smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(C(=O)C(=NNc2ccccc2C(F)(F)F)C(N)=S)CC1	ZINC000025174070	523866913	/nfs/dbraw/zinc/86/69/13/523866913.db2.gz	GZQGPYBCDIFINP-MTJSOVHGSA-N	1	1	373.404	1.533	2	30		FDEFMO
NC(=[NH2+])Nc1ccc(NC(=O)Nc2ccc(NC3=NCCN3)cc2)cc1	ZINC000049793085	221028075	/nfs/dbraw/zinc/02/80/75/221028075.db2.gz	CGIHRBFYLRUIAR-UHFFFAOYSA-N	1	1	352.402	1.816	1	30		FDEFMO
CCCCCCCCOCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000066102968	205363935	/nfs/dbraw/zinc/36/39/35/205363935.db2.gz	ZDHLSZPFRBINKG-FCGDIQPGSA-N	1	1	361.523	1.293	1	30		FDEFMO
C=C(C)C[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)Cc1c[nH]nc1[C@@H]3O5	ZINC000036221172	204301066	/nfs/dbraw/zinc/30/10/66/204301066.db2.gz	XYNMWXGXZKKUFD-JWOSDPRPSA-N	1	1	365.433	1.981	1	30		FDEFMO
CNC(=N)NN=Cc1c2ccccc2c(C=NNC(=[NH2+])NC)c2ccccc12	ZINC000043919967	205104806	/nfs/dbraw/zinc/10/48/06/205104806.db2.gz	FEYWTFUTTKGNEU-KOZSXFMUSA-N	1	1	374.452	1.729	1	30		FDEFMO
CC(C)[N@@H+](CCO)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	ZINC000043073720	205099585	/nfs/dbraw/zinc/09/95/85/205099585.db2.gz	YUYHTINUBAXYJI-IBPDABBASA-N	1	1	355.822	1.808	1	30		FDEFMO
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000006010186	204233740	/nfs/dbraw/zinc/23/37/40/204233740.db2.gz	VWOIFQZBOVNOIX-VYFYDPQVSA-N	1	1	370.449	1.959	1	30		FDEFMO
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@@H](C2)[N@H+](C)CC[C@]314	ZINC000058562684	205277307	/nfs/dbraw/zinc/27/73/07/205277307.db2.gz	IGEDSEKZRDPCKN-OCHSZLMXSA-N	1	1	354.450	1.989	1	30		FDEFMO
C[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(Br)C=CC(=O)[C@@H]3O5	ZINC000040791248	205081938	/nfs/dbraw/zinc/08/19/38/205081938.db2.gz	ASBUHTWFSUGVJA-KKBVYLPWSA-N	1	1	362.223	1.924	1	30		FDEFMO
C[N@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(Br)C=CC(=O)[C@@H]3O5	ZINC000040791248	205081942	/nfs/dbraw/zinc/08/19/42/205081942.db2.gz	ASBUHTWFSUGVJA-KKBVYLPWSA-N	1	1	362.223	1.924	1	30		FDEFMO
O/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000169365365	206253839	/nfs/dbraw/zinc/25/38/39/206253839.db2.gz	VSMZDSHOLWUWRG-JHFOUGOKSA-N	1	1	356.422	1.787	1	30		FDEFMO
CO/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000006010187	207125258	/nfs/dbraw/zinc/12/52/58/207125258.db2.gz	VWOIFQZBOVNOIX-IISQMHHNSA-N	1	1	370.449	1.959	1	30		FDEFMO
O/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000146166416	209381609	/nfs/dbraw/zinc/38/16/09/209381609.db2.gz	VSMZDSHOLWUWRG-RRYPLURMSA-N	1	1	356.422	1.787	1	30		FDEFMO
NC(=[NH2+])NN=Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2n1CCS2	ZINC000096900942	209159988	/nfs/dbraw/zinc/15/99/88/209159988.db2.gz	XUTZDZMLDBGSDY-UBKPWBPPSA-N	1	1	365.806	1.825	1	30		FDEFMO
C[NH+]1CCN(C(=O)C(=NNc2cc(Cl)ccc2Cl)C(N)=S)CC1	ZINC000025174077	207887731	/nfs/dbraw/zinc/88/77/31/207887731.db2.gz	KDVJUOYFIZDCKW-UNOMPAQXSA-N	1	1	374.297	1.821	2	30		FDEFMO
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5	ZINC000169369082	222567397	/nfs/dbraw/zinc/56/73/97/222567397.db2.gz	VWOIFQZBOVNOIX-VIUXICBPSA-N	1	1	370.449	1.959	1	30		FDEFMO
CO[C@@]1(C#C[C@@](O)(c2ccccc2)C2CC[NH2+]CC2)CN2CCC1CC2	ZINC000028563250	210166638	/nfs/dbraw/zinc/16/66/38/210166638.db2.gz	OFDZVXVDBFZQTO-FCHUYYIVSA-N	1	1	354.494	1.988	1	30		FDEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(C)=O)[C@@H]3O5	ZINC000095555771	210085263	/nfs/dbraw/zinc/08/52/63/210085263.db2.gz	QBLACOWJHXDTQA-GQHLEUQBSA-N	1	1	370.449	1.237	1	30		FDEFMO
C=C[C@]1(CO)C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@H+]3C)[C@@H](O5)[C@@H]1O	ZINC000169289994	210175800	/nfs/dbraw/zinc/17/58/00/210175800.db2.gz	DMJBQGHBXFMVMS-QFQAIKEVSA-N	1	1	357.450	1.500	1	30		FDEFMO
NC(=[NH2+])c1ccc([O-])c(/C=N/CC/N=C/c2cc(C(N)=[NH2+])ccc2O)c1	ZINC000103530844	1026138252	/nfs/dbraw/zinc/13/82/52/1026138252.db2.gz	YUJGWDWOHQDFJV-WDBPGAOMSA-N	1	1	352.398	1.204	1	30	in-vitro	FDEFMO
C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@H+](C)CC[C@@H](OC1=O)C2=O	ZINC000017376044	220215228	/nfs/dbraw/zinc/21/52/28/220215228.db2.gz	HPDHKHMHQGCNPE-BBVWYNPTSA-N	1	1	365.426	1.010	1	30		FDEFMO
C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@H+](C)CC[C@@H](OC1=O)C2=O	ZINC000017376044	220215234	/nfs/dbraw/zinc/21/52/34/220215234.db2.gz	HPDHKHMHQGCNPE-BBVWYNPTSA-N	1	1	365.426	1.010	1	30		FDEFMO
COc1cc([C@@H](C)C#Cc2c(C)[nH+]c(N)nc2N)cc(N2CCOCC2)c1	ZINC000095591898	132304543	/nfs/dbraw/zinc/30/45/43/132304543.db2.gz	JQPNVLABZWBWEL-ZDUSSCGKSA-N	1	1	367.453	1.950	1	30		FDEFMO
C=C1CC[C@@H](/C=C\C)C(=O)O[C@@H]2CC[N@@H+]3CC=C(COC(=O)[C@]1(C)O)[C@H]23	ZINC000070450826	291034370	/nfs/dbraw/zinc/03/43/70/291034370.db2.gz	RUQAEVJQCWAAPZ-LKTAZKGJSA-N	1	1	361.438	1.749	1	30	biogenic,in-vitro	FDEFMO
COc1cc([C@H](C)C#Cc2c(C)[nH+]c(N)nc2N)cc(N2CCOCC2)c1	ZINC000095591897	132304393	/nfs/dbraw/zinc/30/43/93/132304393.db2.gz	JQPNVLABZWBWEL-CYBMUJFWSA-N	1	1	367.453	1.950	1	30		FDEFMO
COc1cc([C@H](C#Cc2c(C)[nH+]c(N)nc2N)OC)cc(OC)c1OC	ZINC000014968168	220136675	/nfs/dbraw/zinc/13/66/75/220136675.db2.gz	WGUCJULKGMTPOP-ZDUSSCGKSA-N	1	1	358.398	1.714	1	30		FDEFMO
CC(=NNC(=N)N)c1ccc(Oc2ccc(C(C)=NNC(N)=[NH2+])cc2)cc1	ZINC000066258509	221242687	/nfs/dbraw/zinc/24/26/87/221242687.db2.gz	IYZZCNSHNSLCKV-ASIDMNOUSA-N	1	1	366.429	1.893	1	30		FDEFMO
CC(C)(CNCc1ccc(C#N)cc1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000040937528	581094178	/nfs/dbraw/zinc/09/41/78/581094178.db2.gz	WLCVQLGNSSZBDV-IRXDYDNUSA-N	1	1	357.433	1.479	1	30		FDEFMO
C[NH+]1CCN(C(=O)C(=NNc2c(Cl)cccc2Cl)C(N)=S)CC1	ZINC000025175386	206335409	/nfs/dbraw/zinc/33/54/09/206335409.db2.gz	VHUHJQPGEORRPG-XDHOZWIPSA-N	1	1	374.297	1.821	2	30		FDEFMO
C[NH+]1CCN(C(=O)C(=NNc2ccc(Cl)cc2Cl)C(N)=S)CC1	ZINC000025174085	519042234	/nfs/dbraw/zinc/04/22/34/519042234.db2.gz	WIOVTKREGSTYJD-UNOMPAQXSA-N	1	1	374.297	1.821	2	30		FDEFMO
Cn1c2nc(N3CC[NH+](C)CC3)ncc2nc(-c2cccc(C#N)c2)c1=O	ZINC000004239045	536427232	/nfs/dbraw/zinc/42/72/32/536427232.db2.gz	SCXKRSQGJNJUCC-UHFFFAOYSA-N	1	1	361.409	1.014	1	30	aggregator	FDEFMO
C=C[C@@]12C[N@@H+](C)[C@H]3[C@@H]4CO[C@@H](C[C@@H]41)[C@]1(c4ccccc4N(OC)C1=O)[C@H]32	ZINC000095911594	291035325	/nfs/dbraw/zinc/03/53/25/291035325.db2.gz	SSSCMFCWHWCCEH-IGGSEFQYSA-N	1	1	352.434	1.984	1	30	biogenic,in-vitro	FDEFMO
CC(C)[N@@H+](CCO)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	ZINC000043073722	205099704	/nfs/dbraw/zinc/09/97/04/205099704.db2.gz	YUYHTINUBAXYJI-RILUTCLRSA-N	1	1	355.822	1.808	1	30		FDEFMO
Cc1cccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3C[NH2+]2)c1	ZINC000045372847	205121443	/nfs/dbraw/zinc/12/14/43/205121443.db2.gz	OBAGZECUBIHECE-KRWDZBQOSA-N	1	1	355.394	1.532	1	30		FDEFMO
O=C1C=C[C@@]2([N+](=O)[O-])[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000040442095	208255363	/nfs/dbraw/zinc/25/53/63/208255363.db2.gz	JXCTWWBMCITXIY-KCUHQSDYSA-N	1	1	368.389	1.586	1	30		FDEFMO
CCCCCCCCOCCCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000066066008	221239216	/nfs/dbraw/zinc/23/92/16/221239216.db2.gz	ZDHLSZPFRBINKG-INDMIFKZSA-N	1	1	361.523	1.293	1	30		FDEFMO
CO[C@]1(C#C[C@](O)(c2ccccc2)C2CC[NH2+]CC2)CN2CCC1CC2	ZINC000028563248	210165985	/nfs/dbraw/zinc/16/59/85/210165985.db2.gz	OFDZVXVDBFZQTO-YADHBBJMSA-N	1	1	354.494	1.988	1	30		FDEFMO
O=C(c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2)N1CC[NH2+]CC1	ZINC000102075116	222289396	/nfs/dbraw/zinc/28/93/96/222289396.db2.gz	GUHMOPLIDNNJEV-ZCXUNETKSA-N	1	1	374.400	1.704	1	30		FDEFMO
Cc1c(Cl)cccc1NN=C(C(N)=S)C(=O)N1CC[NH+](C)CC1	ZINC000025173164	519043024	/nfs/dbraw/zinc/04/30/24/519043024.db2.gz	IDFHCKYHQRVQAM-UYRXBGFRSA-N	1	1	353.879	1.476	2	30		FDEFMO
C=C1C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4C)[C@@H]2O6)OC1=O	ZINC000169295534	210175920	/nfs/dbraw/zinc/17/59/20/210175920.db2.gz	MVSABGMEQVNJCP-ATUYUNQRSA-N	1	1	369.417	1.418	1	30		FDEFMO
C=C1[C@@H](O)[C@]23CC[C@H]1[C@H](O)[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@@H+](CC)C[C@]4(C)CC[C@@H]2O	ZINC000095912793	291035323	/nfs/dbraw/zinc/03/53/23/291035323.db2.gz	DHFGSUNKOXDUNF-ORHDGNPGSA-N	1	1	359.510	1.792	1	30	biogenic,in-vitro	FDEFMO
C=C(C)C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c[nH]nc1[C@@H]3O5	ZINC000026721820	210162165	/nfs/dbraw/zinc/16/21/65/210162165.db2.gz	XYNMWXGXZKKUFD-PSOYPTMXSA-N	1	1	365.433	1.981	1	30		FDEFMO
CN1CC[NH+](CCn2cnc3c2nc(C#N)nc3NC2CCCCC2)CC1	ZINC000022932245	211370150	/nfs/dbraw/zinc/37/01/50/211370150.db2.gz	OGODDSLNRULSMM-UHFFFAOYSA-N	1	1	368.489	1.690	1	30	in-vivo	FDEFMO
C[NH+]1CCN(C(=O)C(=NNc2cccc(Cl)c2Cl)C(N)=S)CC1	ZINC000025175394	519043054	/nfs/dbraw/zinc/04/30/54/519043054.db2.gz	XUZUUTKFPMPSAB-XDHOZWIPSA-N	1	1	374.297	1.821	2	30		FDEFMO
O=C(CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NO	ZINC000049942611	221028787	/nfs/dbraw/zinc/02/87/87/221028787.db2.gz	HCROXQLTPVBTKP-UHFFFAOYSA-N	1	1	353.422	1.816	1	30		FDEFMO