smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ccc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2c1	ZINC000003989113	561693166	/nfs/dbraw/zinc/69/31/66/561693166.db2.gz	ITTQCWBIABCPEL-RGCMKSIDSA-N	-3	1	542.223	-0.164	1	30		KBEFML
N#Cc1ccc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)c2c1	ZINC000003989113	561693165	/nfs/dbraw/zinc/69/31/65/561693165.db2.gz	ITTQCWBIABCPEL-RGCMKSIDSA-N	-3	1	542.223	-0.164	1	30		KBEFML
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013642583	561722126	/nfs/dbraw/zinc/72/21/26/561722126.db2.gz	ZJPPQZWXGCJYRT-RVXWVPLUSA-N	-2	1	507.333	-0.204	1	30		KBEFML
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000013642583	561722124	/nfs/dbraw/zinc/72/21/24/561722124.db2.gz	ZJPPQZWXGCJYRT-RVXWVPLUSA-N	-2	1	507.333	-0.204	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[nH]c4cc(=O)c(O)cc-4n3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577882	561802532	/nfs/dbraw/zinc/80/25/32/561802532.db2.gz	LUXMVYRTRBXDGL-BZEPDPMESA-N	-2	1	672.658	-0.168	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3c[nH]c4cc(=O)c(O)cc-4n3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026577883	561802442	/nfs/dbraw/zinc/80/24/42/561802442.db2.gz	LUXMVYRTRBXDGL-GFMBEEIDSA-N	-2	1	672.658	-0.168	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc4ccc([O-])c(O)c4oc3=O)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579288	561804453	/nfs/dbraw/zinc/80/44/53/561804453.db2.gz	MGBVWAPICUGZND-FZYHFMHZSA-N	-3	1	688.653	-0.005	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579779	561805193	/nfs/dbraw/zinc/80/51/93/561805193.db2.gz	XJGLINHMWGHFLG-XUJDNNRQSA-N	-2	1	645.632	-0.239	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026639492	561806396	/nfs/dbraw/zinc/80/63/96/561806396.db2.gz	XJGLINHMWGHFLG-CKFBAKFTSA-N	-2	1	645.632	-0.239	1	30		KBEFML
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nn[nH]n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027094686	561837906	/nfs/dbraw/zinc/83/79/06/561837906.db2.gz	SNRWLRRQENWTGR-UBAHACBWSA-N	-2	1	546.533	-0.221	1	30		KBEFML
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1nn[n-]n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1	ZINC000027094686	561837904	/nfs/dbraw/zinc/83/79/04/561837904.db2.gz	SNRWLRRQENWTGR-UBAHACBWSA-N	-3	1	546.533	-0.221	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)n3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212974	561847536	/nfs/dbraw/zinc/84/75/36/561847536.db2.gz	RKXKXFMQAKQXFL-YKPJPEQOSA-N	-2	1	609.672	-0.206	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)n3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212978	561847544	/nfs/dbraw/zinc/84/75/44/561847544.db2.gz	RKXKXFMQAKQXFL-GOLHDHSTSA-N	-2	1	609.672	-0.206	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)n3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212982	561847521	/nfs/dbraw/zinc/84/75/21/561847521.db2.gz	RKXKXFMQAKQXFL-OMAIGZNCSA-N	-2	1	609.672	-0.206	1	30		KBEFML
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(N)n3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-]	ZINC000027212986	561847531	/nfs/dbraw/zinc/84/75/31/561847531.db2.gz	RKXKXFMQAKQXFL-WDDNQZOASA-N	-2	1	609.672	-0.206	1	30		KBEFML
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](CC3CCCCC3)NC=O)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821218	561966394	/nfs/dbraw/zinc/96/63/94/561966394.db2.gz	AQAVSGYMVJTACR-IJJPRPOHSA-N	-2	1	565.580	-0.359	1	30		KBEFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(Cl)cc2[O-])[C@@H](O)[C@H]1O	ZINC000028865775	561973446	/nfs/dbraw/zinc/97/34/46/561973446.db2.gz	AVIWYLJMLPPXAR-CNEMSGBDSA-N	-2	1	500.877	-0.347	1	30		KBEFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2cc(Cl)ccc2[O-])[C@@H](O)[C@H]1O	ZINC000028865782	561973434	/nfs/dbraw/zinc/97/34/34/561973434.db2.gz	GFTRYPBCUKWZDW-CNEMSGBDSA-N	-2	1	500.877	-0.347	1	30		KBEFML
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(Br)cc2[O-])[C@@H](O)[C@H]1O	ZINC000028865793	561973415	/nfs/dbraw/zinc/97/34/15/561973415.db2.gz	LBMUMYMHOQVHIS-CNEMSGBDSA-N	-2	1	545.328	-0.238	1	30		KBEFML
C=C1[C@@H](n2cnc3c2nc(N)[nH]c3=O)C[C@H](O)[C@H]1O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000040915440	562083905	/nfs/dbraw/zinc/08/39/05/562083905.db2.gz	ZTWBIZVVFNIRSF-HAFWLYHUSA-N	-3	1	503.194	-0.724	1	30		KBEFML
C=C1[C@@H](n2cnc3c2nc(N)[nH]c3=O)C[C@H](O)[C@H]1O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000040915440	562083904	/nfs/dbraw/zinc/08/39/04/562083904.db2.gz	ZTWBIZVVFNIRSF-HAFWLYHUSA-N	-3	1	503.194	-0.724	1	30		KBEFML
CCCCCCCC[NH+](CCN(CC[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043409176	562648265	/nfs/dbraw/zinc/64/82/65/562648265.db2.gz	IYLSLQVYJFYPCO-UHFFFAOYSA-N	-3	1	548.634	-0.022	1	30		KBEFML
CCCCCCCC[NH+](CCN(CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043409176	562648264	/nfs/dbraw/zinc/64/82/64/562648264.db2.gz	IYLSLQVYJFYPCO-UHFFFAOYSA-N	-3	1	548.634	-0.022	1	30		KBEFML
CCCCCCCC[N@@H+](CCN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000043409176	562648263	/nfs/dbraw/zinc/64/82/63/562648263.db2.gz	IYLSLQVYJFYPCO-UHFFFAOYSA-N	-3	1	548.634	-0.022	1	30		KBEFML
C=CC[C@@H]1O[C@@H](CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H](O)[C@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000043574645	562649899	/nfs/dbraw/zinc/64/98/99/562649899.db2.gz	BPYVGPVSMQJZSB-BJDJZHNGSA-N	-3	1	536.260	-0.176	1	30		KBEFML
C=CC[C@@H]1O[C@@H](CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H](O)[C@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000043574645	562649898	/nfs/dbraw/zinc/64/98/98/562649898.db2.gz	BPYVGPVSMQJZSB-BJDJZHNGSA-N	-3	1	536.260	-0.176	1	30		KBEFML
N#Cc1ccc2c(ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c2=O)c1	ZINC000043574828	562649983	/nfs/dbraw/zinc/64/99/83/562649983.db2.gz	OZPJLFZMWYRSLN-RGCMKSIDSA-N	-3	1	542.223	-0.164	1	30		KBEFML
N#Cc1ccc2c(ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]3O)c2=O)c1	ZINC000043574828	562649982	/nfs/dbraw/zinc/64/99/82/562649982.db2.gz	OZPJLFZMWYRSLN-RGCMKSIDSA-N	-3	1	542.223	-0.164	1	30		KBEFML
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049089236	562664384	/nfs/dbraw/zinc/66/43/84/562664384.db2.gz	ZJPPQZWXGCJYRT-PBWSWVRCSA-N	-2	1	507.333	-0.204	1	30		KBEFML
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049089236	562664383	/nfs/dbraw/zinc/66/43/83/562664383.db2.gz	ZJPPQZWXGCJYRT-PBWSWVRCSA-N	-2	1	507.333	-0.204	1	30		KBEFML
CC(=O)NCCCC[C@H](NC(=O)CCNC(=O)CCCC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](C)[P@](=O)([O-])O[C@H](C)C(=O)[O-]	ZINC000049759789	562676126	/nfs/dbraw/zinc/67/61/26/562676126.db2.gz	AKOVCNIYUNQZRF-NJAFHUGGSA-N	-2	1	649.591	-0.801	1	30		KBEFML
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785884	562684171	/nfs/dbraw/zinc/68/41/71/562684171.db2.gz	AIQOZEVFCHZSQI-RVXWVPLUSA-N	-3	1	587.312	-0.087	1	30		KBEFML
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049785884	562684170	/nfs/dbraw/zinc/68/41/70/562684170.db2.gz	AIQOZEVFCHZSQI-RVXWVPLUSA-N	-3	1	587.312	-0.087	1	30		KBEFML
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049792781	562684484	/nfs/dbraw/zinc/68/44/84/562684484.db2.gz	FTJPATYZMMUHDG-FSUOKIBISA-N	-2	1	527.323	-0.346	1	30		KBEFML
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049792781	562684483	/nfs/dbraw/zinc/68/44/83/562684483.db2.gz	FTJPATYZMMUHDG-FSUOKIBISA-N	-2	1	527.323	-0.346	1	30		KBEFML
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049792782	562684462	/nfs/dbraw/zinc/68/44/62/562684462.db2.gz	FTJPATYZMMUHDG-XKLVTHTNSA-N	-2	1	527.323	-0.346	1	30		KBEFML
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049792782	562684461	/nfs/dbraw/zinc/68/44/61/562684461.db2.gz	FTJPATYZMMUHDG-XKLVTHTNSA-N	-2	1	527.323	-0.346	1	30		KBEFML
Cc1nc2c(ncn2[C@@H]2O[C@H](CS)[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]2O)c(N)n1	ZINC000064548396	562707789	/nfs/dbraw/zinc/70/77/89/562707789.db2.gz	IKGRYALWOXQHIM-IOSLPCCCSA-N	-3	1	537.277	-0.383	1	30		KBEFML
Cc1nc2c(ncn2[C@@H]2O[C@H](CS)[C@@H](O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]2O)c(N)n1	ZINC000064548396	562707788	/nfs/dbraw/zinc/70/77/88/562707788.db2.gz	IKGRYALWOXQHIM-IOSLPCCCSA-N	-3	1	537.277	-0.383	1	30		KBEFML
N[C@@H](CS)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000072173409	562730946	/nfs/dbraw/zinc/73/09/46/562730946.db2.gz	ZQJHZFHGOFQOED-HJWJTTGWSA-N	-2	1	539.636	-0.699	1	30		KBEFML
C=C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000084596196	562743621	/nfs/dbraw/zinc/74/36/21/562743621.db2.gz	SDTZCTNJZHBCKM-VUXODMRMSA-N	-3	1	532.232	-0.843	1	30		KBEFML
C=C[C@@]1(c2ccc3c(N)ncnn32)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000084596196	562743620	/nfs/dbraw/zinc/74/36/20/562743620.db2.gz	SDTZCTNJZHBCKM-VUXODMRMSA-N	-3	1	532.232	-0.843	1	30		KBEFML
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c([N-]S(C)(=O)=O)cc(F)c4C[C@H]3C[C@@H]12	ZINC000084726771	562751361	/nfs/dbraw/zinc/75/13/61/562751361.db2.gz	GCDFCAJOHQAHAS-UZEMMFJPSA-N	-2	1	525.511	-0.369	1	30		KBEFML
C=C[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000146993556	562838989	/nfs/dbraw/zinc/83/89/89/562838989.db2.gz	ISYQGHJPQYDDBN-PKIKSRDPSA-N	-3	1	511.185	-0.679	1	30		KBEFML
C=C[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O	ZINC000146993556	562838988	/nfs/dbraw/zinc/83/89/88/562838988.db2.gz	ISYQGHJPQYDDBN-PKIKSRDPSA-N	-3	1	511.185	-0.679	1	30		KBEFML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150338763	291620242	/nfs/dbraw/zinc/62/02/42/291620242.db2.gz	FHJKRASPFQAQCV-DXCRNWCTSA-N	-2	1	754.794	-0.143	1	30	endogenous,in-man	KBEFML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150338766	291620283	/nfs/dbraw/zinc/62/02/83/291620283.db2.gz	FHJKRASPFQAQCV-CWVGWIBMSA-N	-2	1	754.794	-0.143	1	30	endogenous,in-man	KBEFML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2ccc(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000150338769	291620231	/nfs/dbraw/zinc/62/02/31/291620231.db2.gz	FHJKRASPFQAQCV-AHEPSBAQSA-N	-2	1	754.794	-0.143	1	30	endogenous,in-man	KBEFML
C#CCCC#Cc1cccc(CONc2ccn([C@@H]3O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]3O)c(=O)n2)c1	ZINC000169328395	562858351	/nfs/dbraw/zinc/85/83/51/562858351.db2.gz	HBDLPKDBEOEVAO-CWJKEVGVSA-N	-2	1	585.399	0.397	1	30		KBEFML
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C#C[C@]1(CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](c2ccc3c(N)ncnn32)[C@H](F)[C@@H]1O	ZINC000473133695	562900367	/nfs/dbraw/zinc/90/03/67/562900367.db2.gz	BETWKMRUTKBISL-MRBYEJRBSA-N	-3	1	532.207	-0.203	1	30		KBEFML