smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCOCC2)[C@@H](O)[C@@H](C)O1	ZINC000026475218	561790942	/nfs/dbraw/zinc/79/09/42/561790942.db2.gz	OYIWRKOSDGPKFD-MMNRRRESSA-N	1	2	597.617	1.402	1	10		KDCFLO
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	ZINC000028769124	561960725	/nfs/dbraw/zinc/96/07/25/561960725.db2.gz	KFWRSPWHXHWFJD-JYIVOWJTSA-N	1	2	639.758	1.577	1	10		KDCFLO
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	ZINC000028769124	561960724	/nfs/dbraw/zinc/96/07/24/561960724.db2.gz	KFWRSPWHXHWFJD-JYIVOWJTSA-N	1	2	639.758	1.577	1	10		KDCFLO
COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1	ZINC000028769774	561961003	/nfs/dbraw/zinc/96/10/03/561961003.db2.gz	BPXKJICUIINLGX-LLQHYSMESA-N	1	2	669.784	1.586	1	10		KDCFLO
COc1ccc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1	ZINC000028769774	561961002	/nfs/dbraw/zinc/96/10/02/561961002.db2.gz	BPXKJICUIINLGX-LLQHYSMESA-N	1	2	669.784	1.586	1	10		KDCFLO
COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@H](O2)[C@@H](O)[C@H]([NH+](C)C)[C@H]1O	ZINC000044351691	562654809	/nfs/dbraw/zinc/65/48/09/562654809.db2.gz	ZIOYGSZIUMVQSO-CWOXXLDKSA-N	1	2	549.532	1.737	1	10		KDCFLO
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](SC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000044351711	562654826	/nfs/dbraw/zinc/65/48/26/562654826.db2.gz	WMXVARAIQDCNTH-KCTIBYJUSA-N	1	2	615.657	1.305	1	10		KDCFLO
CC(C)O[C@H]1C[C@@](C)(O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000044406102	562656777	/nfs/dbraw/zinc/65/67/77/562656777.db2.gz	QLADUUPQHDJAAB-LPMDVAFNSA-N	1	2	569.607	1.652	1	10		KDCFLO
CC[NH+](CC)[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000049841222	562688110	/nfs/dbraw/zinc/68/81/10/562688110.db2.gz	MVMYIYTYHOVBNC-LYTSOOSKSA-N	1	2	640.686	1.283	1	10		KDCFLO
CCCO[C@H]1C[C@@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000049889428	562692105	/nfs/dbraw/zinc/69/21/05/562692105.db2.gz	FIFTYESPGBURPJ-KJDIZCGHSA-N	1	2	627.643	1.368	1	10		KDCFLO
CCCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c(O)c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]1O	ZINC000049898555	562692633	/nfs/dbraw/zinc/69/26/33/562692633.db2.gz	FIFTYESPGBURPJ-UBQGWKQOSA-N	1	2	627.643	1.368	1	10		KDCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCOCC2)[C@H](O)[C@@H](C)O1	ZINC000058596154	562700695	/nfs/dbraw/zinc/70/06/95/562700695.db2.gz	OYIWRKOSDGPKFD-OOVOFHBWSA-N	1	2	597.617	1.402	1	10		KDCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH+]2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000072138019	562728588	/nfs/dbraw/zinc/72/85/88/562728588.db2.gz	HHYBFIDBQVZLJL-LGZRNYCBSA-N	1	2	599.633	1.194	1	10		KDCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH+]2CCOCC2)[C@H](O)[C@H](C)O1	ZINC000072138020	562728572	/nfs/dbraw/zinc/72/85/72/562728572.db2.gz	HHYBFIDBQVZLJL-FGTOJQLDSA-N	1	2	599.633	1.194	1	10		KDCFLO
CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H]([NH+](C)C)[C@@H]2O)O[C@@H](C)[C@H](OC)[C@@]1(C)OC	ZINC000095542889	562756906	/nfs/dbraw/zinc/75/69/06/562756906.db2.gz	NNEGMXMRXKXKMQ-ZEOBNFASSA-N	1	2	729.776	1.424	1	10		KDCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1	ZINC000103246117	562819887	/nfs/dbraw/zinc/81/98/87/562819887.db2.gz	ZFWFTVFJAMSSAE-BJKOFHAPSA-N	1	2	551.710	1.371	1	10		KDCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1	ZINC000103246120	562819855	/nfs/dbraw/zinc/81/98/55/562819855.db2.gz	ZFWFTVFJAMSSAE-ZEQRLZLVSA-N	1	2	551.710	1.371	1	10		KDCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1	ZINC000103246122	562819891	/nfs/dbraw/zinc/81/98/91/562819891.db2.gz	ZFWFTVFJAMSSAE-DNQXCXABSA-N	1	2	551.710	1.371	1	10		KDCFLO
O=S(=O)(CCCCCNC1=C(O)C(O)=C1Nc1cc[nH+]cc1)N(OCCN1CCOCC1)C1CCCCC1	ZINC000103246124	562819885	/nfs/dbraw/zinc/81/98/85/562819885.db2.gz	ZFWFTVFJAMSSAE-RPWUZVMVSA-N	1	2	551.710	1.371	1	10		KDCFLO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH+]2CCOCC2)[C@@H](O)[C@H](C)O1	ZINC000105391299	562825202	/nfs/dbraw/zinc/82/52/02/562825202.db2.gz	OYIWRKOSDGPKFD-XVHPCQIXSA-N	1	2	597.617	1.402	1	10		KDCFLO
CN1CC[NH+](CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1	ZINC000299823799	562883035	/nfs/dbraw/zinc/88/30/35/562883035.db2.gz	AGENCDUGDJBVSZ-UHFFFAOYSA-N	1	2	507.616	1.852	1	10		KDCFLO
C[NH+]1CCN(CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1	ZINC000299823799	562883034	/nfs/dbraw/zinc/88/30/34/562883034.db2.gz	AGENCDUGDJBVSZ-UHFFFAOYSA-N	1	2	507.616	1.852	1	10		KDCFLO
COc1c(=O)n(C)c(Cc2ccccc2)nc1C(=O)N1CC[NH+](CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000299857196	562892151	/nfs/dbraw/zinc/89/21/51/562892151.db2.gz	MHJFAWGOKJQHAE-UHFFFAOYSA-N	1	2	551.600	1.074	1	10		KDCFLO
COc1c(=O)n(C)c(Cc2ccc(F)cc2)nc1C(=O)N1CC[NH+](CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000299859311	562892699	/nfs/dbraw/zinc/89/26/99/562892699.db2.gz	WYHWBFZHLPBORA-UHFFFAOYSA-N	1	2	569.590	1.214	1	10		KDCFLO
COc1c(=O)n(C)c(Cc2ccc(Cl)cc2)nc1C(=O)N1CC[NH+](CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000299860108	562892919	/nfs/dbraw/zinc/89/29/19/562892919.db2.gz	ZSYVHVMKDJSKFU-UHFFFAOYSA-N	1	2	586.045	1.728	1	10		KDCFLO