBABMN
COCC(=O)NC[C@]1(O)CN(Cc2ccc(OCCCN3CCCC3=O)cc2)C[C@H]1O	ZINC000257226559	556708649	/nfs/dbraw/zinc/70/86/49/556708649.db2.gz	FLDOZIVXSARSGA-KNQAVFIVSA-N	0	1	435.521	-0.252	40	0		IBABMN
O=C(NC[C@]1(O)CCN(Cc2cccc(CN3CCOCC3)c2)C[C@H]1O)c1cnc[nH]1	ZINC000257258882	556712280	/nfs/dbraw/zinc/71/22/80/556712280.db2.gz	KVWZQYZMBSXPIK-IFMALSPDSA-N	0	1	429.521	-0.030	40	0		IBABMN
COCC(=O)NC[C@]1(O)CCN(Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O	ZINC000257276006	556714114	/nfs/dbraw/zinc/71/41/14/556714114.db2.gz	NRZCCLUBNWGFLR-DENIHFKCSA-N	0	1	435.521	-0.252	40	0		IBABMN
O=C(NC[C@]1(O)CCN(Cc2ccc(OCCOCCO)cc2)C[C@H]1O)c1cnc[nH]1	ZINC000257309420	556718181	/nfs/dbraw/zinc/71/81/81/556718181.db2.gz	UAWFKOBETJJJRT-TZIWHRDSSA-N	0	1	434.493	-0.475	40	0		IBABMN
COc1cc(CN2C[C@H](O)C[C@@H](NC(C)=O)[C@H](O)C2)ccc1OCCN1CCOCC1	ZINC000585272006	557216763	/nfs/dbraw/zinc/21/67/63/557216763.db2.gz	IGNFKYDLZBGWDA-VAMGGRTRSA-N	0	1	437.537	-0.162	40	0		IBABMN
CN(C)CC(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2	ZINC000585284773	557224498	/nfs/dbraw/zinc/22/44/98/557224498.db2.gz	HQYUWCBYPRKODF-XOBRGWDASA-N	0	1	448.524	-0.931	40	0		IBABMN
CN(C)CC(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2	ZINC000585286737	557225639	/nfs/dbraw/zinc/22/56/39/557225639.db2.gz	UODNLHGYUWMEDR-JLTOFOAXSA-N	0	1	448.524	-0.931	40	0		IBABMN
Cc1cccnc1CNC[C@H]1O[C@@H]2C[C@@H](CC(=O)N3CCS(=O)(=O)CC3)O[C@@H]2[C@@H]1O	ZINC000604381872	557236328	/nfs/dbraw/zinc/23/63/28/557236328.db2.gz	SJERHLJOPZFCLY-UZKILMIQSA-N	0	1	439.534	-0.587	40	0	biogenic,in-vitro	IBABMN
O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1)N1CCS(=O)(=O)CC1	ZINC000952844778	1074121143	/nfs/dbraw/zinc/12/11/43/1074121143.db2.gz	ZGCMSYDALJFACJ-ZLJHSHKTSA-N	0	1	443.497	-0.757	40	0	biogenic,in-vitro	IBABMN