smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@@H+]3[C@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@@]132	ZINC000257542540	560041840	/nfs/dbraw/zinc/04/18/40/560041840.db2.gz	SKYPPFSYUDCEQR-JXGCQWDWSA-N	1	0	415.486	2.440	40	30	biogenic,in-vitro	HEEBRO
C#CCOc1ccc(C(=O)N[C@@H]2C[N@H+](Cc3cccc(OC)c3)CCC[C@H]2O)cc1	ZINC000015672084	560230317	/nfs/dbraw/zinc/23/03/17/560230317.db2.gz	KMXFURHJWWTNHS-DHIUTWEWSA-N	1	0	408.498	2.463	40	30	biogenic,in-vitro	HEEBRO
C=CCN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000100118963	569012001	/nfs/dbraw/zinc/01/20/01/569012001.db2.gz	GSOBDHZUUAHYTL-ODSAXCBOSA-N	1	0	401.466	2.208	40	30		HEEBRO
COC[C@H](O)C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1	ZINC000020051568	569060178	/nfs/dbraw/zinc/06/01/78/569060178.db2.gz	QBVMJQXDGPVMMA-QGZVFWFLSA-N	1	0	419.529	2.367	40	30		HEEBRO
C#CCOc1cccc(C[N@H+]2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)c1	ZINC000019594864	569018168	/nfs/dbraw/zinc/01/81/68/569018168.db2.gz	ZKBSUJATMYXJFI-XTQVGHSUSA-N	1	0	409.486	2.235	40	30		HEEBRO
S=C(N/N=C\c1cccc(I)c1)N[C@H]1C[NH+]2CCC1CC2	ZINC000035251730	526382089	/nfs/dbraw/zinc/38/20/89/526382089.db2.gz	QULKJIHFOQCTDU-DUPVFGOHSA-N	1	0	414.316	2.183	40	30		HEEBRO
C=CCN(Cc1ccc(C(=O)NCC[NH+](C)C)cc1)S(=O)(=O)c1ccccc1	ZINC000224473256	559239248	/nfs/dbraw/zinc/23/92/48/559239248.db2.gz	QXNWWGCYTLTZDX-UHFFFAOYSA-N	1	0	401.532	2.355	40	30		HEEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ncccn2)CC1	ZINC000061999358	568711409	/nfs/dbraw/zinc/71/14/09/568711409.db2.gz	BUWIFPKVTZBSPO-SYNBWIPHSA-N	1	0	412.534	2.126	40	30		HEEBRO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@@H+]3[C@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@]132	ZINC000086024352	560066020	/nfs/dbraw/zinc/06/60/20/560066020.db2.gz	SKYPPFSYUDCEQR-ONUQNYFLSA-N	1	0	415.486	2.440	40	30	biogenic,in-vitro	HEEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(c2ncccn2)CC1	ZINC000061999355	568711273	/nfs/dbraw/zinc/71/12/73/568711273.db2.gz	BUWIFPKVTZBSPO-VMOSYGLWSA-N	1	0	412.534	2.126	40	30		HEEBRO
N#Cc1cc(F)ccc1C[N@@H+]1CCC[C@]12CCCN(C(=O)CN1CCOCC1)CC2	ZINC000585100827	568742230	/nfs/dbraw/zinc/74/22/30/568742230.db2.gz	YCZDAQWBUCJMJR-QHCPKHFHSA-N	1	0	414.525	2.377	40	30		HEEBRO
N#Cc1cc(S(=O)(=O)N2CCO[C@@]3(CCCC[C@H]3[NH+]3CCCC3)C2)ccc1F	ZINC000306135554	569386085	/nfs/dbraw/zinc/38/60/85/569386085.db2.gz	OURIXVKILVSDIA-UXHICEINSA-N	1	0	407.511	2.495	40	30		HEEBRO
C[NH+](C)CCNC(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1	ZINC000585293536	559125999	/nfs/dbraw/zinc/12/59/99/559125999.db2.gz	IOKOPOKRRPWKSC-UHFFFAOYSA-N	1	0	413.551	2.276	40	30		HEEBRO
C=CCN1c2ccccc2[C@@]2([NH2+][C@@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000015276055	518877544	/nfs/dbraw/zinc/87/75/44/518877544.db2.gz	GSOBDHZUUAHYTL-XBVRUNOSSA-N	1	0	401.466	2.208	40	30		HEEBRO
CC(=O)Nc1ccc(NC(=O)C[C@@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607439	519723169	/nfs/dbraw/zinc/72/31/69/519723169.db2.gz	XMAKCRCWHFNLIY-KRWDZBQOSA-N	1	0	421.461	2.213	40	30		HEEBRO
C=CCC(O)(CC=C)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@@H+](C(C)C)CC1	ZINC000057762035	568496909	/nfs/dbraw/zinc/49/69/09/568496909.db2.gz	IQGSNSDUFIUDAI-UHFFFAOYSA-N	1	0	424.545	2.276	40	30		HEEBRO
CCCCCCCCCCCCCC[N+](C)(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000101011804	717144225	/nfs/dbraw/zinc/14/42/25/717144225.db2.gz	BYUDUTQFDNJUSW-DXBBTUNJSA-N	1	0	406.628	2.200	40	30		HEEBRO
CC(=O)c1ccc(NC(=O)C[C@@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607443	518364090	/nfs/dbraw/zinc/36/40/90/518364090.db2.gz	RQUZGOPJIZGBJZ-KRWDZBQOSA-N	1	0	406.446	2.457	40	30		HEEBRO
CCOC(=O)C[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000005373558	557648310	/nfs/dbraw/zinc/64/83/10/557648310.db2.gz	IAGRKTUXHGCZJR-BNQIGYHWSA-N	1	0	421.517	2.170	40	30		HEEBRO
CC(=O)c1ccc(NC(=O)C[C@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607445	518363747	/nfs/dbraw/zinc/36/37/47/518363747.db2.gz	RQUZGOPJIZGBJZ-QGZVFWFLSA-N	1	0	406.446	2.457	40	30		HEEBRO
N#Cc1cc(S(=O)(=O)N2CCO[C@]3(CCCC[C@@H]3[NH+]3CCCC3)C2)ccc1F	ZINC000306135555	569386245	/nfs/dbraw/zinc/38/62/45/569386245.db2.gz	OURIXVKILVSDIA-VQTJNVASSA-N	1	0	407.511	2.495	40	30		HEEBRO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]132	ZINC000031495133	522648687	/nfs/dbraw/zinc/64/86/87/522648687.db2.gz	SKYPPFSYUDCEQR-NMXNWEJOSA-N	1	0	415.486	2.440	40	30	biogenic,in-vitro	HEEBRO
C/C(=N\[NH+]=C(N)N)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841628	558753001	/nfs/dbraw/zinc/75/30/01/558753001.db2.gz	BTUNDGVYJMCZIF-SIMNUJOZSA-N	1	0	421.501	2.458	40	30		HEEBRO
N#Cc1cc(F)ccc1C[N@@H+]1CCC[C@@]12CCCN(C(=O)CN1CCOCC1)CC2	ZINC000585100826	568742215	/nfs/dbraw/zinc/74/22/15/568742215.db2.gz	YCZDAQWBUCJMJR-HSZRJFAPSA-N	1	0	414.525	2.377	40	30		HEEBRO
S=C(N/N=C/c1cccc(I)c1)N[C@@H]1C[NH+]2CCC1CC2	ZINC000001657165	557279057	/nfs/dbraw/zinc/27/90/57/557279057.db2.gz	QULKJIHFOQCTDU-IREQLNLFSA-N	1	0	414.316	2.183	40	30		HEEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3cn(C)nc3C(F)F)CCC[C@]2(C(=O)OCC)C1	ZINC000585108038	559029896	/nfs/dbraw/zinc/02/98/96/559029896.db2.gz	GCAJMPWJBQZKCK-VLIAUNLRSA-N	1	0	410.465	2.261	40	30		HEEBRO
CCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000101011799	717144091	/nfs/dbraw/zinc/14/40/91/717144091.db2.gz	BYUDUTQFDNJUSW-YUMYIRISSA-N	1	0	406.628	2.200	40	30		HEEBRO
N#Cc1cc(C[N@@H+]2CC[C@@]3(C2)COCc2cnc(N4CCCC4=O)nc23)ccc1F	ZINC000247646417	559089600	/nfs/dbraw/zinc/08/96/00/559089600.db2.gz	KIMRHZKWGSFPMB-JOCHJYFZSA-N	1	0	407.449	2.288	40	30		HEEBRO
N#Cc1cc(S(=O)(=O)N2CCO[C@]3(CCCC[C@H]3[NH+]3CCCC3)C2)ccc1F	ZINC000306135556	569386235	/nfs/dbraw/zinc/38/62/35/569386235.db2.gz	OURIXVKILVSDIA-WOJBJXKFSA-N	1	0	407.511	2.495	40	30		HEEBRO
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2C(=O)NC2CCCCC2)cc1	ZINC000015676162	291211377	/nfs/dbraw/zinc/21/13/77/291211377.db2.gz	YOCXXKCIRXQNSB-FQEVSTJZSA-N	1	0	406.490	2.367	40	30	biogenic,in-vitro	HEEBRO
CC(=O)Nc1ccc(NC(=O)C[C@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607441	519723054	/nfs/dbraw/zinc/72/30/54/519723054.db2.gz	XMAKCRCWHFNLIY-QGZVFWFLSA-N	1	0	421.461	2.213	40	30		HEEBRO
COc1ccc2c(c1O)[C@]13CC[N@@H+](C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c2c(O)ccc1O	ZINC000004962184	557617467	/nfs/dbraw/zinc/61/74/67/557617467.db2.gz	GBGWHBWKYRGXRK-CTMCQALVSA-N	1	0	405.450	2.484	40	30		HEEBRO
C=CCc1cc(C[NH+]2CCC(O)(c3cnc(OC)nc3OC)CC2)cc(OC)c1O	ZINC000057743808	568495596	/nfs/dbraw/zinc/49/55/96/568495596.db2.gz	VQGMMPTYRUFWTK-UHFFFAOYSA-N	1	0	415.490	2.420	40	30		HEEBRO
COC[C@@H](O)C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1	ZINC000020051565	568586693	/nfs/dbraw/zinc/58/66/93/568586693.db2.gz	QBVMJQXDGPVMMA-KRWDZBQOSA-N	1	0	419.529	2.367	40	30		HEEBRO
CCCCCCCCCCCCCC[N+](C)(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000101011806	717144068	/nfs/dbraw/zinc/14/40/68/717144068.db2.gz	BYUDUTQFDNJUSW-GXRSIYKFSA-N	1	0	406.628	2.200	40	30		HEEBRO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@]132	ZINC000031495131	291205999	/nfs/dbraw/zinc/20/59/99/291205999.db2.gz	SKYPPFSYUDCEQR-IGDIMQITSA-N	1	0	415.486	2.440	40	30	biogenic,in-vitro	HEEBRO
S=C(N/N=C\c1cccc(I)c1)N[C@@H]1C[NH+]2CCC1CC2	ZINC000035251727	526382311	/nfs/dbraw/zinc/38/23/11/526382311.db2.gz	QULKJIHFOQCTDU-KDVQLTRESA-N	1	0	414.316	2.183	40	30		HEEBRO
S=C(N/N=C/c1cccc(I)c1)N[C@H]1C[NH+]2CCC1CC2	ZINC000001657163	557279216	/nfs/dbraw/zinc/27/92/16/557279216.db2.gz	QULKJIHFOQCTDU-VEJKBTLKSA-N	1	0	414.316	2.183	40	30		HEEBRO
N#Cc1cc(C[N@@H+]2CC[C@]3(C2)COCc2cnc(N4CCCC4=O)nc23)ccc1F	ZINC000247646422	559089585	/nfs/dbraw/zinc/08/95/85/559089585.db2.gz	KIMRHZKWGSFPMB-QFIPXVFZSA-N	1	0	407.449	2.288	40	30		HEEBRO
COc1cc(Nc2cnc(C#N)c(O[C@@H](C)C[NH+](C)C)n2)ncc1-c1cnn(C)c1	ZINC000209540368	571314471	/nfs/dbraw/zinc/31/44/71/571314471.db2.gz	IENLGMOXAQMNEH-ZDUSSCGKSA-N	1	0	408.466	2.225	40	30		HEEBRO
C[O+]=NN(O)CC(=O)N1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	ZINC000100223261	557295183	/nfs/dbraw/zinc/29/51/83/557295183.db2.gz	FYDYGSXOWXQKFZ-UZYVYHOESA-N	1	0	410.839	2.363	40	30		HEEBRO
C=CCOc1c(Br)cc(C[NH2+]CCSc2nnnn2C)cc1OC	ZINC000016363641	569005322	/nfs/dbraw/zinc/00/53/22/569005322.db2.gz	SXPGCQKOGDJFQG-UHFFFAOYSA-N	1	0	414.329	2.428	40	30		HEEBRO
N#Cc1cc(S(=O)(=O)N2CCO[C@@]3(CCCC[C@@H]3[NH+]3CCCC3)C2)ccc1F	ZINC000306135553	569386272	/nfs/dbraw/zinc/38/62/72/569386272.db2.gz	OURIXVKILVSDIA-PMACEKPBSA-N	1	0	407.511	2.495	40	30		HEEBRO