smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CC(=O)[O-])c1c(F)c(Oc2cccc(C3=[NH+]CCN3C)c2)nc(Oc2cc(C(N)=[NH2+])ccc2O)c1F	ZINC000001902827	551731545	/nfs/dbraw/zinc/73/15/45/551731545.db2.gz	NPNSVNGQJGRSNR-UHFFFAOYSA-N	1	2	526.500	3.147	10	0	in-man	KGAELO
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1	ZINC000004217406	561694518	/nfs/dbraw/zinc/69/45/18/561694518.db2.gz	UXIGZRQVLGFTOU-VQXQMPIVSA-N	1	2	630.852	3.096	10	0	world	KGAELO
CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1	ZINC000004217406	561694516	/nfs/dbraw/zinc/69/45/16/561694516.db2.gz	UXIGZRQVLGFTOU-VQXQMPIVSA-N	1	2	630.852	3.096	10	0	world	KGAELO
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)c21	ZINC000004734512	552474446	/nfs/dbraw/zinc/47/44/46/552474446.db2.gz	STHWSWXVKNQCHZ-UHFFFAOYSA-N	1	2	553.498	3.378	10	0		KGAELO
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCCC[NH+]3CCN(c4ccccc4F)CC3)c21	ZINC000004734574	552474707	/nfs/dbraw/zinc/47/47/07/552474707.db2.gz	QBJNRDSVJDDRSN-UHFFFAOYSA-N	1	2	565.509	3.378	10	0		KGAELO
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C[C@H]1C	ZINC000004759538	552476645	/nfs/dbraw/zinc/47/66/45/552476645.db2.gz	QZRMGBNLIPAWKN-QGZVFWFLSA-N	1	2	553.498	3.376	10	0		KGAELO
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCC[NH+]2CCN(c3ccccc3F)CC2)C[C@@H]1C	ZINC000004759541	552476674	/nfs/dbraw/zinc/47/66/74/552476674.db2.gz	QZRMGBNLIPAWKN-KRWDZBQOSA-N	1	2	553.498	3.376	10	0		KGAELO
Cc1ccc(Cn2c3nnc(CCC(=O)N4CCN(c5cccc[nH+]5)CC4)n3c3ccccc3c2=O)cc1	ZINC000009831407	553309422	/nfs/dbraw/zinc/30/94/22/553309422.db2.gz	VTBCTNCZCGWZSH-UHFFFAOYSA-N	1	2	507.598	3.077	10	0		KGAELO
O=C(C[N@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	ZINC000013804539	561731129	/nfs/dbraw/zinc/73/11/29/561731129.db2.gz	LGIFDRMRYOXUCN-RNJDCESWSA-N	1	2	522.646	3.031	10	0		KGAELO
O=C(C[N@@H+]1CC[C@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	ZINC000013804539	561731128	/nfs/dbraw/zinc/73/11/28/561731128.db2.gz	LGIFDRMRYOXUCN-RNJDCESWSA-N	1	2	522.646	3.031	10	0		KGAELO
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)c21	ZINC000020114089	553695400	/nfs/dbraw/zinc/69/54/00/553695400.db2.gz	WFCFYCFSHDJMFA-UHFFFAOYSA-N	1	2	504.450	3.255	10	0		KGAELO
CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)cc2)CC1	ZINC000020999726	553705444	/nfs/dbraw/zinc/70/54/44/553705444.db2.gz	NZZCXKOWMJCQNU-JOCHJYFZSA-N	1	2	509.651	3.494	10	0		KGAELO
CCOC(=O)N1CC[NH+](Cc2ccc(OC[C@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)cc2)CC1	ZINC000020999727	553705531	/nfs/dbraw/zinc/70/55/31/553705531.db2.gz	NZZCXKOWMJCQNU-QFIPXVFZSA-N	1	2	509.651	3.494	10	0		KGAELO
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CC[NH+](C)CC2)c(Cl)c1O	ZINC000022449850	553742437	/nfs/dbraw/zinc/74/24/37/553742437.db2.gz	IPSSXIMJJXSJQB-FQEVSTJZSA-N	1	2	524.445	3.229	10	0	in-vitro	KGAELO
COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1	ZINC000024633251	561762296	/nfs/dbraw/zinc/76/22/96/561762296.db2.gz	YAKTVYPBAYBXKS-UHFFFAOYSA-N	1	2	522.627	3.412	10	0		KGAELO
Cc1cc(C(=O)NCC[NH+]2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21	ZINC000026268853	561776890	/nfs/dbraw/zinc/77/68/90/561776890.db2.gz	OLURIASFBDWIAK-VBKFSLOCSA-N	1	2	525.972	3.204	10	0		KGAELO
O=C(C[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	ZINC000027101890	561839035	/nfs/dbraw/zinc/83/90/35/561839035.db2.gz	AIUQNVGODUWATC-IZLXSDGUSA-N	1	2	536.673	3.421	10	0		KGAELO
O=C(C[N@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	ZINC000027104090	561839599	/nfs/dbraw/zinc/83/95/99/561839599.db2.gz	LGIFDRMRYOXUCN-MVNQZMKCSA-N	1	2	522.646	3.031	10	0		KGAELO
O=C(C[N@@H+]1CC[C@@H](NS(=O)(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1	ZINC000027104090	561839598	/nfs/dbraw/zinc/83/95/98/561839598.db2.gz	LGIFDRMRYOXUCN-MVNQZMKCSA-N	1	2	522.646	3.031	10	0		KGAELO
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)C3)c21	ZINC000029749860	553852933	/nfs/dbraw/zinc/85/29/33/553852933.db2.gz	YHJDUWMPXVRUNM-JOCHJYFZSA-N	1	2	647.592	3.222	10	0		KGAELO
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CC[NH+](Cc5ccc6c(c5)OCO6)CC4)C3)c21	ZINC000029749863	553852769	/nfs/dbraw/zinc/85/27/69/553852769.db2.gz	YHJDUWMPXVRUNM-QFIPXVFZSA-N	1	2	647.592	3.222	10	0		KGAELO
COc1ccc(CC(=O)N2CCc3[nH+]c(N4CCN(c5ccc(C)cc5)CC4)nc(N(C)C)c3C2)cc1	ZINC000034756361	553999466	/nfs/dbraw/zinc/99/94/66/553999466.db2.gz	IWRCHAHXFNFNPW-UHFFFAOYSA-N	1	2	500.647	3.314	10	0		KGAELO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1	ZINC000038152196	554271990	/nfs/dbraw/zinc/27/19/90/554271990.db2.gz	ICNNHLXDRUUNLD-UHFFFAOYSA-N	1	2	528.016	3.422	10	0		KGAELO
CNc1nc(C)[nH+]c(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1	ZINC000043203967	562647022	/nfs/dbraw/zinc/64/70/22/562647022.db2.gz	PVTFEAGMCGMRRS-UHFFFAOYSA-N	1	2	503.323	3.416	10	0		KGAELO
CNc1nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)nc(C)[nH+]1	ZINC000043203967	562647021	/nfs/dbraw/zinc/64/70/21/562647021.db2.gz	PVTFEAGMCGMRRS-UHFFFAOYSA-N	1	2	503.323	3.416	10	0		KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000095626338	553706230	/nfs/dbraw/zinc/70/62/30/553706230.db2.gz	OZVBMTJYIDMWIL-PAHKZJEZSA-N	1	2	654.606	3.193	10	0	in-vitro	KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000095626338	553706229	/nfs/dbraw/zinc/70/62/29/553706229.db2.gz	OZVBMTJYIDMWIL-PAHKZJEZSA-N	1	2	654.606	3.193	10	0	in-vitro	KGAELO
C[C@H]1COCC[N@H+]1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1	ZINC000098208062	562805968	/nfs/dbraw/zinc/80/59/68/562805968.db2.gz	OJTJLEFGCNYTBQ-RBDMOPTHSA-N	1	2	533.638	3.118	10	0	in-vitro	KGAELO
C[C@H]1COCC[N@@H+]1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1	ZINC000098208062	562805967	/nfs/dbraw/zinc/80/59/67/562805967.db2.gz	OJTJLEFGCNYTBQ-RBDMOPTHSA-N	1	2	533.638	3.118	10	0	in-vitro	KGAELO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)N1CCN(c2cccc[nH+]2)CC1	ZINC000101038078	554566995	/nfs/dbraw/zinc/56/69/95/554566995.db2.gz	GJBNPCDDLNQQGO-UHFFFAOYSA-N	1	2	528.016	3.422	10	0		KGAELO
O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCCC[NH+]1CCN(c2ccccc2F)CC1	ZINC000101354809	554739546	/nfs/dbraw/zinc/73/95/46/554739546.db2.gz	WYIIAKOBMBHTLD-UHFFFAOYSA-N	1	2	621.573	3.380	10	0		KGAELO
O=C(c1cccc(Br)c1)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4Cl)CC3)cc(=O)[nH]2)CC1	ZINC000101744388	554834218	/nfs/dbraw/zinc/83/42/18/554834218.db2.gz	DVHUBDPKZVFZNC-UHFFFAOYSA-N	1	2	571.907	3.470	10	0		KGAELO
COc1ccc(CN2C(=O)c3cccc(N4CCC(C(=O)N5CCN(c6cccc[nH+]6)CC5)CC4)c3C2=O)c(OC)c1	ZINC000101971269	554858891	/nfs/dbraw/zinc/85/88/91/554858891.db2.gz	IBBVNNCSRSAZET-UHFFFAOYSA-N	1	2	569.662	3.460	10	0		KGAELO
C[NH+]1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1	ZINC000117117446	562829712	/nfs/dbraw/zinc/82/97/12/562829712.db2.gz	XWFQFKFKWKWIEW-UHFFFAOYSA-N	1	2	621.185	3.159	10	0		KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000208050736	571573488	/nfs/dbraw/zinc/57/34/88/571573488.db2.gz	OZVBMTJYIDMWIL-PITISJKFSA-N	1	2	654.606	3.193	10	0		KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000208050736	571573486	/nfs/dbraw/zinc/57/34/86/571573486.db2.gz	OZVBMTJYIDMWIL-PITISJKFSA-N	1	2	654.606	3.193	10	0		KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000252540205	572263089	/nfs/dbraw/zinc/26/30/89/572263089.db2.gz	OZVBMTJYIDMWIL-DHGHQGNKSA-N	1	2	654.606	3.193	10	0		KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000252540205	572263088	/nfs/dbraw/zinc/26/30/88/572263088.db2.gz	OZVBMTJYIDMWIL-DHGHQGNKSA-N	1	2	654.606	3.193	10	0		KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000252540206	572263084	/nfs/dbraw/zinc/26/30/84/572263084.db2.gz	OZVBMTJYIDMWIL-GPJVDFKCSA-N	1	2	654.606	3.193	10	0	in-vitro	KGAELO
CC(C)C[C@@H]1C(=O)N2CCC[C@@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000252540206	572263083	/nfs/dbraw/zinc/26/30/83/572263083.db2.gz	OZVBMTJYIDMWIL-GPJVDFKCSA-N	1	2	654.606	3.193	10	0	in-vitro	KGAELO