smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@@H]1CCC[C@@H](N[C@@H]2CC3(CCCC3)Oc3ccccc32)C1	ZINC000248803077	341387173	/nfs/dbraw/zinc/38/71/73/341387173.db2.gz	JVSPCGDTUXFTRO-JFIYKMOQSA-N	0	3	310.441	4.495	10	30		DIEEHN
CC(C)C(=N)Nc1ccc(Br)cc1C(F)(F)F	ZINC000062990944	184264741	/nfs/dbraw/zinc/26/47/41/184264741.db2.gz	AOFGZYQNIMYEFX-UHFFFAOYSA-N	0	3	309.129	4.113	10	30		DIEEHN
C[C@H](C1CC1)N(Cc1cccc(C#N)c1)Cc1cccc(C#N)c1	ZINC000047550765	331583720	/nfs/dbraw/zinc/58/37/20/331583720.db2.gz	OVOPQHXKNCVDQS-MRXNPFEDSA-N	0	3	315.420	4.231	10	30		DIEEHN
C=CCC[C@@H](O)CN(Cc1ccccc1)Cc1cccc(F)c1	ZINC000036104310	518718273	/nfs/dbraw/zinc/71/82/73/518718273.db2.gz	MNQHFBXTFZRKBB-HXUWFJFHSA-N	0	3	313.416	4.155	10	30		DIEEHN
C=CCNCc1ccc(OCc2ccc(C)cc2)c(OCC)c1	ZINC000020874342	518953401	/nfs/dbraw/zinc/95/34/01/518953401.db2.gz	NVUZDHTWHYAIFS-UHFFFAOYSA-N	0	3	311.425	4.248	10	30		DIEEHN
C=C[C@H](C)Oc1ccc(Br)cc1CNC(C)(C)C	ZINC000062729931	184250854	/nfs/dbraw/zinc/25/08/54/184250854.db2.gz	LFLWQVDSLZRBOZ-NSHDSACASA-N	0	3	312.251	4.291	10	30		DIEEHN
C[C@H](NCc1cc(C#N)cs1)c1cccc(Br)c1	ZINC000093492240	335652804	/nfs/dbraw/zinc/65/28/04/335652804.db2.gz	ISMHGBXBFAUVBX-JTQLQIEISA-N	0	3	321.243	4.233	10	30		DIEEHN
C[C@@H](N[C@@H](C)c1ccccc1-n1cccn1)c1ccc(C#N)s1	ZINC000181897516	337185086	/nfs/dbraw/zinc/18/50/86/337185086.db2.gz	WNDHSNJZPWCLDE-UONOGXRCSA-N	0	3	322.437	4.217	10	30		DIEEHN
CCN(CC)CC#C[C@@H](C)Nc1ccnc2cc(Cl)ccc21	ZINC000584627088	337376107	/nfs/dbraw/zinc/37/61/07/337376107.db2.gz	KECMSGGOEJBTJD-CQSZACIVSA-N	0	3	315.848	4.034	10	30		DIEEHN
CCOC(=O)c1c2c(sc1/N=C/c1ccco1)CCCC2	ZINC000005461096	181246551	/nfs/dbraw/zinc/24/65/51/181246551.db2.gz	IMGFKOZNSLJXRY-LICLKQGHSA-N	0	3	303.383	4.147	10	30		DIEEHN
C=C(C)COc1c(Br)cccc1CNC(C)(C)C	ZINC000062733524	184251204	/nfs/dbraw/zinc/25/12/04/184251204.db2.gz	NSJYZDUTZDBPIK-UHFFFAOYSA-N	0	3	312.251	4.292	10	30		DIEEHN
C[C@H](N[C@@H](C)c1ccccc1-n1cccn1)c1ccc(C#N)s1	ZINC000181897479	337185165	/nfs/dbraw/zinc/18/51/65/337185165.db2.gz	WNDHSNJZPWCLDE-KBPBESRZSA-N	0	3	322.437	4.217	10	30		DIEEHN
N#C[C@@H]1CCC[C@H](N[C@H]2CC3(CCCC3)Oc3ccccc32)C1	ZINC000248803091	341387213	/nfs/dbraw/zinc/38/72/13/341387213.db2.gz	JVSPCGDTUXFTRO-RYRKJORJSA-N	0	3	310.441	4.495	10	30		DIEEHN
Cc1csc([C@@H]2CCCN([C@H](C)c3cccc(C#N)c3)C2)n1	ZINC000249262647	341395589	/nfs/dbraw/zinc/39/55/89/341395589.db2.gz	IAGFYEGNPMWEIM-RHSMWYFYSA-N	0	3	311.454	4.264	10	30		DIEEHN
CC(C)c1csc([C@@H]2CCCN(CCCSCC#N)C2)n1	ZINC000173899712	333079600	/nfs/dbraw/zinc/07/96/00/333079600.db2.gz	BCMIZBCCSWYTDX-CQSZACIVSA-N	0	3	323.531	4.093	10	30		DIEEHN
Cc1csc(C2CCN([C@@H](C)c3ccc(C#N)cc3)CC2)n1	ZINC000118395737	336867362	/nfs/dbraw/zinc/86/73/62/336867362.db2.gz	NKNWDDWELUJFIE-AWEZNQCLSA-N	0	3	311.454	4.264	10	30		DIEEHN
C[C@H](N[C@H]1CCC[C@@H](C#N)C1)c1cccc(Br)c1	ZINC000248706437	341384690	/nfs/dbraw/zinc/38/46/90/341384690.db2.gz	AVRIHLAHBWDBMK-ZOWXZIJZSA-N	0	3	307.235	4.182	10	30		DIEEHN
CCN(CC)CC#C[C@H](C)Nc1ccnc2cc(Cl)ccc21	ZINC000584627078	337376077	/nfs/dbraw/zinc/37/60/77/337376077.db2.gz	KECMSGGOEJBTJD-AWEZNQCLSA-N	0	3	315.848	4.034	10	30		DIEEHN
C=C[C@@]1(C)C[C@@H](C=C(C)C)N[C@H]1C(=O)c1c[nH]c2ccccc21	ZINC000056871291	184020591	/nfs/dbraw/zinc/02/05/91/184020591.db2.gz	ZSWYXBSEVUNDFU-UAOJZALGSA-N	0	3	308.425	4.240	10	30	in-vitro	DIEEHN
CC(C)c1csc([C@H]2CCCN(CCCSCC#N)C2)n1	ZINC000173899725	333079580	/nfs/dbraw/zinc/07/95/80/333079580.db2.gz	BCMIZBCCSWYTDX-AWEZNQCLSA-N	0	3	323.531	4.093	10	30		DIEEHN
C[C@@H](N[C@H](C)c1ccccc1-n1cccn1)c1ccc(C#N)s1	ZINC000181897536	337185174	/nfs/dbraw/zinc/18/51/74/337185174.db2.gz	WNDHSNJZPWCLDE-ZIAGYGMSSA-N	0	3	322.437	4.217	10	30		DIEEHN
C[C@H](N[C@@H]1CCC[C@@H](C#N)C1)c1cccc(Br)c1	ZINC000248706436	341384681	/nfs/dbraw/zinc/38/46/81/341384681.db2.gz	AVRIHLAHBWDBMK-YWPYICTPSA-N	0	3	307.235	4.182	10	30		DIEEHN
N#C[C@@H]1CCC[C@@H](N[C@H]2CC3(CCCC3)Oc3ccccc32)C1	ZINC000248803084	341387203	/nfs/dbraw/zinc/38/72/03/341387203.db2.gz	JVSPCGDTUXFTRO-NUJGCVRESA-N	0	3	310.441	4.495	10	30		DIEEHN
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1ccc(CO)o1	ZINC000055182831	563816122	/nfs/dbraw/zinc/81/61/22/563816122.db2.gz	FFSVQHIUUKEBBD-XLIONFOSSA-N	0	3	309.409	4.220	10	30		DIEEHN
C=C[C@@H](C)Oc1ccc(Br)cc1CNC(C)(C)C	ZINC000062729932	184250744	/nfs/dbraw/zinc/25/07/44/184250744.db2.gz	LFLWQVDSLZRBOZ-LLVKDONJSA-N	0	3	312.251	4.291	10	30		DIEEHN
N#Cc1ccc(F)c(CNCCc2ccc(Cl)cc2Cl)c1	ZINC000019230941	182109715	/nfs/dbraw/zinc/10/97/15/182109715.db2.gz	ZPEZXMCGCWTTIW-UHFFFAOYSA-N	0	3	323.198	4.336	10	30		DIEEHN
CC(C)CNCc1cc(Cl)cc(Cl)c1O[C@@H](C)C#N	ZINC000062732981	184251533	/nfs/dbraw/zinc/25/15/33/184251533.db2.gz	JLVDTOJPYSRUMY-JTQLQIEISA-N	0	3	301.217	4.030	10	30		DIEEHN
C#CCCOc1c(Cl)cc(Cl)cc1CNC(C)(C)C	ZINC000062732891	184251627	/nfs/dbraw/zinc/25/16/27/184251627.db2.gz	JTRJWFNTQPWBGB-UHFFFAOYSA-N	0	3	300.229	4.284	10	30		DIEEHN
Cc1csc(C2CCN([C@H](C)c3ccc(C#N)cc3)CC2)n1	ZINC000118395739	336867357	/nfs/dbraw/zinc/86/73/57/336867357.db2.gz	NKNWDDWELUJFIE-CQSZACIVSA-N	0	3	311.454	4.264	10	30		DIEEHN
CCCCCCCNCc1nn(CC)nc1-c1ccccc1	ZINC000103577673	563561133	/nfs/dbraw/zinc/56/11/33/563561133.db2.gz	OGUIVHYNVLDAEP-UHFFFAOYSA-N	0	3	300.450	4.025	10	30		DIEEHN
Cc1csc([C@@H]2CCCN([C@@H](C)c3cccc(C#N)c3)C2)n1	ZINC000187669448	334268791	/nfs/dbraw/zinc/26/87/91/334268791.db2.gz	IAGFYEGNPMWEIM-WMLDXEAASA-N	0	3	311.454	4.264	10	30		DIEEHN
C[C@@H](N[C@@H](C)c1ccc(C#N)s1)c1ccccc1-n1cccn1	ZINC000181897496	337185126	/nfs/dbraw/zinc/18/51/26/337185126.db2.gz	WNDHSNJZPWCLDE-KGLIPLIRSA-N	0	3	322.437	4.217	10	30		DIEEHN
N#C[C@@H]1CCC[C@H](N[C@@H]2CC3(CCCC3)Oc3ccccc32)C1	ZINC000248803098	341387258	/nfs/dbraw/zinc/38/72/58/341387258.db2.gz	JVSPCGDTUXFTRO-SOLBZPMBSA-N	0	3	310.441	4.495	10	30		DIEEHN
Cc1csc([C@H]2CCCN([C@H](C)c3cccc(C#N)c3)C2)n1	ZINC000249262645	341395545	/nfs/dbraw/zinc/39/55/45/341395545.db2.gz	IAGFYEGNPMWEIM-PBHICJAKSA-N	0	3	311.454	4.264	10	30		DIEEHN
C=CCC[C@H](O)CN(Cc1ccccc1)Cc1cccc(F)c1	ZINC000036104309	518726779	/nfs/dbraw/zinc/72/67/79/518726779.db2.gz	MNQHFBXTFZRKBB-FQEVSTJZSA-N	0	3	313.416	4.155	10	30		DIEEHN
Cc1ccc2c(c1)[C@H](N[C@@H](C)c1ccc(OCC#N)cc1)[C@H](C)C2	ZINC000180227188	333159868	/nfs/dbraw/zinc/15/98/68/333159868.db2.gz	VOINLLWWPATSRE-VWKPWSFCSA-N	0	3	320.436	4.482	10	30		DIEEHN
CCCCCCCCCCCCCCCNN1CCNCC1	ZINC000038153851	337379207	/nfs/dbraw/zinc/37/92/07/337379207.db2.gz	MRHGZSQLKPSGOP-UHFFFAOYSA-N	0	3	311.558	4.487	10	30		DIEEHN
C[C@@H](NCc1cc(C#N)cs1)c1cccc(Br)c1	ZINC000093492241	335652787	/nfs/dbraw/zinc/65/27/87/335652787.db2.gz	ISMHGBXBFAUVBX-SNVBAGLBSA-N	0	3	321.243	4.233	10	30		DIEEHN
C=CCc1cc(CNCc2cccs2)cc(OC)c1OCC	ZINC000013731186	519131599	/nfs/dbraw/zinc/13/15/99/519131599.db2.gz	GYBBFTISEYXINO-UHFFFAOYSA-N	0	3	317.454	4.174	10	30		DIEEHN
CC(C)CNCc1cc(Cl)cc(Cl)c1O[C@H](C)C#N	ZINC000062732982	184251271	/nfs/dbraw/zinc/25/12/71/184251271.db2.gz	JLVDTOJPYSRUMY-SNVBAGLBSA-N	0	3	301.217	4.030	10	30		DIEEHN
Cc1csc([C@H]2CCCN([C@@H](C)c3cccc(C#N)c3)C2)n1	ZINC000187669468	334268854	/nfs/dbraw/zinc/26/88/54/334268854.db2.gz	IAGFYEGNPMWEIM-YOEHRIQHSA-N	0	3	311.454	4.264	10	30		DIEEHN
C[C@@H](NCC#Cc1ccccc1)c1cccc(Br)c1	ZINC000051814198	335774215	/nfs/dbraw/zinc/77/42/15/335774215.db2.gz	RBPKOYBJDBGYNN-CQSZACIVSA-N	0	3	314.226	4.151	10	30		DIEEHN
C[C@H](NCC#Cc1ccccc1)c1cccc(Br)c1	ZINC000051814197	335774331	/nfs/dbraw/zinc/77/43/31/335774331.db2.gz	RBPKOYBJDBGYNN-AWEZNQCLSA-N	0	3	314.226	4.151	10	30		DIEEHN
C=CCN1CCC(Nc2ccc3c(Cl)ccnc3c2F)CC1	ZINC000301386874	336303938	/nfs/dbraw/zinc/30/39/38/336303938.db2.gz	CWEXQJHPZWAOFY-UHFFFAOYSA-N	0	3	319.811	4.090	10	30		DIEEHN
C[C@H](N[C@H]1CCC[C@@H](C#N)C1)c1ccccc1Br	ZINC000248884818	341389287	/nfs/dbraw/zinc/38/92/87/341389287.db2.gz	RZJMBLWOZFZINB-XQQFMLRXSA-N	0	3	307.235	4.182	10	30		DIEEHN
C[C@H](N[C@@H]1CCC[C@@H](C#N)C1)c1ccccc1Br	ZINC000248884822	341389347	/nfs/dbraw/zinc/38/93/47/341389347.db2.gz	RZJMBLWOZFZINB-YNEHKIRRSA-N	0	3	307.235	4.182	10	30		DIEEHN
C=CCNCc1cccc(OCC)c1OCc1ccccc1F	ZINC000013729962	518955456	/nfs/dbraw/zinc/95/54/56/518955456.db2.gz	AJXBMGJQHLWPTN-UHFFFAOYSA-N	0	3	315.388	4.079	10	30		DIEEHN
C=CCc1cc(CNCc2ccccc2)cc(OC)c1OCC	ZINC000013731124	519133049	/nfs/dbraw/zinc/13/30/49/519133049.db2.gz	KTPVJNKICZKOEM-UHFFFAOYSA-N	0	3	311.425	4.112	10	30		DIEEHN