smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](C#N)C(=O)[C@H]1CCCN(c2ccc(I)cc2)C1=O	ZINC000536951598	565050562	/nfs/dbraw/zinc/05/05/62/565050562.db2.gz	WWFKBVARXSTXIO-ZWNOBZJWSA-N	0	1	382.201	2.763	10	30		GFEEMN
Cc1ccc(C[NH+]2CCN(/N=C/c3ccccc3OCC(=O)[O-])CC2)c(C)c1	ZINC000005091085	524455677	/nfs/dbraw/zinc/45/56/77/524455677.db2.gz	MJUYXQUWGROUCM-OEAKJJBVSA-N	0	1	381.476	2.919	10	30		GFEEMN
C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H](CCC)N(C)C)nc1C	ZINC000159640159	551568611	/nfs/dbraw/zinc/56/86/11/551568611.db2.gz	XALOEMRBRKUTAD-NSHDSACASA-N	0	1	380.543	2.854	10	30		GFEEMN
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C1=O	ZINC000001062754	206248993	/nfs/dbraw/zinc/24/89/93/206248993.db2.gz	ZEZIBKVKMLBXNW-FOWTUZBSSA-N	0	1	394.383	2.771	10	30		GFEEMN
C=CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	ZINC000226278119	518976843	/nfs/dbraw/zinc/97/68/43/518976843.db2.gz	JINDCLBPPPHRCT-UHFFFAOYSA-N	0	1	385.386	2.672	10	30		GFEEMN
CCOC(=O)[C@@H](NS(=O)(=O)c1ccccc1C#N)c1ccc(Cl)cc1	ZINC000192991184	552979663	/nfs/dbraw/zinc/97/96/63/552979663.db2.gz	KHYGQFMJTZHBLD-INIZCTEOSA-N	0	1	378.837	2.794	10	30		GFEEMN
C[C@@H](C#N)C(=O)[C@H]1CCCN(c2ccccc2I)C1=O	ZINC000536951670	565050739	/nfs/dbraw/zinc/05/07/39/565050739.db2.gz	YRSJKQOQADFWQL-WDEREUQCSA-N	0	1	382.201	2.763	10	30		GFEEMN
C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	ZINC000226278062	570935714	/nfs/dbraw/zinc/93/57/14/570935714.db2.gz	VHTHRLPFURWUCD-UHFFFAOYSA-N	0	1	399.413	2.696	10	30		GFEEMN
C[C@H](C#N)C(=O)[C@@H]1CCCN(c2ccccc2I)C1=O	ZINC000536951668	565050572	/nfs/dbraw/zinc/05/05/72/565050572.db2.gz	YRSJKQOQADFWQL-MNOVXSKESA-N	0	1	382.201	2.763	10	30		GFEEMN
Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccnc1	ZINC000095116733	526484416	/nfs/dbraw/zinc/48/44/16/526484416.db2.gz	GKONPYHZOSBNIR-SFHVURJKSA-N	0	1	389.415	2.595	10	30		GFEEMN
C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H](CCC)N(C)C)nc1C	ZINC000159640282	551568380	/nfs/dbraw/zinc/56/83/80/551568380.db2.gz	XALOEMRBRKUTAD-LLVKDONJSA-N	0	1	380.543	2.854	10	30		GFEEMN
C=CCN1CC[C@@]2(CN(C(=O)c3ccc(Cl)cc3)CCN2C)CCC1=O	ZINC000095352805	518866861	/nfs/dbraw/zinc/86/68/61/518866861.db2.gz	WHTKVDWONOFPOY-HXUWFJFHSA-N	0	1	375.900	2.665	10	30		GFEEMN
COc1cc(C=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000100224085	522007869	/nfs/dbraw/zinc/00/78/69/522007869.db2.gz	ZMDJNTVKTRBFPE-PXNMLYILSA-N	0	1	391.296	2.874	10	30		GFEEMN
C[C@@H](C#N)C(=O)[C@@H]1CCCN(c2ccc(I)cc2)C1=O	ZINC000536951591	565050687	/nfs/dbraw/zinc/05/06/87/565050687.db2.gz	WWFKBVARXSTXIO-GWCFXTLKSA-N	0	1	382.201	2.763	10	30		GFEEMN
CC(C)[N@@H+]1C[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)C1	ZINC000177666665	552156622	/nfs/dbraw/zinc/15/66/22/552156622.db2.gz	GIHHDXKZRYYPHH-NHYWBVRUSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)N1C[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)C1	ZINC000177666665	552156624	/nfs/dbraw/zinc/15/66/24/552156624.db2.gz	GIHHDXKZRYYPHH-NHYWBVRUSA-N	0	1	375.416	2.584	10	30		GFEEMN
C[C@@H](C#N)C(=O)[C@H]1CCCN(c2ccc(I)cc2)C1=O	ZINC000536951594	565050644	/nfs/dbraw/zinc/05/06/44/565050644.db2.gz	WWFKBVARXSTXIO-GXFFZTMASA-N	0	1	382.201	2.763	10	30		GFEEMN
C[C@H](C#N)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1	ZINC000150828515	655046952	/nfs/dbraw/zinc/04/69/52/655046952.db2.gz	AONFTMQPABZRHG-SNVBAGLBSA-N	0	1	381.816	2.922	10	30		GFEEMN
Cn1cc(CN2CCCN(Cc3ccc(C#N)cc3Br)CC2)cn1	ZINC000181099568	552246481	/nfs/dbraw/zinc/24/64/81/552246481.db2.gz	LTRJKEYSFWWRNU-UHFFFAOYSA-N	0	1	388.313	2.762	10	30		GFEEMN
CCOC(=O)[C@H](NS(=O)(=O)c1ccccc1C#N)c1ccc(Cl)cc1	ZINC000192991170	552979648	/nfs/dbraw/zinc/97/96/48/552979648.db2.gz	KHYGQFMJTZHBLD-MRXNPFEDSA-N	0	1	378.837	2.794	10	30		GFEEMN
CCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)([O-])OCC[NH3+]	ZINC000095635983	519984316	/nfs/dbraw/zinc/98/43/16/519984316.db2.gz	IZDRGPDUDLWAGR-INIZCTEOSA-N	0	1	397.449	2.904	10	30	in-vitro	GFEEMN
COc1cc(C=NNc2nnc3c4ccccc4[nH]c3n2)cc([N+](=O)[O-])c1O	ZINC000020228196	570248987	/nfs/dbraw/zinc/24/89/87/570248987.db2.gz	WUYOASMXPIAVKX-QGMBQPNBSA-N	0	1	379.336	2.575	10	30		GFEEMN
CC(C)[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000245778922	553096924	/nfs/dbraw/zinc/09/69/24/553096924.db2.gz	BQOIYYGPXKYLAY-BXUZGUMPSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)N1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000245778922	553096926	/nfs/dbraw/zinc/09/69/26/553096926.db2.gz	BQOIYYGPXKYLAY-BXUZGUMPSA-N	0	1	375.416	2.584	10	30		GFEEMN
C[C@H](C#N)C(=O)[C@@H]1CCCN(c2ccc(I)cc2)C1=O	ZINC000536951595	565050431	/nfs/dbraw/zinc/05/04/31/565050431.db2.gz	WWFKBVARXSTXIO-MFKMUULPSA-N	0	1	382.201	2.763	10	30		GFEEMN
C=CCN1CC[C@]2(CN(C(=O)c3ccc(Cl)cc3)CCN2C)CCC1=O	ZINC000095352804	518867113	/nfs/dbraw/zinc/86/71/13/518867113.db2.gz	WHTKVDWONOFPOY-FQEVSTJZSA-N	0	1	375.900	2.665	10	30		GFEEMN
CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[NH3+]	ZINC000095635984	519983570	/nfs/dbraw/zinc/98/35/70/519983570.db2.gz	IZDRGPDUDLWAGR-MRXNPFEDSA-N	0	1	397.449	2.904	10	30	in-vitro	GFEEMN
CC[C@H](C#N)NS(=O)(=O)c1scc(Br)c1Br	ZINC000179227841	552187870	/nfs/dbraw/zinc/18/78/70/552187870.db2.gz	REPKXNNNWYNDRQ-RXMQYKEDSA-N	0	1	388.106	2.854	10	30		GFEEMN
Cn1cc(C[N@H+]2CCCN(Cc3cc(C#N)ccc3Br)CC2)cn1	ZINC000191785654	552537983	/nfs/dbraw/zinc/53/79/83/552537983.db2.gz	IBCITZMOLWYUIW-UHFFFAOYSA-N	0	1	388.313	2.762	10	30		GFEEMN
Cn1cc(CN2CCCN(Cc3cc(C#N)ccc3Br)CC2)cn1	ZINC000191785654	552537986	/nfs/dbraw/zinc/53/79/86/552537986.db2.gz	IBCITZMOLWYUIW-UHFFFAOYSA-N	0	1	388.313	2.762	10	30		GFEEMN
Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccnc1	ZINC000095116732	526484375	/nfs/dbraw/zinc/48/43/75/526484375.db2.gz	GKONPYHZOSBNIR-GOSISDBHSA-N	0	1	389.415	2.595	10	30		GFEEMN
C[C@@H](C#N)C(=O)[C@@H]1CCCN(c2ccccc2I)C1=O	ZINC000536951669	565050670	/nfs/dbraw/zinc/05/06/70/565050670.db2.gz	YRSJKQOQADFWQL-QWRGUYRKSA-N	0	1	382.201	2.763	10	30		GFEEMN
CC(C)N1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000246356367	553106363	/nfs/dbraw/zinc/10/63/63/553106363.db2.gz	GIHHDXKZRYYPHH-IAQYHMDHSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)N1C[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)[C@@H](C)C1	ZINC000123344312	551305524	/nfs/dbraw/zinc/30/55/24/551305524.db2.gz	BQOIYYGPXKYLAY-FZMZJTMJSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)N1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000246356376	553106213	/nfs/dbraw/zinc/10/62/13/553106213.db2.gz	GIHHDXKZRYYPHH-XHDPSFHLSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000123344120	551305637	/nfs/dbraw/zinc/30/56/37/551305637.db2.gz	BQOIYYGPXKYLAY-RISCZKNCSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)[N@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000177666656	552156575	/nfs/dbraw/zinc/15/65/75/552156575.db2.gz	GIHHDXKZRYYPHH-ABAIWWIYSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)C1	ZINC000177666656	552156578	/nfs/dbraw/zinc/15/65/78/552156578.db2.gz	GIHHDXKZRYYPHH-ABAIWWIYSA-N	0	1	375.416	2.584	10	30		GFEEMN
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	ZINC000102733437	524105952	/nfs/dbraw/zinc/10/59/52/524105952.db2.gz	MQDWRRKLSGTPRN-LAFOYAEKSA-N	0	1	398.434	2.818	10	30		GFEEMN
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	ZINC000102733439	524168738	/nfs/dbraw/zinc/16/87/38/524168738.db2.gz	MQDWRRKLSGTPRN-HQMFNGAOSA-N	0	1	398.434	2.818	10	30		GFEEMN
C[C@H](C#N)C(=O)[C@H]1CCCN(c2ccccc2I)C1=O	ZINC000536951665	565050505	/nfs/dbraw/zinc/05/05/05/565050505.db2.gz	YRSJKQOQADFWQL-GHMZBOCLSA-N	0	1	382.201	2.763	10	30		GFEEMN
COc1cc(C=CC(O)=CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O	ZINC000040940113	291121478	/nfs/dbraw/zinc/12/14/78/291121478.db2.gz	NKDVMZOMVJQUDC-MTGFJVSHSA-N	0	1	386.400	2.780	10	30	biogenic,in-vitro	GFEEMN
CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000245778925	553097189	/nfs/dbraw/zinc/09/71/89/553097189.db2.gz	BQOIYYGPXKYLAY-SMDDNHRTSA-N	0	1	375.416	2.584	10	30		GFEEMN
CC(C)N1C[C@H](C)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C1	ZINC000245778925	553097190	/nfs/dbraw/zinc/09/71/90/553097190.db2.gz	BQOIYYGPXKYLAY-SMDDNHRTSA-N	0	1	375.416	2.584	10	30		GFEEMN
CCn1c2ccc(C(=O)Nc3nc(-c4ccccn4)n[nH]3)cc2nc(C)c1=O	ZINC000053525113	222011003	/nfs/dbraw/zinc/01/10/03/222011003.db2.gz	VFXBZGYSOTZMFS-UHFFFAOYSA-N	0	1	375.392	2.541	10	30		GFEEMN