smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC000530270778	1073765502	/nfs/dbraw/zinc/76/55/02/1073765502.db2.gz	VENMDQHUMKSKNW-UHFFFAOYSA-N	-2	1	395.379	-0.188	20	30		GBEDML
Cn1cc(C#N)c([N-]S(=O)(=O)CCCS(=O)(=O)[N-]CC(C)(F)F)n1	ZINC000563638210	530207982	/nfs/dbraw/zinc/20/79/82/530207982.db2.gz	WYUYLSVWINTOEX-UHFFFAOYSA-N	-2	1	385.418	-0.002	20	30		GBEDML
C[C@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)N1C(=O)NC2(CCCC2)C1=O	ZINC000735569076	598357186	/nfs/dbraw/zinc/35/71/86/598357186.db2.gz	DGWPZPKLRWCWSO-SSDOTTSWSA-N	-2	1	384.360	-0.347	20	30		GBEDML
C[C@@H](C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1)N1C(=O)NC2(CCCC2)C1=O	ZINC000735569080	598357396	/nfs/dbraw/zinc/35/73/96/598357396.db2.gz	DGWPZPKLRWCWSO-ZETCQYMHSA-N	-2	1	384.360	-0.347	20	30		GBEDML
CC(C)(C)OC(=O)NCCOCC(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000735636307	598748729	/nfs/dbraw/zinc/74/87/29/598748729.db2.gz	STJGXCPWCQYURB-UHFFFAOYSA-N	-2	1	377.365	-0.059	20	30		GBEDML
CC1CCC(NS(=O)(=O)CC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)CC1	ZINC000736243627	598555119	/nfs/dbraw/zinc/55/51/19/598555119.db2.gz	XIAVNNDAQNATJG-UHFFFAOYSA-N	-2	1	393.433	-0.102	20	30		GBEDML
COC(=O)Cc1c(C#N)c(NC=C2C(=O)[N-]C(=S)NC2=O)sc1C(=O)[O-]	ZINC000737627968	599829581	/nfs/dbraw/zinc/82/95/81/599829581.db2.gz	NFJAHDBYQWHLFE-UHFFFAOYSA-N	-2	1	394.390	-0.140	20	30		GBEDML
N#Cc1[n-]c(NC(=O)c2cc(C(N)=O)n(-c3ccccc3)n2)nc1-c1nn[n-]n1	ZINC000737705188	598718660	/nfs/dbraw/zinc/71/86/60/598718660.db2.gz	LMAYGCXNMQMIKJ-UHFFFAOYSA-N	-2	1	389.339	-0.002	20	30		GBEDML
COC(=O)c1sc(NC=C2C(=O)[N-]C(=S)NC2=O)c(C#N)c1CC(=O)[O-]	ZINC000737718068	599829748	/nfs/dbraw/zinc/82/97/48/599829748.db2.gz	GVLORQOYIAURHQ-UHFFFAOYSA-N	-2	1	394.390	-0.140	20	30		GBEDML
Cn1c2ncn(C=C([O-])C(C(=O)[O-])c3nc4ccccc4[nH]3)c2c(=O)n(C)c1=O	ZINC000738999382	600110136	/nfs/dbraw/zinc/11/01/36/600110136.db2.gz	PWHAJNONKVZZTO-UHFFFAOYSA-N	-2	1	396.363	-0.163	20	30		GBEDML
C[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000820451419	607323908	/nfs/dbraw/zinc/32/39/08/607323908.db2.gz	VMMHBXQZASYISK-LURJTMIESA-N	-2	1	393.414	-0.172	20	30		GBEDML
C[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000820451431	607324077	/nfs/dbraw/zinc/32/40/77/607324077.db2.gz	VMMHBXQZASYISK-ZCFIWIBFSA-N	-2	1	393.414	-0.172	20	30		GBEDML
C[C@@]1(c2ccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cc2)NC(=O)NC1=O	ZINC000820628787	606196814	/nfs/dbraw/zinc/19/68/14/606196814.db2.gz	NWQLEULJLPNUPI-INIZCTEOSA-N	-2	1	392.339	-0.232	20	30		GBEDML
C[C@]1(c2ccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)cc2)NC(=O)NC1=O	ZINC000820628794	606196599	/nfs/dbraw/zinc/19/65/99/606196599.db2.gz	NWQLEULJLPNUPI-MRXNPFEDSA-N	-2	1	392.339	-0.232	20	30		GBEDML
C[C@@]1(c2cccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)c2)NC(=O)NC1=O	ZINC000820636505	607192630	/nfs/dbraw/zinc/19/26/30/607192630.db2.gz	SLZWODVTMLGGAG-INIZCTEOSA-N	-2	1	392.339	-0.232	20	30		GBEDML
C[C@]1(c2cccc(C(=O)Nc3nc(-c4nn[n-]n4)c(C#N)[n-]3)c2)NC(=O)NC1=O	ZINC000820636506	607192588	/nfs/dbraw/zinc/19/25/88/607192588.db2.gz	SLZWODVTMLGGAG-MRXNPFEDSA-N	-2	1	392.339	-0.232	20	30		GBEDML
CNC(=O)COc1cccc(CC(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1	ZINC000821633973	607422322	/nfs/dbraw/zinc/42/23/22/607422322.db2.gz	MUDVSQFYEVRSFC-UHFFFAOYSA-N	-2	1	381.356	-0.233	20	30		GBEDML
CNS(=O)(=O)c1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)ccc1F	ZINC000821637553	606583628	/nfs/dbraw/zinc/58/36/28/606583628.db2.gz	KXURJHFVYWUNJL-UHFFFAOYSA-N	-2	1	391.348	-0.239	20	30		GBEDML
CNS(=O)(=O)c1csc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1	ZINC000821637677	638002265	/nfs/dbraw/zinc/00/22/65/638002265.db2.gz	PAWNRCVPURWWTL-UHFFFAOYSA-N	-2	1	379.387	-0.317	20	30		GBEDML
Cc1oc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)cc1S(=O)(=O)N(C)C	ZINC000822541367	606632990	/nfs/dbraw/zinc/63/29/90/606632990.db2.gz	NRSXFYGMGFCMOD-UHFFFAOYSA-N	-2	1	391.373	-0.135	20	30		GBEDML
Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000822548485	606606927	/nfs/dbraw/zinc/60/69/27/606606927.db2.gz	LFEQMBHLZAXJTF-UHFFFAOYSA-N	-2	1	391.373	-0.135	20	30		GBEDML
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(-c2nn[n-]n2)s1	ZINC000822800951	606179529	/nfs/dbraw/zinc/17/95/29/606179529.db2.gz	BTMNQDRCUDNJMZ-MRVPVSSYSA-N	-2	1	380.411	-0.492	20	30		GBEDML
N#CC(C(=O)N1CCS(=O)(=O)CC1)=C([O-])c1ccc(-c2nn[n-]n2)s1	ZINC000822800952	606179541	/nfs/dbraw/zinc/17/95/41/606179541.db2.gz	BTMNQDRCUDNJMZ-QMMMGPOBSA-N	-2	1	380.411	-0.492	20	30		GBEDML
N#Cc1[n-]c(NC(=O)c2ccc(C[C@H]3CC(=O)NC3=O)cc2)nc1-c1nn[n-]n1	ZINC000822813970	599314378	/nfs/dbraw/zinc/31/43/78/599314378.db2.gz	AESJGTMJXFMZCZ-JTQLQIEISA-N	-2	1	391.351	-0.081	20	30		GBEDML
N#Cc1[n-]c(NC(=O)c2ccc(C[C@@H]3CC(=O)NC3=O)cc2)nc1-c1nn[n-]n1	ZINC000822813971	599314467	/nfs/dbraw/zinc/31/44/67/599314467.db2.gz	AESJGTMJXFMZCZ-SNVBAGLBSA-N	-2	1	391.351	-0.081	20	30		GBEDML
N#Cc1[n-]c(NC(=O)CN2CCN(c3ccccn3)CC2)nc1-c1nn[n-]n1	ZINC000822814553	599314775	/nfs/dbraw/zinc/31/47/75/599314775.db2.gz	JDDWRHVYBMUWNK-UHFFFAOYSA-N	-2	1	379.388	-0.383	20	30		GBEDML
N#Cc1[n-]c(NC(=O)c2cnn(CC(=O)NC3CCCC3)c2)nc1-c1nn[n-]n1	ZINC000822815247	607423397	/nfs/dbraw/zinc/42/33/97/607423397.db2.gz	NNONFBUCOPXSAU-UHFFFAOYSA-N	-2	1	395.387	-0.031	20	30		GBEDML
CCOC(=O)c1cnn2c1nccc2C(=O)Nc1nc(-c2nn[n-]n2)c(C#N)[n-]1	ZINC000825571342	608116761	/nfs/dbraw/zinc/11/67/61/608116761.db2.gz	YWEFRSFEJVJXFI-UHFFFAOYSA-N	-2	1	393.327	-0.067	20	30		GBEDML
CN(C)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)n(C)c1	ZINC000825875189	947352176	/nfs/dbraw/zinc/35/21/76/947352176.db2.gz	CYQFTBZTWJLMLP-UHFFFAOYSA-N	-2	1	390.389	-0.697	20	30		GBEDML
CN(C)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)co1	ZINC000825875772	607928276	/nfs/dbraw/zinc/92/82/76/607928276.db2.gz	XUNGNUPCZKDAKO-UHFFFAOYSA-N	-2	1	377.346	-0.443	20	30		GBEDML
Cc1cc(S(N)(=O)=O)cc(C(=O)Nc2nc(-c3nn[n-]n3)c(C#N)[n-]2)c1C	ZINC000826272489	607780301	/nfs/dbraw/zinc/78/03/01/607780301.db2.gz	LZRXSRVVNIUGSR-UHFFFAOYSA-N	-2	1	387.385	-0.022	20	30		GBEDML
C=CCN1CC2(CN(C(=O)c3cc(S(=O)(=O)[O-])ccc3[O-])C2)OCC1=O	ZINC001272069774	1073927023	/nfs/dbraw/zinc/92/70/23/1073927023.db2.gz	AEEPYOMGFYVVES-UHFFFAOYSA-N	-2	1	382.394	-0.122	20	30		GBEDML
C=CCN1C(=O)COCC12CN(C(=O)c1cc(S(=O)(=O)[O-])ccc1[O-])C2	ZINC001272070616	1073928292	/nfs/dbraw/zinc/92/82/92/1073928292.db2.gz	NURQCCDWTFEYBG-UHFFFAOYSA-N	-2	1	382.394	-0.122	20	30		GBEDML
C#CCN1C(=O)COCC12CN(C(=O)c1cc(S(=O)(=O)[O-])ccc1[O-])C2	ZINC001272070906	1073928424	/nfs/dbraw/zinc/92/84/24/1073928424.db2.gz	UJQGFOWFFVBRSG-UHFFFAOYSA-N	-2	1	380.378	-0.675	20	30		GBEDML
C#CCN1CC2(CN(C(=O)c3cc(S(=O)(=O)[O-])ccc3[O-])C2)OCC1=O	ZINC001272071101	1073928583	/nfs/dbraw/zinc/92/85/83/1073928583.db2.gz	YVSOMTFCLBHXNZ-UHFFFAOYSA-N	-2	1	380.378	-0.675	20	30		GBEDML
N#Cc1[n-]c(NC(=O)Cc2csc(N3CCOCC3)n2)nc1-c1nn[n-]n1	ZINC001571268895	945608172	/nfs/dbraw/zinc/60/81/72/945608172.db2.gz	YUCHPRXYJGQOAD-UHFFFAOYSA-N	-2	1	386.401	-0.064	20	30		GBEDML
N#Cc1cn(CCNC(=O)c2cc(F)c(-c3nn[n-]n3)c(F)c2)c(=O)[n-]c1=O	ZINC001571286098	945936655	/nfs/dbraw/zinc/93/66/55/945936655.db2.gz	XPOBFCAIZGEPAX-UHFFFAOYSA-N	-2	1	388.294	-0.291	20	30		GBEDML
N#Cc1cn(CCNC(=O)c2cc(F)c(-c3nnn[n-]3)c(F)c2)c(=O)[n-]c1=O	ZINC001571286098	945936640	/nfs/dbraw/zinc/93/66/40/945936640.db2.gz	XPOBFCAIZGEPAX-UHFFFAOYSA-N	-2	1	388.294	-0.291	20	30		GBEDML
N#Cc1cn(CC(=O)N2CCC(C[N-]C(=O)C(F)(F)F)CC2)c(=O)[n-]c1=O	ZINC001635513863	1071049027	/nfs/dbraw/zinc/04/90/27/1071049027.db2.gz	LQNKADMJLXRKMU-UHFFFAOYSA-N	-2	1	387.318	-0.262	20	30		GBEDML