smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@@H]2C1	ZINC000049946950	523993749	/nfs/dbraw/zinc/99/37/49/523993749.db2.gz	MPFKWZDOHQBWFL-UKBYSZAZSA-N	0	3	441.531	4.418	40	30		IIEBHN
CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@@H]2C1	ZINC000111069195	556720899	/nfs/dbraw/zinc/72/08/99/556720899.db2.gz	MPFKWZDOHQBWFL-KOQLKACHSA-N	0	3	441.531	4.418	40	30		IIEBHN
Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1	ZINC000019117086	568853572	/nfs/dbraw/zinc/85/35/72/568853572.db2.gz	VFVPUVJHZZKDQR-IBGZPJMESA-N	0	3	442.485	4.168	40	30		IIEBHN
C=CCc1cc(C[NH+]2CCC(c3cc(=O)[n-]c(-c4cccnc4)n3)CC2)cc(OCC)c1O	ZINC000057760513	519129183	/nfs/dbraw/zinc/12/91/83/519129183.db2.gz	XNHFITXVUFRKFS-UHFFFAOYSA-N	0	3	446.551	4.044	40	30		IIEBHN
COc1cccc(C(C#N)c2nc(CC(C)C)nc3c2nnn3Cc2ccccc2)c1OC	ZINC000013564014	526246100	/nfs/dbraw/zinc/24/61/00/526246100.db2.gz	JXVJWASBYFHYQS-LJQANCHMSA-N	0	3	442.523	4.141	40	30		IIEBHN
C=CCn1ncc(CN2CCC[C@@H](c3nc(N4CCCC4)ncc3-c3cc(C)no3)C2)c1C	ZINC000019122260	568853564	/nfs/dbraw/zinc/85/35/64/568853564.db2.gz	OEVMPLWURYKYDV-HXUWFJFHSA-N	0	3	447.587	4.111	40	30		IIEBHN
CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	ZINC000101190495	556757952	/nfs/dbraw/zinc/75/79/52/556757952.db2.gz	WNFITYMNYKCNAY-HJOGWXRNSA-N	0	3	439.471	4.008	40	30		IIEBHN
CN1CCC(c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000409030688	556926979	/nfs/dbraw/zinc/92/69/79/556926979.db2.gz	DZALTTKGLIWWNM-OPVMPGTRSA-N	0	3	430.324	4.118	40	30		IIEBHN
Cc1cc(-c2nccs2)nc(C2CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)n1	ZINC000019118667	568853535	/nfs/dbraw/zinc/85/35/35/568853535.db2.gz	GAUUQDWWWSRPJE-UHFFFAOYSA-N	0	3	432.593	4.411	40	30		IIEBHN
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccccn2)CC1	ZINC000072345264	518883105	/nfs/dbraw/zinc/88/31/05/518883105.db2.gz	MBNVPXYTLWFOGL-UHFFFAOYSA-N	0	3	426.564	4.271	40	30		IIEBHN
O=S(=O)(O[C@]12CCCC[C@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1	ZINC000005734887	556064300	/nfs/dbraw/zinc/06/43/00/556064300.db2.gz	YZGDDDCSUZZKDE-WDYCEAGBSA-N	0	3	428.392	4.342	40	30		IIEBHN
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccncc1	ZINC000409285428	557049404	/nfs/dbraw/zinc/04/94/04/557049404.db2.gz	WSCLATWXUYPKMQ-UHFFFAOYSA-N	0	3	436.313	4.152	40	30		IIEBHN
C=CCOc1c(C[NH+]2CCC(c3cc(=O)[n-]c(-c4ccncc4)n3)CC2)cccc1OC	ZINC000072392737	568783401	/nfs/dbraw/zinc/78/34/01/568783401.db2.gz	KKKJTTOLOKKWHN-UHFFFAOYSA-N	0	3	432.524	4.197	40	30		IIEBHN
CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	ZINC000002453669	569305002	/nfs/dbraw/zinc/30/50/02/569305002.db2.gz	WNFITYMNYKCNAY-SMIHKQSGSA-N	0	3	439.471	4.008	40	30		IIEBHN
CCC1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O	ZINC000016754796	556638992	/nfs/dbraw/zinc/63/89/92/556638992.db2.gz	SIQKMLGFHQNHEH-QFPXGYFVSA-N	0	3	439.356	4.052	40	30		IIEBHN
CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@@H](/N=C/c3ccccc3O)[C@H]2C1	ZINC000253495654	556698076	/nfs/dbraw/zinc/69/80/76/556698076.db2.gz	MPFKWZDOHQBWFL-RBKCJFNHSA-N	0	3	441.531	4.418	40	30		IIEBHN
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](OC(=O)[C@H](O)c1ccccc1)c1ccnc2ccccc21	ZINC000004707188	568804233	/nfs/dbraw/zinc/80/42/33/568804233.db2.gz	NHZRPCYNACMXEG-GPTAENCGSA-N	0	3	428.532	4.449	40	30		IIEBHN
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccnc2)C1	ZINC000019015890	568852823	/nfs/dbraw/zinc/85/28/23/568852823.db2.gz	OTMNATPPHJVSHX-MHZLTWQESA-N	0	3	426.564	4.271	40	30		IIEBHN
Cn1cc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c2ccccc21	ZINC000585294749	569585062	/nfs/dbraw/zinc/58/50/62/569585062.db2.gz	JDELIUNGQAAISM-UHFFFAOYSA-N	0	3	428.565	5.025	40	30		IIEBHN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-]	ZINC000016678157	556622876	/nfs/dbraw/zinc/62/28/76/556622876.db2.gz	ZLABZBXYWJEJNO-OAQYLSRUSA-N	0	3	448.475	4.133	40	30		IIEBHN
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccn2)C1	ZINC000072391187	518931358	/nfs/dbraw/zinc/93/13/58/518931358.db2.gz	MBKUEJPRSNLYSM-MHZLTWQESA-N	0	3	426.564	4.271	40	30		IIEBHN
O=S(=O)(O[C@@]12CCCC[C@@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1	ZINC000005734880	556064307	/nfs/dbraw/zinc/06/43/07/556064307.db2.gz	YZGDDDCSUZZKDE-SZVBFZGTSA-N	0	3	428.392	4.342	40	30		IIEBHN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	ZINC000409119381	556960833	/nfs/dbraw/zinc/96/08/33/556960833.db2.gz	SDPHVVKGKLSYMU-UHFFFAOYSA-N	0	3	425.532	4.413	40	30		IIEBHN
Cc1cc2c(cc1CN1CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC1)OCO2	ZINC000585295437	568633145	/nfs/dbraw/zinc/63/31/45/568633145.db2.gz	ZHMVQMHUBJFVNQ-UHFFFAOYSA-N	0	3	442.523	4.212	40	30		IIEBHN
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccnc2)C1	ZINC000019015888	568852955	/nfs/dbraw/zinc/85/29/55/568852955.db2.gz	OTMNATPPHJVSHX-HHHXNRCGSA-N	0	3	426.564	4.271	40	30		IIEBHN
C=CCn1ncc(CN2CCC[C@H](c3nc(N4CCCC4)ncc3-c3cc(C)no3)C2)c1C	ZINC000019122264	568853677	/nfs/dbraw/zinc/85/36/77/568853677.db2.gz	OEVMPLWURYKYDV-FQEVSTJZSA-N	0	3	447.587	4.111	40	30		IIEBHN
Cc1sc2ccccc2c1CN1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000251978470	569287819	/nfs/dbraw/zinc/28/78/19/569287819.db2.gz	FHFPWQJBTSIQFW-CJFMBICVSA-N	0	3	448.592	4.339	40	30		IIEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702960	556107203	/nfs/dbraw/zinc/10/72/03/556107203.db2.gz	WSSORUAHHJYBJZ-SFHVURJKSA-N	0	3	430.482	4.050	40	30		IIEBHN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1ccccc1[N+](=O)[O-]	ZINC000016678158	556622879	/nfs/dbraw/zinc/62/28/79/556622879.db2.gz	ZLABZBXYWJEJNO-NRFANRHFSA-N	0	3	448.475	4.133	40	30		IIEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2cnn(C)c2)CC1	ZINC000257201060	556700924	/nfs/dbraw/zinc/70/09/24/556700924.db2.gz	AGAKZLGEHZJUFE-UHFFFAOYSA-N	0	3	428.580	4.214	40	30		IIEBHN
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2ccccn2)C1	ZINC000072391188	518922632	/nfs/dbraw/zinc/92/26/32/518922632.db2.gz	MBKUEJPRSNLYSM-HHHXNRCGSA-N	0	3	426.564	4.271	40	30		IIEBHN
N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000017750286	569265133	/nfs/dbraw/zinc/26/51/33/569265133.db2.gz	KYALBPLGYULVJR-BHIFYINESA-N	0	3	429.863	4.263	40	30		IIEBHN
COc1ccc2c(c1)[n-]c(C(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)c(C)[n+]2=O	ZINC000005487382	556056080	/nfs/dbraw/zinc/05/60/80/556056080.db2.gz	YKVDURNTBBRXRQ-GHVJWSGMSA-N	0	3	440.455	4.312	40	30		IIEBHN
O=S(=O)(O[C@@]12CCCC[C@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1	ZINC000005734885	556064280	/nfs/dbraw/zinc/06/42/80/556064280.db2.gz	YZGDDDCSUZZKDE-KVSKMBFKSA-N	0	3	428.392	4.342	40	30		IIEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(Cc2ccccn2)CC1	ZINC000072345247	518882216	/nfs/dbraw/zinc/88/22/16/518882216.db2.gz	CVNHWWWGSWHNJQ-UHFFFAOYSA-N	0	3	426.564	4.271	40	30		IIEBHN
CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	ZINC000101190501	556757914	/nfs/dbraw/zinc/75/79/14/556757914.db2.gz	WNFITYMNYKCNAY-VXNXHJTFSA-N	0	3	439.471	4.008	40	30		IIEBHN
C=CCc1cc(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OCC)c1O	ZINC000057760535	519129242	/nfs/dbraw/zinc/12/92/42/519129242.db2.gz	LUWQUQOKXJRIJF-NRFANRHFSA-N	0	3	446.551	4.044	40	30		IIEBHN
C=CCc1cc(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OCC)c1O	ZINC000057760535	519129248	/nfs/dbraw/zinc/12/92/48/519129248.db2.gz	LUWQUQOKXJRIJF-NRFANRHFSA-N	0	3	446.551	4.044	40	30		IIEBHN
COc1cccc(C(C#N)c2nc(CC(C)C)nc3c2nnn3Cc2ccccc2)c1OC	ZINC000013564016	524138963	/nfs/dbraw/zinc/13/89/63/524138963.db2.gz	JXVJWASBYFHYQS-IBGZPJMESA-N	0	3	442.523	4.141	40	30		IIEBHN
O=S(=O)(O[C@]12CCCC[C@@H]1CN1CCCC[C@@H]1C2)c1ccc(Br)cc1	ZINC000005734883	556064201	/nfs/dbraw/zinc/06/42/01/556064201.db2.gz	YZGDDDCSUZZKDE-SUMDDJOVSA-N	0	3	428.392	4.342	40	30		IIEBHN
O=C1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000017313408	556675331	/nfs/dbraw/zinc/67/53/31/556675331.db2.gz	YNSAYQQRWYZWMG-HLQTZPMBSA-N	0	3	434.452	4.045	40	30		IIEBHN
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2ccccc2F)C1	ZINC000019015874	568853328	/nfs/dbraw/zinc/85/33/28/568853328.db2.gz	QKYAORIAZZYVBT-HHHXNRCGSA-N	0	3	444.554	4.410	40	30		IIEBHN
C=CCc1cc(C[NH+]2CCC(c3cc(=O)[n-]c(-c4cccnc4)n3)CC2)cc(OC)c1OC	ZINC000072392806	568783416	/nfs/dbraw/zinc/78/34/16/568783416.db2.gz	RHMOCIQZNBUKPQ-UHFFFAOYSA-N	0	3	446.551	4.370	40	30		IIEBHN
C#CCOc1ccc(CN2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)cc1OC	ZINC000012154643	568821577	/nfs/dbraw/zinc/82/15/77/568821577.db2.gz	SVLRCLQOGCGTMY-UHFFFAOYSA-N	0	3	447.583	4.009	40	30		IIEBHN
CCN(CC)CCOC(=O)c1ccc(/N=C2\C(=O)Nc3ccc(Br)cc32)cc1	ZINC000002573101	569409894	/nfs/dbraw/zinc/40/98/94/569409894.db2.gz	JMDHZEGTCLCAMJ-UHFFFAOYSA-N	0	3	444.329	4.021	40	30		IIEBHN
Cc1ccc(SCc2cc(=O)[nH]c(NC(=N)Nc3ccccc3C(F)(F)F)n2)cc1	ZINC000013634101	556540210	/nfs/dbraw/zinc/54/02/10/556540210.db2.gz	CXOHENCTKHQBTD-UHFFFAOYSA-N	0	3	433.459	4.448	40	30		IIEBHN
Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(CCOCc3ccccc3)CC2)n1	ZINC000585295135	568632678	/nfs/dbraw/zinc/63/26/78/568632678.db2.gz	MUUSJNVXLWFIJI-UHFFFAOYSA-N	0	3	428.540	4.192	40	30		IIEBHN
C=CCOc1c(Br)cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000016195400	557470865	/nfs/dbraw/zinc/47/08/65/557470865.db2.gz	VNXQLJABBGROEN-UHFFFAOYSA-N	0	3	436.306	4.132	40	30		IIEBHN
C=CCOc1c(Cl)cc(CNCCCSc2nnnn2-c2ccccc2)cc1OC	ZINC000022108403	519004120	/nfs/dbraw/zinc/00/41/20/519004120.db2.gz	PFSPYTRPTBIRHH-UHFFFAOYSA-N	0	3	445.976	4.161	40	30		IIEBHN
CC(=O)c1ccc(N2N=C(C)C(=Cc3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)cc1	ZINC000016249435	568874875	/nfs/dbraw/zinc/87/48/75/568874875.db2.gz	CTVKDALECRWCES-UDWIEESQSA-N	0	3	449.470	4.382	40	30		IIEBHN
O=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1	ZINC000061965928	527099421	/nfs/dbraw/zinc/09/94/21/527099421.db2.gz	YNSAYQQRWYZWMG-UQQIOGDDSA-N	0	3	434.452	4.045	40	30		IIEBHN
CCC1S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(c2ccccc2)C1=O	ZINC000008834230	556225421	/nfs/dbraw/zinc/22/54/21/556225421.db2.gz	SIQKMLGFHQNHEH-UHHPSXQGSA-N	0	3	439.356	4.052	40	30		IIEBHN
O=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000061965926	527099310	/nfs/dbraw/zinc/09/93/10/527099310.db2.gz	YNSAYQQRWYZWMG-JWRUUXOFSA-N	0	3	434.452	4.045	40	30		IIEBHN
N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)C3ON2c2ccccc2)cc1	ZINC000017782594	569265355	/nfs/dbraw/zinc/26/53/55/569265355.db2.gz	CDNPVAMMBPNUFP-BHIFYINESA-N	0	3	429.863	4.263	40	30		IIEBHN
C=CCc1cc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OCC)c1O	ZINC000057760539	519129786	/nfs/dbraw/zinc/12/97/86/519129786.db2.gz	LUWQUQOKXJRIJF-OAQYLSRUSA-N	0	3	446.551	4.044	40	30		IIEBHN
C=CCc1cc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4cccnc4)n3)C2)cc(OCC)c1O	ZINC000057760539	519129791	/nfs/dbraw/zinc/12/97/91/519129791.db2.gz	LUWQUQOKXJRIJF-OAQYLSRUSA-N	0	3	446.551	4.044	40	30		IIEBHN
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(Cc2ccncc2)CC1	ZINC000257324160	568922139	/nfs/dbraw/zinc/92/21/39/568922139.db2.gz	WNLVYOFGWUCAFM-UHFFFAOYSA-N	0	3	426.564	4.271	40	30		IIEBHN
Cn1cc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c2ccccc21	ZINC000585295412	569585026	/nfs/dbraw/zinc/58/50/26/569585026.db2.gz	YMRIUKIRSLGTAL-QGZVFWFLSA-N	0	3	428.565	5.025	40	30		IIEBHN
COc1ccc2c(c1)[n-]c(C(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)c(C)[n+]2=O	ZINC000104236664	525550927	/nfs/dbraw/zinc/55/09/27/525550927.db2.gz	YKVDURNTBBRXRQ-FCQUAONHSA-N	0	3	440.455	4.312	40	30		IIEBHN
O=C1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C\c1ccc([N+](=O)[O-])o1	ZINC000061965924	527100550	/nfs/dbraw/zinc/10/05/50/527100550.db2.gz	YNSAYQQRWYZWMG-FKYOTISTSA-N	0	3	434.452	4.045	40	30		IIEBHN
Cn1cc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c2ccccc21	ZINC000585295411	569585052	/nfs/dbraw/zinc/58/50/52/569585052.db2.gz	YMRIUKIRSLGTAL-KRWDZBQOSA-N	0	3	428.565	5.025	40	30		IIEBHN
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccccc1[N+](=O)[O-]	ZINC000408702958	556107122	/nfs/dbraw/zinc/10/71/22/556107122.db2.gz	WSSORUAHHJYBJZ-GOSISDBHSA-N	0	3	430.482	4.050	40	30		IIEBHN
Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1	ZINC000019117083	568853511	/nfs/dbraw/zinc/85/35/11/568853511.db2.gz	VFVPUVJHZZKDQR-LJQANCHMSA-N	0	3	442.485	4.168	40	30		IIEBHN
CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	ZINC000013788360	556736883	/nfs/dbraw/zinc/73/68/83/556736883.db2.gz	WNFITYMNYKCNAY-SGNDLWITSA-N	0	3	439.471	4.008	40	30		IIEBHN
CN1CC[C@]2(/N=C/c3ccccc3O)Oc3ccccc3[C@H](/N=C/c3ccccc3O)[C@H]2C1	ZINC000253495653	556697997	/nfs/dbraw/zinc/69/79/97/556697997.db2.gz	MPFKWZDOHQBWFL-QGPBITLVSA-N	0	3	441.531	4.418	40	30		IIEBHN
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2ccccn2)C1	ZINC000019015878	568852977	/nfs/dbraw/zinc/85/29/77/568852977.db2.gz	YTEQPBAPSFCRKD-MHZLTWQESA-N	0	3	426.564	4.271	40	30		IIEBHN
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2ccncc2)CC1	ZINC000257203928	568921909	/nfs/dbraw/zinc/92/19/09/568921909.db2.gz	ASFQDUQJWBXCEI-UHFFFAOYSA-N	0	3	426.564	4.271	40	30		IIEBHN