smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)C(C#N)=C([O-])c1nccn1C	ZINC000822004348	607321804	/nfs/dbraw/zinc/32/18/04/607321804.db2.gz	FWASPZXWYSVQID-GFCCVEGCSA-N	-1	2	394.395	0.842	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CCO[C@H]3C(=O)[O-])cc2[nH]c1=S	ZINC001588905019	984535138	/nfs/dbraw/zinc/53/51/38/984535138.db2.gz	MTMSFDFKAZTMIG-WCQYABFASA-N	-1	2	375.406	0.843	20	30		GCEDLM
CCn1cc(N=C2SC(CC(=O)NC)C(=O)N2CCSCC(=O)[O-])cn1	ZINC000737301734	599883121	/nfs/dbraw/zinc/88/31/21/599883121.db2.gz	ZUAQRRCQGZQODP-LLVKDONJSA-N	-1	2	399.498	0.788	20	30		GCEDLM
CCn1cc(N=C2S[C@H](CC(=O)NC)C(=O)N2CCSCC(=O)[O-])cn1	ZINC000737301734	599883122	/nfs/dbraw/zinc/88/31/22/599883122.db2.gz	ZUAQRRCQGZQODP-LLVKDONJSA-N	-1	2	399.498	0.788	20	30		GCEDLM
CCn1cc(N=C2SC(CC(=O)NC)C(=O)N2CCSCC(=O)[O-])cn1	ZINC000737301735	599883285	/nfs/dbraw/zinc/88/32/85/599883285.db2.gz	ZUAQRRCQGZQODP-NSHDSACASA-N	-1	2	399.498	0.788	20	30		GCEDLM
CCn1cc(N=C2S[C@@H](CC(=O)NC)C(=O)N2CCSCC(=O)[O-])cn1	ZINC000737301735	599883286	/nfs/dbraw/zinc/88/32/86/599883286.db2.gz	ZUAQRRCQGZQODP-NSHDSACASA-N	-1	2	399.498	0.788	20	30		GCEDLM
C[C@@](O)(CNC(=O)C(F)(F)C(=O)[N-]C[C@](C)(O)C(F)(F)F)C(F)(F)F	ZINC000865963557	641289956	/nfs/dbraw/zinc/28/99/56/641289956.db2.gz	SSLHBMIBNHIBAH-OCAPTIKFSA-N	-1	2	390.227	0.481	20	30		GCEDLM
C[C@@](O)(C[N-]C(=O)C(F)(F)C(=O)NC[C@](C)(O)C(F)(F)F)C(F)(F)F	ZINC000865963557	641289960	/nfs/dbraw/zinc/28/99/60/641289960.db2.gz	SSLHBMIBNHIBAH-OCAPTIKFSA-N	-1	2	390.227	0.481	20	30		GCEDLM
N#CCn1cc(NS(=O)(=O)c2ccc(N3C[C@@H](C(=O)[O-])CC3=O)cc2)cn1	ZINC000747406358	1205585609	/nfs/dbraw/zinc/58/56/09/1205585609.db2.gz	DCPOWEYIVMEBEY-NSHDSACASA-N	-1	2	389.393	0.645	20	30		GCEDLM
CC(C)(NC(=O)C(F)(F)F)C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1	ZINC000759459616	640549659	/nfs/dbraw/zinc/54/96/59/640549659.db2.gz	XSWQVMGBSXUZMD-UHFFFAOYSA-N	-1	2	377.344	0.961	20	30		GCEDLM
C#CCN1CCC[C@H](NC(=O)c2ccc(-n3[nH]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC001588476919	983513479	/nfs/dbraw/zinc/51/34/79/983513479.db2.gz	SDCBKDNFFJEWBK-HNNXBMFYSA-N	-1	2	382.420	0.620	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@H](C(=O)[O-])C3)cc2[nH]c1=S	ZINC001588904746	984532277	/nfs/dbraw/zinc/53/22/77/984532277.db2.gz	AWJVYLNJUATBJX-NWDGAFQWSA-N	-1	2	389.433	0.779	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@@H]3C(=O)[O-])cc2[nH]c1=S	ZINC001588905054	984535179	/nfs/dbraw/zinc/53/51/79/984535179.db2.gz	OCXFKKRFDWKBAE-ZWNOBZJWSA-N	-1	2	375.406	0.531	20	30		GCEDLM
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S(C)(=O)=O)[n-]2)o1	ZINC000064347894	530787385	/nfs/dbraw/zinc/78/73/85/530787385.db2.gz	ARXAEAFKQOHJKO-UHFFFAOYSA-N	-1	2	391.431	0.514	20	30		GCEDLM
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2n[n-]c(S(C)(=O)=O)n2)o1	ZINC000064347894	530787391	/nfs/dbraw/zinc/78/73/91/530787391.db2.gz	ARXAEAFKQOHJKO-UHFFFAOYSA-N	-1	2	391.431	0.514	20	30		GCEDLM
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2nc(S(C)(=O)=O)n[n-]2)o1	ZINC000064347894	530787395	/nfs/dbraw/zinc/78/73/95/530787395.db2.gz	ARXAEAFKQOHJKO-UHFFFAOYSA-N	-1	2	391.431	0.514	20	30		GCEDLM
N#Cc1cnn(-c2ccccc2NS(=O)(=O)c2cnn(CC(=O)[O-])c2)c1N	ZINC000739145234	600674019	/nfs/dbraw/zinc/67/40/19/600674019.db2.gz	IYFAGXPEIWWAAK-UHFFFAOYSA-N	-1	2	387.381	0.408	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCC(O)(C(=O)[O-])CC3)cc2[nH]c1=S	ZINC000737537597	604749929	/nfs/dbraw/zinc/74/99/29/604749929.db2.gz	SYGXAWFNUFQURC-UHFFFAOYSA-N	-1	2	389.433	0.923	20	30		GCEDLM
N#Cc1ccc(F)c(S(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)[N-]C3=O)c1	ZINC001190650846	1206040959	/nfs/dbraw/zinc/04/09/59/1206040959.db2.gz	MWIHBBWLXQKVQP-UHFFFAOYSA-N	-1	2	381.366	0.930	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N[C@]3(C(=O)[O-])CCOC3)cc2[nH]c1=S	ZINC000852954089	939241439	/nfs/dbraw/zinc/24/14/39/939241439.db2.gz	MPYJPGDPSJWOFY-QGZVFWFLSA-N	-1	2	375.406	0.845	20	30		GCEDLM
C#CC[C@H](NC(=O)c1sccc1S(=O)(=O)Nc1cnn(C)c1)C(=O)[O-]	ZINC001588421864	983443212	/nfs/dbraw/zinc/44/32/12/983443212.db2.gz	PEKOHONOQKWBGI-JTQLQIEISA-N	-1	2	382.423	0.489	20	30		GCEDLM
C#CC[C@@H](NC(=O)c1sccc1S(=O)(=O)Nc1cnn(C)c1)C(=O)[O-]	ZINC001588421867	983443280	/nfs/dbraw/zinc/44/32/80/983443280.db2.gz	PEKOHONOQKWBGI-SNVBAGLBSA-N	-1	2	382.423	0.489	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@H](O)[C@@H]3C(=O)[O-])cc2[nH]c1=S	ZINC001588904951	984534399	/nfs/dbraw/zinc/53/43/99/984534399.db2.gz	JQUPYVLARXQCPN-UONOGXRCSA-N	-1	2	389.433	0.921	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCO[C@@H](C(=O)[O-])C3)cc2[nH]c1=S	ZINC000736118545	599990950	/nfs/dbraw/zinc/99/09/50/599990950.db2.gz	VTDIYDRHJUZPPZ-CYBMUJFWSA-N	-1	2	375.406	0.797	20	30		GCEDLM
C[C@](O)(C[N-]C(=O)C(F)(F)C(=O)NC[C@](C)(O)C(F)(F)F)C(F)(F)F	ZINC000865963558	641290212	/nfs/dbraw/zinc/29/02/12/641290212.db2.gz	SSLHBMIBNHIBAH-YUMQZZPRSA-N	-1	2	390.227	0.481	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@@H](O)[C@H]3C(=O)[O-])cc2[nH]c1=S	ZINC001588904950	984534128	/nfs/dbraw/zinc/53/41/28/984534128.db2.gz	JQUPYVLARXQCPN-KGLIPLIRSA-N	-1	2	389.433	0.921	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@@H](O)[C@@H]3C(=O)[O-])cc2[nH]c1=S	ZINC001588904952	984534358	/nfs/dbraw/zinc/53/43/58/984534358.db2.gz	JQUPYVLARXQCPN-ZIAGYGMSSA-N	-1	2	389.433	0.921	20	30		GCEDLM
O=C([O-])C(C(O)=Cn1c(=O)onc1-c1cnccn1)c1nc2ccccc2[nH]1	ZINC000739500881	599762816	/nfs/dbraw/zinc/76/28/16/599762816.db2.gz	YSRTVGMFDFWECU-UHFFFAOYSA-N	-1	2	380.320	0.696	20	30		GCEDLM
N#Cc1cc(Br)cc(S(=O)(=O)Nc2ncn(CC(=O)[O-])n2)c1	ZINC000833068405	601576586	/nfs/dbraw/zinc/57/65/86/601576586.db2.gz	WICZUDXATYGZGB-UHFFFAOYSA-N	-1	2	386.187	0.798	20	30		GCEDLM
N#CCn1cc(NS(=O)(=O)c2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)cn1	ZINC000747406356	1205585630	/nfs/dbraw/zinc/58/56/30/1205585630.db2.gz	DCPOWEYIVMEBEY-LLVKDONJSA-N	-1	2	389.393	0.645	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCC[C@H](O)[C@H]3C(=O)[O-])cc2[nH]c1=S	ZINC001588904949	984534487	/nfs/dbraw/zinc/53/44/87/984534487.db2.gz	JQUPYVLARXQCPN-KBPBESRZSA-N	-1	2	389.433	0.921	20	30		GCEDLM
COCCCn1c(=O)c2ccc(C(=O)N(CC#N)CC(=O)[O-])cc2[nH]c1=S	ZINC000737762430	600404215	/nfs/dbraw/zinc/40/42/15/600404215.db2.gz	RIWATPDVOAILCG-UHFFFAOYSA-N	-1	2	390.421	0.772	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CC[C@](O)(C(=O)[O-])C3)cc2[nH]c1=S	ZINC001588891422	984487436	/nfs/dbraw/zinc/48/74/36/984487436.db2.gz	KBLKEBJYMCSNPE-QGZVFWFLSA-N	-1	2	375.406	0.533	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CC[C@@](O)(C(=O)[O-])C3)cc2[nH]c1=S	ZINC001588891420	984487605	/nfs/dbraw/zinc/48/76/05/984487605.db2.gz	KBLKEBJYMCSNPE-KRWDZBQOSA-N	-1	2	375.406	0.533	20	30		GCEDLM
Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)C(C#N)=C([O-])c1nccn1C	ZINC000822004350	607321704	/nfs/dbraw/zinc/32/17/04/607321704.db2.gz	FWASPZXWYSVQID-LBPRGKRZSA-N	-1	2	394.395	0.842	20	30		GCEDLM
Cc1nnc(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)n1CC(N)=O	ZINC000738932652	599863631	/nfs/dbraw/zinc/86/36/31/599863631.db2.gz	WMDBSMTYKQTOEP-UHFFFAOYSA-N	-1	2	388.409	0.567	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N[C@@]3(C(=O)[O-])CCOC3)cc2[nH]c1=S	ZINC000852954088	939241453	/nfs/dbraw/zinc/24/14/53/939241453.db2.gz	MPYJPGDPSJWOFY-KRWDZBQOSA-N	-1	2	375.406	0.845	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCOC[C@H]3C(=O)[O-])cc2[nH]c1=S	ZINC000823848563	978939196	/nfs/dbraw/zinc/93/91/96/978939196.db2.gz	YBZFUKCIRQMTDK-ZDUSSCGKSA-N	-1	2	375.406	0.797	20	30		GCEDLM
C=CCC1(S(=O)(=O)Nc2cc(N3CC[NH+](CCO)CC3)nc(C)n2)CC1	ZINC001190773440	1206046468	/nfs/dbraw/zinc/04/64/68/1206046468.db2.gz	ZHUHEBUMWGZUPC-UHFFFAOYSA-N	-1	2	381.502	0.750	20	30		GCEDLM
COc1ccc(C=Nn2c(C)cc(C)c(-c3nn[nH]n3)c2=O)c(OCC(=O)[O-])c1	ZINC000737083331	599010459	/nfs/dbraw/zinc/01/04/59/599010459.db2.gz	QMBSUENSSHXVSO-UHFFFAOYSA-N	-1	2	398.379	0.999	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](C(=O)[O-])C[C@H](O)C3)cc2[nH]c1=S	ZINC001588904745	984532268	/nfs/dbraw/zinc/53/22/68/984532268.db2.gz	AWJVYLNJUATBJX-NEPJUHHUSA-N	-1	2	389.433	0.779	20	30		GCEDLM
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1nc(-c2nn[nH]n2)c(C#N)[n-]1	ZINC000737488268	598259203	/nfs/dbraw/zinc/25/92/03/598259203.db2.gz	NAMXWYOMTKJXFZ-UHFFFAOYSA-N	-1	2	379.344	0.008	20	30		GCEDLM
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1nc(C#N)c(-c2nn[nH]n2)[n-]1	ZINC000737488268	598259206	/nfs/dbraw/zinc/25/92/06/598259206.db2.gz	NAMXWYOMTKJXFZ-UHFFFAOYSA-N	-1	2	379.344	0.008	20	30		GCEDLM
N#CCN(CC(=O)[O-])C(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000833066215	601944190	/nfs/dbraw/zinc/94/41/90/601944190.db2.gz	QKGKTPYWROYCKW-UHFFFAOYSA-N	-1	2	380.407	0.994	20	30		GCEDLM
C#CCN1CCC[C@@H](NC(=O)c2ccc(-n3[nH]c(CC(=O)[O-])cc3=O)cc2)C1	ZINC001588476922	983513582	/nfs/dbraw/zinc/51/35/82/983513582.db2.gz	SDCBKDNFFJEWBK-OAHLLOKOSA-N	-1	2	382.420	0.620	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3C[C@@H](O)C[C@H](C(=O)[O-])C3)cc2[nH]c1=S	ZINC001588904747	984532525	/nfs/dbraw/zinc/53/25/25/984532525.db2.gz	AWJVYLNJUATBJX-RYUDHWBXSA-N	-1	2	389.433	0.779	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCO[C@H](C(=O)[O-])C3)cc2[nH]c1=S	ZINC000736118547	599991063	/nfs/dbraw/zinc/99/10/63/599991063.db2.gz	VTDIYDRHJUZPPZ-ZDUSSCGKSA-N	-1	2	375.406	0.797	20	30		GCEDLM
N#Cc1ccc(F)c(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]C(N)=O)cc2)c1	ZINC001190655909	1206041080	/nfs/dbraw/zinc/04/10/80/1206041080.db2.gz	QBSRUMMJMXDJNL-UHFFFAOYSA-N	-1	2	398.397	0.855	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3CCOC[C@@H]3C(=O)[O-])cc2[nH]c1=S	ZINC000823848562	978939207	/nfs/dbraw/zinc/93/92/07/978939207.db2.gz	YBZFUKCIRQMTDK-CYBMUJFWSA-N	-1	2	375.406	0.797	20	30		GCEDLM
C[C@@](O)(C[N-]C(=O)C(F)(F)C(=O)NC[C@@](C)(O)C(F)(F)F)C(F)(F)F	ZINC000865963556	641290184	/nfs/dbraw/zinc/29/01/84/641290184.db2.gz	SSLHBMIBNHIBAH-HTQZYQBOSA-N	-1	2	390.227	0.481	20	30		GCEDLM
Cc1[nH]c(=O)c(-c2nn[nH]n2)c(C)c1CCC(=O)[N-]S(=O)(=O)CCCC#N	ZINC000826233149	947684736	/nfs/dbraw/zinc/68/47/36/947684736.db2.gz	VVARISIJSGHKSU-UHFFFAOYSA-N	-1	2	393.429	0.267	20	30		GCEDLM
N#Cc1nc(NCC[NH+]2CCN(c3ccccc3)CC2)cnc1-c1nn[nH]n1	ZINC001571123698	952532493	/nfs/dbraw/zinc/53/24/93/952532493.db2.gz	UHOGVXCCRGPKAP-UHFFFAOYSA-N	-1	2	376.428	0.762	20	30		GCEDLM
C=CCn1c(=O)c2ccc(C(=O)N3C[C@H](O)C[C@@H](C(=O)[O-])C3)cc2[nH]c1=S	ZINC001588904748	984532334	/nfs/dbraw/zinc/53/23/34/984532334.db2.gz	AWJVYLNJUATBJX-VXGBXAGGSA-N	-1	2	389.433	0.779	20	30		GCEDLM
Cc1[nH]nc(S(=O)(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)c1C(=O)[O-]	ZINC000832991192	601338953	/nfs/dbraw/zinc/33/89/53/601338953.db2.gz	KYPPLDPOWLGNMX-UHFFFAOYSA-N	-1	2	387.381	0.729	20	30		GCEDLM
C=CCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)[nH]c(=S)n(CCCOC)c2=O	ZINC000772715791	1205417423	/nfs/dbraw/zinc/41/74/23/1205417423.db2.gz	SHKJUUICQHWCQW-UHFFFAOYSA-N	-1	2	397.478	0.967	20	30		GCEDLM