smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NC[C@@H](O)CNC(=O)c1ccccc1	ZINC000013456612	562965220	/nfs/dbraw/zinc/96/52/20/562965220.db2.gz	QNSSIFVGSNDYPB-DEOSSOPVSA-N	0	3	492.624	2.249	1	30		JEEFHN
CN(C)CCOc1cc(N2CCN(C)CC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	ZINC000014956199	563007668	/nfs/dbraw/zinc/00/76/68/563007668.db2.gz	VHYATNVHRQOGIX-UHFFFAOYSA-N	0	3	458.954	2.338	1	30		JEEFHN
N#Cc1ncnc2c1ncn2C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000022937569	563019039	/nfs/dbraw/zinc/01/90/39/563019039.db2.gz	KDUZGAXQXAUBIR-JOCHJYFZSA-N	0	3	453.550	2.466	1	30		JEEFHN
CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000036330327	563125887	/nfs/dbraw/zinc/12/58/87/563125887.db2.gz	XCASJHOUQCCHSR-VOFPXKNKSA-N	0	3	498.759	2.113	1	30		JEEFHN
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cccc(/N=C/N4CCOCC4)c2cc1C3	ZINC000053045625	563204972	/nfs/dbraw/zinc/20/49/72/563204972.db2.gz	STFXTOYYXLBTPJ-MDQJKVKYSA-N	0	3	460.490	2.072	1	30		JEEFHN
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3NCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000003818009	562929053	/nfs/dbraw/zinc/92/90/53/562929053.db2.gz	NWEMVUGYMZFTLT-UNMCSNQZSA-N	0	3	455.536	2.379	1	30		JEEFHN
COc1nc2c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F	ZINC000045302730	563186759	/nfs/dbraw/zinc/18/67/59/563186759.db2.gz	XXOKHJCIWLQCAX-RBBKRZOGSA-N	0	3	493.539	2.188	1	30		JEEFHN
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O	ZINC000008436988	562939216	/nfs/dbraw/zinc/93/92/16/562939216.db2.gz	HUKYPYXOBINMND-HYUJHOPRSA-N	0	3	469.619	2.308	1	30	in-vitro	JEEFHN
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3NCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028371611	563062428	/nfs/dbraw/zinc/06/24/28/563062428.db2.gz	NWEMVUGYMZFTLT-RBBKRZOGSA-N	0	3	455.536	2.379	1	30		JEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1	ZINC000029127290	563095613	/nfs/dbraw/zinc/09/56/13/563095613.db2.gz	PKAHVQVVTFCKDQ-PZJWPPBQSA-N	0	3	463.542	2.318	1	30		JEEFHN
CCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2	ZINC000040901244	563154850	/nfs/dbraw/zinc/15/48/50/563154850.db2.gz	XARZDOMMXPFIPT-NJNXFGOHSA-N	0	3	457.575	2.254	1	30		JEEFHN
COc1nc2c(CCN3CC[C@H](NCc4cc5c(c(C#N)c4)OCC5)[C@H](O)C3)ccnc2cc1F	ZINC000045162479	563172923	/nfs/dbraw/zinc/17/29/23/563172923.db2.gz	JXJGYIRCWINEBP-JTHBVZDNSA-N	0	3	477.540	2.352	1	30		JEEFHN
COc1nc2c(CCN3CC[C@@H](NCc4cc5c(c(C#N)c4)OCC5)[C@@H](O)C3)ccnc2cc1F	ZINC000059686597	563209136	/nfs/dbraw/zinc/20/91/36/563209136.db2.gz	JXJGYIRCWINEBP-GGAORHGYSA-N	0	3	477.540	2.352	1	30		JEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1O	ZINC000029127221	563095549	/nfs/dbraw/zinc/09/55/49/563095549.db2.gz	SLPRBNYHIRCQPB-RBUKOAKNSA-N	0	3	479.541	2.024	1	30		JEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1O	ZINC000029127224	563095555	/nfs/dbraw/zinc/09/55/55/563095555.db2.gz	SLPRBNYHIRCQPB-RTBURBONSA-N	0	3	479.541	2.024	1	30		JEEFHN
COc1cc(CC(=O)NCCNC[C@@H](O)COc2ccccc2C#N)nc(-c2ccc(Cl)cc2)n1	ZINC000029212656	563098633	/nfs/dbraw/zinc/09/86/33/563098633.db2.gz	QNEHTNFZZYQXTJ-OAQYLSRUSA-N	0	3	495.967	2.365	1	30		JEEFHN
N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNS(=O)(=O)c1ccccc1	ZINC000013456630	562965218	/nfs/dbraw/zinc/96/52/18/562965218.db2.gz	TWQBBECAKYKSEO-UHFFFAOYSA-N	0	3	498.653	2.436	1	30		JEEFHN
N#Cc1ccccc1Cn1c(=O)c2cc(F)c(N3CCOCC3)cc2nc1N1CCC[C@@H](N)C1	ZINC000014961092	563008350	/nfs/dbraw/zinc/00/83/50/563008350.db2.gz	SUVWKEOODLERME-LJQANCHMSA-N	0	3	462.529	2.220	1	30		JEEFHN
COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4cc(C#N)c5c(c4)OCCO5)C3)c2n1	ZINC000045231246	563181345	/nfs/dbraw/zinc/18/13/45/563181345.db2.gz	VVJICEFEIGKXFC-PGRDOPGGSA-N	0	3	493.539	2.045	1	30		JEEFHN
CNCOc1c2cc(c3c1O[C@H](O)CC3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626607	291471007	/nfs/dbraw/zinc/47/10/07/291471007.db2.gz	AMAXBIXNZPAHNK-BWKNWUBXSA-N	0	3	495.572	2.393	1	30	biogenic,in-vitro	JEEFHN
C(=CN=NC1=NCCN1)Cc1ccc(-c2cn3cc(CC=CN=NC4=NCCN4)ccc3n2)cc1	ZINC000027431159	563044125	/nfs/dbraw/zinc/04/41/25/563044125.db2.gz	PCQQUKYMZOPGJM-HUFMVIJWSA-N	0	3	466.553	2.097	1	30		JEEFHN
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3NCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000004636313	562933514	/nfs/dbraw/zinc/93/35/14/562933514.db2.gz	NWEMVUGYMZFTLT-IFMALSPDSA-N	0	3	455.536	2.379	1	30		JEEFHN
COc1cc(CC(=O)NCCNC[C@H](O)COc2ccccc2C#N)nc(-c2ccc(Cl)cc2)n1	ZINC000029212661	563098606	/nfs/dbraw/zinc/09/86/06/563098606.db2.gz	QNEHTNFZZYQXTJ-NRFANRHFSA-N	0	3	495.967	2.365	1	30		JEEFHN
N#Cc1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000022937566	563019027	/nfs/dbraw/zinc/01/90/27/563019027.db2.gz	KDUZGAXQXAUBIR-QFIPXVFZSA-N	0	3	453.550	2.466	1	30		JEEFHN
CN(C)CCNC(=O)c1ccc(CN=Nc2ncnc3c2cnn3-c2cccc3[nH]cnc32)cc1	ZINC000026248886	563024426	/nfs/dbraw/zinc/02/44/26/563024426.db2.gz	QNUBZASKWDMCAQ-PNQUVVCRSA-N	0	3	468.525	2.429	1	30		JEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1	ZINC000029127289	563095610	/nfs/dbraw/zinc/09/56/10/563095610.db2.gz	PKAHVQVVTFCKDQ-TZIWHRDSSA-N	0	3	463.542	2.318	1	30		JEEFHN
N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NC[C@H](O)CNC(=O)c1ccccc1	ZINC000013456615	562965204	/nfs/dbraw/zinc/96/52/04/562965204.db2.gz	QNSSIFVGSNDYPB-XMMPIXPASA-N	0	3	492.624	2.249	1	30		JEEFHN
N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1cccc(N)c1	ZINC000013456545	562965214	/nfs/dbraw/zinc/96/52/14/562965214.db2.gz	BSUMFPRTGJKVIE-UHFFFAOYSA-N	0	3	477.613	2.470	1	30		JEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)COc1ccccc1F	ZINC000029127354	563095674	/nfs/dbraw/zinc/09/56/74/563095674.db2.gz	GDUAOAQYEQFHTK-UYAOXDASSA-N	0	3	481.532	2.457	1	30		JEEFHN
N#CNC(=NCCCOc1cccc(CN2CCCCC2)c1)NCCNC(=O)c1ccncc1	ZINC000013456548	562965237	/nfs/dbraw/zinc/96/52/37/562965237.db2.gz	AFSOBRQDXCJSEM-UHFFFAOYSA-N	0	3	463.586	2.283	1	30		JEEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)COc1ccccc1F	ZINC000029127355	563095633	/nfs/dbraw/zinc/09/56/33/563095633.db2.gz	GDUAOAQYEQFHTK-AZUAARDMSA-N	0	3	481.532	2.457	1	30		JEEFHN
CNCOc1c2cc(cc1OCO)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626626	560069104	/nfs/dbraw/zinc/06/91/04/560069104.db2.gz	ZFGVRGGGPHOXJU-HXUWFJFHSA-N	0	3	469.534	2.078	1	30	biogenic,in-vitro	JEEFHN
Cc1cc(=O)c2c(cc3c(c2[O-])[C@@H]2CCC[C@@]4(O[C@@H]4CCCNC(N)=[NH2+])C(=O)O[C@H]2C(C)(C)O3)o1	ZINC000085594078	560064826	/nfs/dbraw/zinc/06/48/26/560064826.db2.gz	GHPTZIDJINQBFX-AFMZTLEVSA-N	0	3	485.537	2.349	1	30	biogenic,in-vitro	JEEFHN
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC[NH+](C)C	ZINC000027080028	563039006	/nfs/dbraw/zinc/03/90/06/563039006.db2.gz	PBARLDDNWMKXCA-GCJKJVERSA-N	0	3	473.618	2.211	1	30		JEEFHN
C=CCN([C@H]1CNC[C@@H]1N(CC=C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000029056112	563093554	/nfs/dbraw/zinc/09/35/54/563093554.db2.gz	IIGGAFXBINDJHD-VXKWHMMOSA-N	0	3	461.609	2.081	1	30		JEEFHN
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1ccccc1)NC[C@@H]([NH3+])CS	ZINC000036330325	563125901	/nfs/dbraw/zinc/12/59/01/563125901.db2.gz	KHPPZVJYPAXFML-AYWYSENESA-N	0	3	484.732	2.073	1	30		JEEFHN
COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cnc5c(c4)OCCO5)CC3)c2n1	ZINC000045168214	563173569	/nfs/dbraw/zinc/17/35/69/563173569.db2.gz	YFDNZCOLQRSXSW-UHFFFAOYSA-N	0	3	460.538	2.473	1	30		JEEFHN
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3NCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028371617	563062361	/nfs/dbraw/zinc/06/23/61/563062361.db2.gz	NWEMVUGYMZFTLT-IRLDBZIGSA-N	0	3	455.536	2.379	1	30		JEEFHN