smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1c(O)c(-n2[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)c(=O)n(C)c1=O	ZINC000001566725	210360567	/nfs/dbraw/zinc/36/05/67/210360567.db2.gz	FFXXBGIOBIOYEN-UHFFFAOYSA-N	0	2	365.733	-0.428	40	0		FBABLN
CC(=O)N[C@H](CSCN(C)c1nc(N(C)C)nc(N(C)C)[nH+]1)C(=O)[O-]	ZINC000001608073	204013261	/nfs/dbraw/zinc/01/32/61/204013261.db2.gz	RBXYQZJGORPFDN-SNVBAGLBSA-N	0	2	371.467	-0.280	40	0		FBABLN
CC(=O)N[C@H](CSCN(C)c1nc(N(C)C)[nH+]c(N(C)C)n1)C(=O)[O-]	ZINC000001608073	204013257	/nfs/dbraw/zinc/01/32/57/204013257.db2.gz	RBXYQZJGORPFDN-SNVBAGLBSA-N	0	2	371.467	-0.280	40	0		FBABLN
COCCNC(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C[NH+](C)C)nn1	ZINC000003838647	483408786	/nfs/dbraw/zinc/40/87/86/483408786.db2.gz	ARTRYHKUYFBLMW-BMFZPTHFSA-N	0	2	350.467	-0.187	40	0	biogenic,in-vitro	FBABLN
COC(=O)c1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	ZINC000005055880	484331014	/nfs/dbraw/zinc/33/10/14/484331014.db2.gz	CVYWDLSWROCWAV-UHFFFAOYSA-N	0	2	353.356	-0.329	40	0		FBABLN
CCCCCCC(c1c(O)[nH]c(=O)[nH]c1=O)c1c(O)[nH]c(=O)[nH]c1=O	ZINC000005417945	207099766	/nfs/dbraw/zinc/09/97/66/207099766.db2.gz	RDVPSHRDUQLNGA-UHFFFAOYSA-N	0	2	352.347	-0.463	40	0		FBABLN
O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1)C1(C(=O)NC(=O)NC1=O)N1CCC[C@@H]21	ZINC000006885355	483851358	/nfs/dbraw/zinc/85/13/58/483851358.db2.gz	AJZAUELQWCPFGC-SRVKXCTJSA-N	0	2	368.349	-0.625	40	0		FBABLN
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)[nH]1	ZINC000008652677	207240270	/nfs/dbraw/zinc/24/02/70/207240270.db2.gz	WXSRTFBRJIXEAX-BDXYJKHTSA-N	0	2	368.209	-0.483	40	0		FBABLN
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Br)c(=O)[nH]1	ZINC000008652678	207240728	/nfs/dbraw/zinc/24/07/28/207240728.db2.gz	WXSRTFBRJIXEAX-UUOKFMHZSA-N	0	2	368.209	-0.483	40	0		FBABLN
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c(=O)[nH]1	ZINC000008652679	204338017	/nfs/dbraw/zinc/33/80/17/204338017.db2.gz	WXSRTFBRJIXEAX-FJFJXFQQSA-N	0	2	368.209	-0.895	40	0		FBABLN
CC(=O)N[C@@H](CSCN(C)c1nc(N(C)C)nc(N(C)C)[nH+]1)C(=O)[O-]	ZINC000017174801	220208781	/nfs/dbraw/zinc/20/87/81/220208781.db2.gz	RBXYQZJGORPFDN-JTQLQIEISA-N	0	2	371.467	-0.280	40	0		FBABLN
CC(=O)N[C@@H](CSCN(C)c1nc(N(C)C)[nH+]c(N(C)C)n1)C(=O)[O-]	ZINC000017174801	220208776	/nfs/dbraw/zinc/20/87/76/220208776.db2.gz	RBXYQZJGORPFDN-JTQLQIEISA-N	0	2	371.467	-0.280	40	0		FBABLN
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Br)c(=O)[nH]1	ZINC000017175382	211180712	/nfs/dbraw/zinc/18/07/12/211180712.db2.gz	WXSRTFBRJIXEAX-ICKFSKTQSA-N	0	2	368.209	-0.895	40	0		FBABLN
O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H]1CCCN1C21C(=O)NC(=O)NC1=O	ZINC000101647144	222279197	/nfs/dbraw/zinc/27/91/97/222279197.db2.gz	AJZAUELQWCPFGC-UTUOFQBUSA-N	0	2	368.349	-0.625	40	0		FBABLN
Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCCN(C(=O)COCC(=O)[O-])CC1)O2	ZINC000257201332	484264930	/nfs/dbraw/zinc/26/49/30/484264930.db2.gz	AHFXTYLAEVWBLC-HNNXBMFYSA-N	0	2	351.363	-0.572	40	0		FBABLN
Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)CCCN(C(=O)COCC(=O)[O-])CC1	ZINC000257201332	484264922	/nfs/dbraw/zinc/26/49/22/484264922.db2.gz	AHFXTYLAEVWBLC-HNNXBMFYSA-N	0	2	351.363	-0.572	40	0		FBABLN
Nc1nc2c(c(N)[nH+]1)C[C@]1(CCCN(C(=O)COCC(=O)[O-])CC1)O2	ZINC000257201333	534748311	/nfs/dbraw/zinc/74/83/11/534748311.db2.gz	AHFXTYLAEVWBLC-OAHLLOKOSA-N	0	2	351.363	-0.572	40	0		FBABLN
Nc1nc(N)c2c([nH+]1)O[C@]1(C2)CCCN(C(=O)COCC(=O)[O-])CC1	ZINC000257201333	534748307	/nfs/dbraw/zinc/74/83/07/534748307.db2.gz	AHFXTYLAEVWBLC-OAHLLOKOSA-N	0	2	351.363	-0.572	40	0		FBABLN
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	ZINC000257202905	533466473	/nfs/dbraw/zinc/46/64/73/533466473.db2.gz	ANWHZMPVMTYTSF-SECBINFHSA-N	0	2	351.388	-0.084	40	0		FBABLN
CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	ZINC000257202906	484263679	/nfs/dbraw/zinc/26/36/79/484263679.db2.gz	ANWHZMPVMTYTSF-VIFPVBQESA-N	0	2	351.388	-0.084	40	0		FBABLN
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)CN2CCOCC2)C1	ZINC000257210427	484265222	/nfs/dbraw/zinc/26/52/22/484265222.db2.gz	BUNVLYPDXPAGNA-GFCCVEGCSA-N	0	2	356.448	-0.149	40	0		FBABLN
CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)CN2CCOCC2)C1	ZINC000257210428	533467465	/nfs/dbraw/zinc/46/74/65/533467465.db2.gz	BUNVLYPDXPAGNA-LBPRGKRZSA-N	0	2	356.448	-0.149	40	0		FBABLN
Cn1cnc(S(=O)(=O)N2CC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)c1	ZINC000257329453	484266621	/nfs/dbraw/zinc/26/66/21/484266621.db2.gz	XKBKSIBLJUFYET-SECBINFHSA-N	0	2	359.433	-0.275	40	0		FBABLN
Cn1cnc(S(=O)(=O)N2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)c1	ZINC000257329454	210000512	/nfs/dbraw/zinc/00/05/12/210000512.db2.gz	XKBKSIBLJUFYET-VIFPVBQESA-N	0	2	359.433	-0.275	40	0		FBABLN
O=C([O-])c1cccc(O[C@@H]2C[N@H+](CC(=O)N3CCOCC3)C[C@H]2O)c1	ZINC000257332375	223069355	/nfs/dbraw/zinc/06/93/55/223069355.db2.gz	XXAGQJOZLXTCJQ-HUUCEWRRSA-N	0	2	350.371	-0.333	40	0		FBABLN
O=C([O-])c1cccc(O[C@@H]2C[N@@H+](CC(=O)N3CCOCC3)C[C@H]2O)c1	ZINC000257332375	223069352	/nfs/dbraw/zinc/06/93/52/223069352.db2.gz	XXAGQJOZLXTCJQ-HUUCEWRRSA-N	0	2	350.371	-0.333	40	0		FBABLN
CN1CC[NH+](CCNc2cc(-c3ccccn3)nc(NCC(=O)[O-])n2)CC1	ZINC000329013560	529771378	/nfs/dbraw/zinc/77/13/78/529771378.db2.gz	MQPLJWCJYOLHRC-UHFFFAOYSA-N	0	2	371.445	-0.462	40	0		FBABLN
O=C([O-])CNc1nc(NCCN2CCOCC2)cc(-c2ccncc2)[nH+]1	ZINC000329017848	223128975	/nfs/dbraw/zinc/12/89/75/223128975.db2.gz	NNDQNEMXLCLTDC-UHFFFAOYSA-N	0	2	358.402	-0.377	40	0		FBABLN
O=C([O-])CNc1nc(NCC[NH+]2CCOCC2)cc(-c2cccnc2)n1	ZINC000329045502	484114162	/nfs/dbraw/zinc/11/41/62/484114162.db2.gz	TVXRUKSZEHFOQT-UHFFFAOYSA-N	0	2	358.402	-0.377	40	0		FBABLN
O=C([O-])CNc1nc(NCC[NH+]2CCOCC2)cc(-c2ccccn2)n1	ZINC000329050600	484114831	/nfs/dbraw/zinc/11/48/31/484114831.db2.gz	UTOHCMUCDUBTAY-UHFFFAOYSA-N	0	2	358.402	-0.377	40	0		FBABLN
CC(=O)N1C[C@H]2C[C@@H](O)C[N@H+]2C2(CN(C(=O)c3cccc(C(=O)[O-])c3)C2)C1	ZINC000514289546	483886874	/nfs/dbraw/zinc/88/68/74/483886874.db2.gz	NWXVFQLDLHTATL-HZPDHXFCSA-N	0	2	373.409	-0.123	40	0	biogenic,in-vitro	FBABLN
CC(=O)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(C(=O)c3cccc(C(=O)[O-])c3)C2)C1	ZINC000514289546	483886873	/nfs/dbraw/zinc/88/68/73/483886873.db2.gz	NWXVFQLDLHTATL-HZPDHXFCSA-N	0	2	373.409	-0.123	40	0	biogenic,in-vitro	FBABLN
CC(=O)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(C(=O)c3cccc(C(=O)[O-])c3)C2)C1	ZINC000514289547	263774238	/nfs/dbraw/zinc/77/42/38/263774238.db2.gz	NWXVFQLDLHTATL-JKSUJKDBSA-N	0	2	373.409	-0.123	40	0	biogenic,in-vitro	FBABLN
CC(=O)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(C(=O)c3cccc(C(=O)[O-])c3)C2)C1	ZINC000514289547	263774237	/nfs/dbraw/zinc/77/42/37/263774237.db2.gz	NWXVFQLDLHTATL-JKSUJKDBSA-N	0	2	373.409	-0.123	40	0	biogenic,in-vitro	FBABLN