smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c(cc1Cl)S[C@@H]([C@@H](C#N)C(=O)c1ccccc1)NS2(=O)=O	ZINC000003611274	204015668	/nfs/dbraw/zinc/01/56/68/204015668.db2.gz	YDORUSFUMOMLCK-SJCJKPOMSA-N	0	2	392.889	3.381	1	30		GGEFLN
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nn1c(C)nc2ccccc2c1=O	ZINC000008829011	204290919	/nfs/dbraw/zinc/29/09/19/204290919.db2.gz	URJQWFVIMOEBQD-SSDVNMTOSA-N	0	2	393.834	3.440	1	30		GGEFLN
CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nn1c(C)nc2ccccc2c1=O	ZINC000008829011	204290922	/nfs/dbraw/zinc/29/09/22/204290922.db2.gz	URJQWFVIMOEBQD-SSDVNMTOSA-N	0	2	393.834	3.440	1	30		GGEFLN
CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H]([NH3+])CO[P@@](=O)([O-])O	ZINC000095636495	520007312	/nfs/dbraw/zinc/00/73/12/520007312.db2.gz	AYGOSKULTISFCW-FGTMMUONSA-N	0	2	397.493	3.236	1	30	in-vitro	GGEFLN
CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H]([NH3+])CO[P@](=O)([O-])O	ZINC000095636495	520007319	/nfs/dbraw/zinc/00/73/19/520007319.db2.gz	AYGOSKULTISFCW-FGTMMUONSA-N	0	2	397.493	3.236	1	30	in-vitro	GGEFLN
Cc1cc2c(cc1Cl)S[C@H]([C@H](C#N)C(=O)c1ccccc1)NS2(=O)=O	ZINC000003611280	206489702	/nfs/dbraw/zinc/48/97/02/206489702.db2.gz	YDORUSFUMOMLCK-SJKOYZFVSA-N	0	2	392.889	3.381	1	30		GGEFLN
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(Br)cc2C1=O	ZINC000101304183	208390603	/nfs/dbraw/zinc/39/06/03/208390603.db2.gz	QNLKGIOUQFRMFN-YPKPFQOOSA-N	0	2	386.161	3.329	1	30		GGEFLN
O=C1Nc2c(cc([N+](=O)[O-])cc2Br)/C1=C1/Nc2ccccc2C1=O	ZINC000101304175	208390705	/nfs/dbraw/zinc/39/07/05/208390705.db2.gz	WNIPCLVASGBUHK-OWBHPGMISA-N	0	2	386.161	3.329	1	30		GGEFLN
CCOC(=O)C(C#N)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O	ZINC000073242370	222268673	/nfs/dbraw/zinc/26/86/73/222268673.db2.gz	KUEKZBXCINTDCU-MRXNPFEDSA-N	0	2	381.819	3.268	1	30		GGEFLN
CCOC(=O)C(C#N)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O	ZINC000073242368	222268883	/nfs/dbraw/zinc/26/88/83/222268883.db2.gz	KUEKZBXCINTDCU-INIZCTEOSA-N	0	2	381.819	3.268	1	30		GGEFLN
C/C(=N\O)c1ccc(S(=O)(=O)c2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1	ZINC000013743628	210088827	/nfs/dbraw/zinc/08/88/27/210088827.db2.gz	DCNWRROBJUQPBN-HDZGYNCQSA-N	0	2	396.490	3.172	1	30		GGEFLN
COc1ccc(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	ZINC000005130686	570422580	/nfs/dbraw/zinc/42/25/80/570422580.db2.gz	NYJMSXTUSXMZOS-UHFFFAOYSA-N	0	2	377.425	3.292	1	30		GGEFLN
Cc1ccc(C#CC[C@@]2(S(=O)(=O)c3ccc(C)cc3)SC(=O)NC2=O)cc1	ZINC000026024192	212108311	/nfs/dbraw/zinc/10/83/11/212108311.db2.gz	UXZJDVJEMOIBBO-FQEVSTJZSA-N	0	2	399.493	3.198	1	30		GGEFLN
C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)C(=O)NC1=O	ZINC000028972524	212109499	/nfs/dbraw/zinc/10/94/99/212109499.db2.gz	DNBYIRPIGWYFFR-PDGQHHTCSA-N	0	2	391.471	3.254	1	30		GGEFLN
COc1c2ccoc2c(OC)c(O)c1C(=O)C(=NNc1ccccc1)C(C)=O	ZINC000017257028	221382044	/nfs/dbraw/zinc/38/20/44/221382044.db2.gz	PRSLJBWDGGLZJL-PXLXIMEGSA-N	0	2	382.372	3.395	1	30		GGEFLN
CC[C@@H](C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1	ZINC000028883890	221685961	/nfs/dbraw/zinc/68/59/61/221685961.db2.gz	VXUDPWOVHWIGEK-SNVBAGLBSA-N	0	2	387.383	3.344	1	30		GGEFLN
COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c1cccc3C(F)(F)F)C2=O	ZINC000101658890	205624447	/nfs/dbraw/zinc/62/44/47/205624447.db2.gz	QORLNLSUQZXAHB-SQFISAMPSA-N	0	2	388.301	3.464	1	30		GGEFLN
CCOC(=O)C1=C(N)Oc2ccc(C3CCCC3)cc2[C@@H]1C(C#N)C(=O)OCC	ZINC000029464694	221693991	/nfs/dbraw/zinc/69/39/91/221693991.db2.gz	QVLJEJGYBPEKCU-SJLPKXTDSA-N	0	2	398.459	3.256	1	30		GGEFLN
O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1	ZINC000003817613	581099801	/nfs/dbraw/zinc/09/98/01/581099801.db2.gz	RUZDCFCMYATJSO-LJQANCHMSA-N	0	2	377.400	3.031	1	30		GGEFLN
CCCCS(=O)(=O)N=C(O)Nc1sc2c(c1C(=O)OCC)CCCC2	ZINC000028565296	207344275	/nfs/dbraw/zinc/34/42/75/207344275.db2.gz	GJIVBQZMGXPSHL-UHFFFAOYSA-N	0	2	388.511	3.259	1	30		GGEFLN
CCOC(=O)C1=C(N)Oc2ccc(C3CCCC3)cc2[C@H]1C(C#N)C(=O)OCC	ZINC000029464701	207363108	/nfs/dbraw/zinc/36/31/08/207363108.db2.gz	QVLJEJGYBPEKCU-AEFFLSMTSA-N	0	2	398.459	3.256	1	30		GGEFLN
Cc1ccc(C#CC[C@]2(S(=O)(=O)c3ccc(C)cc3)SC(=O)NC2=O)cc1	ZINC000026024201	209175034	/nfs/dbraw/zinc/17/50/34/209175034.db2.gz	UXZJDVJEMOIBBO-HXUWFJFHSA-N	0	2	399.493	3.198	1	30		GGEFLN
CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H]([NH3+])CO[P@@](=O)([O-])O	ZINC000040165561	571761354	/nfs/dbraw/zinc/76/13/54/571761354.db2.gz	AYGOSKULTISFCW-KZNAEPCWSA-N	0	2	397.493	3.236	1	30	endogenous,in-man	GGEFLN
CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H]([NH3+])CO[P@](=O)([O-])O	ZINC000040165561	571761355	/nfs/dbraw/zinc/76/13/55/571761355.db2.gz	AYGOSKULTISFCW-KZNAEPCWSA-N	0	2	397.493	3.236	1	30	endogenous,in-man	GGEFLN