smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C[C@@H](C)NC(=O)C(C#N)=Cc2ccc(F)cc2)n[nH]1	ZINC000490843250	268001065	/nfs/dbraw/zinc/00/10/65/268001065.db2.gz	NODQXMXALUINCB-ZECSTPGPSA-N	0	1	312.348	2.512	20	50		DFGDMN
N#CC(=Cc1ccc(F)cc1)C(=O)N[C@H]1CCCc2cn[nH]c21	ZINC000490847393	268139463	/nfs/dbraw/zinc/13/94/63/268139463.db2.gz	XPLXNOHNCOLRST-ODDCISTRSA-N	0	1	310.332	2.650	20	50		DFGDMN
Cc1cccc2nc(C(C#N)=Cc3ccc(-c4nn[nH]n4)o3)[nH]c21	ZINC000822332672	599379315	/nfs/dbraw/zinc/37/93/15/599379315.db2.gz	RFSCVYCZVAPLFN-JXMROGBWSA-N	0	1	317.312	2.709	20	50		DFGDMN
O=C(NNC(=O)c1cc2cc(Cl)ccc2o1)NC1CCCC1	ZINC000065920491	398351269	/nfs/dbraw/zinc/35/12/69/398351269.db2.gz	WQTPAAWBKYVRFG-UHFFFAOYSA-N	0	1	321.764	2.973	20	50		DFGDMN
Cc1cc(C#N)ccc1C(=O)NNc1nccnc1C1CCC1	ZINC000286851790	269909241	/nfs/dbraw/zinc/90/92/41/269909241.db2.gz	BFBWLPATYGBBQF-UHFFFAOYSA-N	0	1	307.357	2.681	20	50		DFGDMN
N#CC(=Cc1ccc(F)cc1)C(=O)Nc1ccc2[nH]nnc2c1	ZINC000490840176	268139491	/nfs/dbraw/zinc/13/94/91/268139491.db2.gz	FSTQWQAGWHWTSV-XFFZJAGNSA-N	0	1	307.288	2.643	20	50		DFGDMN
Cc1cccc2nc(C(C#N)=Cc3ccc(-c4nn[nH]n4)o3)[nH]c21	ZINC000822332677	599379933	/nfs/dbraw/zinc/37/99/33/599379933.db2.gz	RFSCVYCZVAPLFN-YFHOEESVSA-N	0	1	317.312	2.709	20	50		DFGDMN
Cc1ccc2oc(C(=O)NNC(=S)N[C@@H](C)C3CC3)cc2c1	ZINC000083675747	398389738	/nfs/dbraw/zinc/38/97/38/398389738.db2.gz	INBIKJHVEWSUJQ-JTQLQIEISA-N	0	1	317.414	2.649	20	50		DFGDMN
Cc1c(/C=C(\C#N)C(=O)Nc2cccc(O)c2F)cc(C#N)n1C	ZINC000179149864	267273773	/nfs/dbraw/zinc/27/37/73/267273773.db2.gz	MOQPEVSHONWWOT-WUXMJOGZSA-N	0	1	324.315	2.596	20	50		DFGDMN
N#C/C=C(/c1ccc([N+](=O)[O-])cc1)N1CCN(C2CCC2)CC1	ZINC000267332733	267915973	/nfs/dbraw/zinc/91/59/73/267915973.db2.gz	AKDPIWHKXJKAGK-IUXPMGMMSA-N	0	1	312.373	2.629	20	50		DFGDMN
N#CC(=Cc1ccc(O)cc1)C(=O)Nc1nc2ccc(F)cc2[nH]1	ZINC000491173765	268142710	/nfs/dbraw/zinc/14/27/10/268142710.db2.gz	FKSKAAWOIQPXOI-XFFZJAGNSA-N	0	1	322.299	2.953	20	50		DFGDMN
N#Cc1ccc(NNC(=O)[C@H]2CCCN2Cc2ccccc2)cc1	ZINC000155714857	268160770	/nfs/dbraw/zinc/16/07/70/268160770.db2.gz	IIANIHSADJPWSB-GOSISDBHSA-N	0	1	320.396	2.666	20	50		DFGDMN
Cc1ccc2oc(C(=O)NNC(=S)N[C@H](C)C3CC3)cc2c1	ZINC000083675749	398389800	/nfs/dbraw/zinc/38/98/00/398389800.db2.gz	INBIKJHVEWSUJQ-SNVBAGLBSA-N	0	1	317.414	2.649	20	50		DFGDMN
CCCc1nc(C)c(C(=O)NNC(=O)c2cc(C)oc2C)s1	ZINC000042818136	398603782	/nfs/dbraw/zinc/60/37/82/398603782.db2.gz	XUGXQRWMVPYYDE-UHFFFAOYSA-N	0	1	321.402	2.689	20	50		DFGDMN
CC(C)[C@H]1CN(C(=O)/C(C#N)=C\c2ccc(F)cc2)CCN1C	ZINC000491087317	266957626	/nfs/dbraw/zinc/95/76/26/266957626.db2.gz	WXCAWHPEJPROLQ-XBNGYDHASA-N	0	1	315.392	2.531	20	50		DFGDMN
N#Cc1ccc(NC(=O)CCN2CC=C(C#N)CC2)cc1Cl	ZINC000299723472	268137193	/nfs/dbraw/zinc/13/71/93/268137193.db2.gz	SZMKMIDPMSYFBO-UHFFFAOYSA-N	0	1	314.776	2.696	20	50		DFGDMN
Cc1ccc2oc(C(=O)NNC(=O)NC3CCCC3)cc2c1	ZINC000065919129	398351097	/nfs/dbraw/zinc/35/10/97/398351097.db2.gz	RIUDWYNJQWUBAT-UHFFFAOYSA-N	0	1	301.346	2.628	20	50		DFGDMN
N#CC(C#N)=CNC1CCN(Cc2ccc(Cl)cc2)CC1	ZINC000013143468	264020352	/nfs/dbraw/zinc/02/03/52/264020352.db2.gz	XDFQAAZMWKDDOE-UHFFFAOYSA-N	0	1	300.793	2.825	20	50		DFGDMN
CCCN(NC(=O)c1cc(C#N)cs1)C(=O)OC(C)(C)C	ZINC000286572081	266052961	/nfs/dbraw/zinc/05/29/61/266052961.db2.gz	RPEIALIRVDBLIT-UHFFFAOYSA-N	0	1	309.391	2.912	20	50		DFGDMN
N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)NCc1ccco1	ZINC000047080667	264016314	/nfs/dbraw/zinc/01/63/14/264016314.db2.gz	DWMBDOAIXZVAOH-WDZFZDKYSA-N	0	1	302.717	2.862	20	50		DFGDMN
COCc1c2ccccc2oc1C(=O)NNC(=O)OC(C)(C)C	ZINC000069903559	398588731	/nfs/dbraw/zinc/58/87/31/398588731.db2.gz	MLUHNLHHKLQZHT-UHFFFAOYSA-N	0	1	320.345	2.749	20	50		DFGDMN
Cc1ccoc1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2	ZINC000024310103	398430189	/nfs/dbraw/zinc/43/01/89/398430189.db2.gz	KUHMAEHTTKNVSL-SECBINFHSA-N	0	1	318.398	2.849	20	50		DFGDMN
Cc1cc2cc(C(=O)NNC(=O)NC3CCCC3)oc2cc1C	ZINC000079788283	399085648	/nfs/dbraw/zinc/08/56/48/399085648.db2.gz	YNNGTATVWZZPBJ-UHFFFAOYSA-N	0	1	315.373	2.936	20	50		DFGDMN
CCc1ccc(-c2ccc(C(=O)NNC(=O)NC3CC3)o2)cc1	ZINC000079759798	399082257	/nfs/dbraw/zinc/08/22/57/399082257.db2.gz	CRDVGWBKNJDZCJ-UHFFFAOYSA-N	0	1	313.357	2.615	20	50		DFGDMN
CN1CC[C@@H](CNC=C(C#N)C#N)[C@@H]1c1ccc(Cl)c(F)c1	ZINC000134444569	266596715	/nfs/dbraw/zinc/59/67/15/266596715.db2.gz	IWSMJYBULXDSFP-BBRMVZONSA-N	0	1	318.783	2.993	20	50		DFGDMN
O=C(NNC(=O)c1occc1-c1ccccc1)NC1CCCC1	ZINC000065919919	398351240	/nfs/dbraw/zinc/35/12/40/398351240.db2.gz	IQTIACOSSLNOIT-UHFFFAOYSA-N	0	1	313.357	2.833	20	50		DFGDMN
CCOC(=O)c1c(C)c(C(C)=O)sc1N=CC(C#N)C#N	ZINC000078535372	398964504	/nfs/dbraw/zinc/96/45/04/398964504.db2.gz	ORKGBSOWJANGDM-UHFFFAOYSA-N	0	1	303.343	2.779	20	50		DFGDMN
Cc1cc(C[C@H](C)NC(=O)C(C#N)=Cc2ccc(F)cc2)n[nH]1	ZINC000490843249	268001493	/nfs/dbraw/zinc/00/14/93/268001493.db2.gz	NODQXMXALUINCB-LUHPIMIVSA-N	0	1	312.348	2.512	20	50		DFGDMN
CCO/C=C(/C#N)C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C	ZINC000158958959	266181259	/nfs/dbraw/zinc/18/12/59/266181259.db2.gz	HUTRVNYMCCEQIK-KUGGDMIFSA-N	0	1	312.373	2.820	20	50		DFGDMN
Cc1nc(-c2cccs2)sc1C(=O)NNC(=O)CC(C)C	ZINC000010160811	398376745	/nfs/dbraw/zinc/37/67/45/398376745.db2.gz	CODAHFNOJCJGGS-UHFFFAOYSA-N	0	1	323.443	2.987	20	50		DFGDMN
Cc1ccoc1C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000017158972	398403199	/nfs/dbraw/zinc/40/31/99/398403199.db2.gz	WGGIBJCRQJYEFK-UHFFFAOYSA-N	0	1	302.374	2.565	20	50		DFGDMN
CCOC=C(C#N)C(=O)Nc1ccc2nc(C(F)F)[nH]c2c1	ZINC000179862827	266236068	/nfs/dbraw/zinc/23/60/68/266236068.db2.gz	PBPREFPZTCMHEO-BQYQJAHWSA-N	0	1	306.272	2.883	20	50		DFGDMN
N#Cc1ccc(NNC(=O)[C@@H]2CCCN2Cc2ccccc2)cc1	ZINC000155714962	268159383	/nfs/dbraw/zinc/15/93/83/268159383.db2.gz	IIANIHSADJPWSB-SFHVURJKSA-N	0	1	320.396	2.666	20	50		DFGDMN
CCCc1nc(C)c(C(=O)NNC(=O)c2ccccc2F)s1	ZINC000042817671	398603512	/nfs/dbraw/zinc/60/35/12/398603512.db2.gz	BYMJCSSCKNPRSE-UHFFFAOYSA-N	0	1	321.377	2.618	20	50		DFGDMN
Cc1nc(C(C)(C)C)sc1C(=O)NNC(=O)OC(C)(C)C	ZINC000061341899	399154873	/nfs/dbraw/zinc/15/48/73/399154873.db2.gz	XWRGTPGMPIXHJN-UHFFFAOYSA-N	0	1	313.423	2.919	20	50		DFGDMN
CCO/C=C(\C#N)C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C	ZINC000178956255	266222137	/nfs/dbraw/zinc/22/21/37/266222137.db2.gz	HUTRVNYMCCEQIK-HBIYDYFMSA-N	0	1	312.373	2.820	20	50		DFGDMN
N#Cc1ccc(NC(=O)NNc2nccnc2C2CCC2)cc1	ZINC000287143592	268148753	/nfs/dbraw/zinc/14/87/53/268148753.db2.gz	ZJZKTLUBZOWNJJ-UHFFFAOYSA-N	0	1	308.345	2.764	20	50		DFGDMN
CCOC(=O)NNC(=O)c1sc(-c2cccs2)nc1C	ZINC000021772127	398414270	/nfs/dbraw/zinc/41/42/70/398414270.db2.gz	OMPJXPWDICODBJ-UHFFFAOYSA-N	0	1	311.388	2.571	20	50		DFGDMN
N#CC(=Cc1ccc(F)cc1)C(=O)N[C@@H]1CCCc2cn[nH]c21	ZINC000490847386	268139266	/nfs/dbraw/zinc/13/92/66/268139266.db2.gz	XPLXNOHNCOLRST-JEMSNHSXSA-N	0	1	310.332	2.650	20	50		DFGDMN
Cc1ccoc1C(=O)NNC(=O)c1cc2c(s1)CC[C@H](C)C2	ZINC000024310108	398430058	/nfs/dbraw/zinc/43/00/58/398430058.db2.gz	KUHMAEHTTKNVSL-VIFPVBQESA-N	0	1	318.398	2.849	20	50		DFGDMN
CCCc1nc(C)c(C(=O)NNC(=O)c2ccccc2C)s1	ZINC000043004940	398609518	/nfs/dbraw/zinc/60/95/18/398609518.db2.gz	ZKKFPXMPWFRTGR-UHFFFAOYSA-N	0	1	317.414	2.787	20	50		DFGDMN
CC(C)CC(=O)NNC(=O)c1csc(-c2ccccc2)n1	ZINC000010160813	398376989	/nfs/dbraw/zinc/37/69/89/398376989.db2.gz	XZPHOMAUDAMKLX-UHFFFAOYSA-N	0	1	303.387	2.617	20	50		DFGDMN
CC(C)(C)CC(=O)NNC(=O)c1ccc(Br)s1	ZINC000024306892	398430145	/nfs/dbraw/zinc/43/01/45/398430145.db2.gz	OYBLOTHAMSYSSP-UHFFFAOYSA-N	0	1	319.224	2.708	20	50		DFGDMN
CCO/C=C(/C#N)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C	ZINC000158959108	266184045	/nfs/dbraw/zinc/18/40/45/266184045.db2.gz	HUTRVNYMCCEQIK-WQTVUKCASA-N	0	1	312.373	2.820	20	50		DFGDMN
CCc1ccc(-c2ccc(C(=O)NNC(=O)NC(C)C)o2)cc1	ZINC000079803626	399086237	/nfs/dbraw/zinc/08/62/37/399086237.db2.gz	CKHBTILITVYSNB-UHFFFAOYSA-N	0	1	315.373	2.861	20	50		DFGDMN
CCO/C=C(\C#N)C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C	ZINC000178956265	266228095	/nfs/dbraw/zinc/22/80/95/266228095.db2.gz	HUTRVNYMCCEQIK-PABFRNLHSA-N	0	1	312.373	2.820	20	50		DFGDMN
CCOc1cc(/C=C(\C#N)S(=O)(=O)CC)cc(Cl)c1O	ZINC000191764533	266306284	/nfs/dbraw/zinc/30/62/84/266306284.db2.gz	SQWHESBYJJIMPC-BJMVGYQFSA-N	0	1	315.778	2.743	20	50		DFGDMN
N#CC(=Cc1ccc(O)cc1)C(=O)Nc1ccc2nc[nH]c2c1	ZINC000491007620	268156254	/nfs/dbraw/zinc/15/62/54/268156254.db2.gz	GDQGVGJHSHXATI-KPKJPENVSA-N	0	1	304.309	2.814	20	50		DFGDMN
Cc1ccc(-c2nc(C)c(C(=O)NNC(=O)CC(C)C)s2)o1	ZINC000032969546	398539467	/nfs/dbraw/zinc/53/94/67/398539467.db2.gz	MOMQIIRBMACWAV-UHFFFAOYSA-N	0	1	321.402	2.827	20	50		DFGDMN
Cc1nc(CC(C)C)sc1C(=O)NNC(=O)OC(C)(C)C	ZINC000068094618	398478284	/nfs/dbraw/zinc/47/82/84/398478284.db2.gz	IEJGINNFNQVVSA-UHFFFAOYSA-N	0	1	313.423	2.820	20	50		DFGDMN
COCc1c2ccccc2oc1C(=O)NNC(=O)CCC(C)C	ZINC000066574374	398385105	/nfs/dbraw/zinc/38/51/05/398385105.db2.gz	WCHAUTWUJKKSLN-UHFFFAOYSA-N	0	1	318.373	2.776	20	50		DFGDMN
N#CC(=Cc1ccc(O)cc1)C(=O)Nc1nc2ccc(F)cc2[nH]1	ZINC000491173766	268155862	/nfs/dbraw/zinc/15/58/62/268155862.db2.gz	FKSKAAWOIQPXOI-YRNVUSSQSA-N	0	1	322.299	2.953	20	50		DFGDMN
Cc1cc(C[C@@H](C)NC(=O)C(C#N)=Cc2ccc(F)cc2)n[nH]1	ZINC000183639955	269913955	/nfs/dbraw/zinc/91/39/55/269913955.db2.gz	NODQXMXALUINCB-RLIURORJSA-N	0	1	312.348	2.512	20	50		DFGDMN
CCCN(NC(=O)c1cscc1C#N)C(=O)OC(C)(C)C	ZINC000495693362	267017292	/nfs/dbraw/zinc/01/72/92/267017292.db2.gz	ZQSYNYKXURALJZ-UHFFFAOYSA-N	0	1	309.391	2.912	20	50		DFGDMN
N#Cc1cccc(NC(=O)NNc2nccnc2C2CCC2)c1	ZINC000286884442	268268407	/nfs/dbraw/zinc/26/84/07/268268407.db2.gz	IPERTCGOJSTKCF-UHFFFAOYSA-N	0	1	308.345	2.764	20	50		DFGDMN
Cc1nc(C(C)(C)C)sc1C(=O)NNC(=O)CCC(C)C	ZINC000066572514	398385410	/nfs/dbraw/zinc/38/54/10/398385410.db2.gz	WNAMPSXHFGHFFS-UHFFFAOYSA-N	0	1	311.451	2.946	20	50		DFGDMN
C[C@H](CBr)CN1CCN(c2ccccc2C#N)CC1	ZINC000133715954	267146900	/nfs/dbraw/zinc/14/69/00/267146900.db2.gz	OMHPOBZJSFMBOR-CYBMUJFWSA-N	0	1	322.250	2.711	20	50		DFGDMN