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+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N(C)Cc1ccc(Br)cc1	ZINC000262749610	531129056	/nfs/dbraw/zinc/12/90/56/531129056.db2.gz	BLFZIXVNINKFTF-MRXNPFEDSA-N	2	1	382.350	1.702	20	30		GDEDMP
C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1C[N@@H+](C)CCN1C	ZINC000261787828	531098998	/nfs/dbraw/zinc/09/89/98/531098998.db2.gz	FZECCPXEAFOULG-HOTGVXAUSA-N	2	1	388.343	1.438	20	30		GDEDMP
CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCNC(=O)c1ccc(Br)cc1	ZINC000303877416	645238771	/nfs/dbraw/zinc/23/87/71/645238771.db2.gz	IOMAVOXSLZOOCP-HNNXBMFYSA-N	2	1	396.333	1.568	20	30		GDEDMP
COc1ccc(CNC(=[NH2+])NCCC[NH+]2CCOCC2)cc1Br	ZINC000264327622	531179293	/nfs/dbraw/zinc/17/92/93/531179293.db2.gz	ZHJPPRRVPNVYHZ-UHFFFAOYSA-N	2	1	385.306	1.584	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)N[C@@H]1C[C@H]1c1ccccc1Br	ZINC000280450972	531498962	/nfs/dbraw/zinc/49/89/62/531498962.db2.gz	VJOGQJYSQCDQKT-GOEBONIOSA-N	2	1	381.318	1.932	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NCCOc1cccc(Br)c1	ZINC000303904163	645239268	/nfs/dbraw/zinc/23/92/68/645239268.db2.gz	YSFLRTHQPLRKSY-UHFFFAOYSA-N	2	1	385.306	1.455	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NCCc1ccc(Br)s1	ZINC000104159216	530837893	/nfs/dbraw/zinc/83/78/93/530837893.db2.gz	KIHMJJAEGLOQGX-UHFFFAOYSA-N	2	1	375.336	1.680	20	30		GDEDMP
CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1cc(C)sc1C	ZINC000151409149	644780237	/nfs/dbraw/zinc/78/02/37/644780237.db2.gz	KZWDZOSTLXMSPT-AWEZNQCLSA-N	2	1	387.575	1.032	20	30		GDEDMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CCN([C@H](C)C(F)(F)F)CC1	ZINC000261881537	645118773	/nfs/dbraw/zinc/11/87/73/645118773.db2.gz	PJODENPHAJAGFX-UKRRQHHQSA-N	2	1	381.512	1.568	20	30		GDEDMP
CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1cccc(Cl)c1	ZINC000303785680	645238720	/nfs/dbraw/zinc/23/87/20/645238720.db2.gz	QNHRSWWVJBAZBM-CQSZACIVSA-N	2	1	387.937	1.007	20	30		GDEDMP
CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCNC(=O)c1ccc(Br)cc1	ZINC000303877417	645239498	/nfs/dbraw/zinc/23/94/98/645239498.db2.gz	IOMAVOXSLZOOCP-OAHLLOKOSA-N	2	1	396.333	1.568	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NCCNc1ncc(Cl)cc1Cl	ZINC000264068760	531167369	/nfs/dbraw/zinc/16/73/69/531167369.db2.gz	CMJYRHCPVNIECI-UHFFFAOYSA-N	2	1	375.304	1.427	20	30		GDEDMP
Cn1cc(C[N@H+]2CC[C@@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@H]3C2)cn1	ZINC001164770412	721073185	/nfs/dbraw/zinc/07/31/85/721073185.db2.gz	PXOVWCYXHRKNAW-IEBWSBKVSA-N	2	1	391.523	1.681	20	30		GDEDMP
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C1)C[NH2+]CCC2	ZINC001164738612	720609934	/nfs/dbraw/zinc/60/99/34/720609934.db2.gz	CBVHQUZMAPDWGU-DLBZAZTESA-N	2	1	391.479	1.121	20	30		GDEDMP
CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1cccc(Cl)c1	ZINC000303785679	645238850	/nfs/dbraw/zinc/23/88/50/645238850.db2.gz	QNHRSWWVJBAZBM-AWEZNQCLSA-N	2	1	387.937	1.007	20	30		GDEDMP
CNC(=O)C[N@H+]1CCCC12CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)CC2	ZINC001164682800	719697919	/nfs/dbraw/zinc/69/79/19/719697919.db2.gz	DGNXGZFKKPSQPT-UHFFFAOYSA-N	2	1	382.512	1.170	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NCc1cc2c(c(Br)c1)OCO2	ZINC000104179907	530837828	/nfs/dbraw/zinc/83/78/28/530837828.db2.gz	PTPOYWHJKXIDNH-UHFFFAOYSA-N	2	1	399.289	1.304	20	30		GDEDMP
N#Cc1cc(Br)ccc1Cn1cc(CC[NH+]2CCC([NH3+])CC2)nn1	ZINC000603243833	652688426	/nfs/dbraw/zinc/68/84/26/652688426.db2.gz	PLJFDWDTHIRBFY-UHFFFAOYSA-N	2	1	389.301	1.926	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NC[C@@H](O)c1c(Cl)cccc1Cl	ZINC000292325372	531348924	/nfs/dbraw/zinc/34/89/24/531348924.db2.gz	MTUUJEBGJLJGTC-CQSZACIVSA-N	2	1	375.300	1.653	20	30		GDEDMP
C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@H]1C[N@@H+](C)CCN1C	ZINC000261787834	531099415	/nfs/dbraw/zinc/09/94/15/531099415.db2.gz	FZECCPXEAFOULG-JKSUJKDBSA-N	2	1	388.343	1.438	20	30		GDEDMP
CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1ccc(Cl)s1	ZINC000130672570	644740695	/nfs/dbraw/zinc/74/06/95/644740695.db2.gz	AYQJCVIVSIOOQD-LLVKDONJSA-N	2	1	393.966	1.068	20	30		GDEDMP
FC1(F)[C@H]2C[N@@H+](CCN3CC[NH2+]CC3)C[C@H]2C(F)(F)C(F)(F)C1(F)F	ZINC000923530360	656563713	/nfs/dbraw/zinc/56/37/13/656563713.db2.gz	DJEJLHAWOHJIEW-AOOOYVTPSA-N	2	1	381.311	1.994	20	30		GDEDMP
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C1)C[NH2+]CCC2	ZINC001164738613	720608764	/nfs/dbraw/zinc/60/87/64/720608764.db2.gz	CBVHQUZMAPDWGU-IAGOWNOFSA-N	2	1	391.479	1.121	20	30		GDEDMP
C[NH+]=C(NC[C@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1C[N@@H+](C)CCN1C	ZINC000261787825	531099238	/nfs/dbraw/zinc/09/92/38/531099238.db2.gz	FZECCPXEAFOULG-CVEARBPZSA-N	2	1	388.343	1.438	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)N[C@@H]1C[C@H]1c1ccc(Br)cc1	ZINC000280582293	531515706	/nfs/dbraw/zinc/51/57/06/531515706.db2.gz	MXAIYXNVFJGGNP-JKSUJKDBSA-N	2	1	381.318	1.932	20	30		GDEDMP
C[NH+]=C(NC[C@H]1C[N@@H+](C)CCN1C)N(C)Cc1ccc(Br)cc1	ZINC000262749608	531129159	/nfs/dbraw/zinc/12/91/59/531129159.db2.gz	BLFZIXVNINKFTF-INIZCTEOSA-N	2	1	382.350	1.702	20	30		GDEDMP
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C1)C[NH2+]CCC2	ZINC001164738615	720610185	/nfs/dbraw/zinc/61/01/85/720610185.db2.gz	CBVHQUZMAPDWGU-IRXDYDNUSA-N	2	1	391.479	1.121	20	30		GDEDMP
C#C[C@@H](NC(=[NH2+])NCCC[NH+]1CCOCC1)c1ccc(Br)cc1	ZINC000849112768	655517374	/nfs/dbraw/zinc/51/73/74/655517374.db2.gz	BIQLLZJJWHAZLD-MRXNPFEDSA-N	2	1	379.302	1.960	20	30		GDEDMP
N#Cc1c2c(cnc1N1CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C1)C[NH2+]CCC2	ZINC001164738617	720609535	/nfs/dbraw/zinc/60/95/35/720609535.db2.gz	CBVHQUZMAPDWGU-SJORKVTESA-N	2	1	391.479	1.121	20	30		GDEDMP
N#Cc1ccc(Br)c(CN[C@H]2CC[N@H+](CCN3CCOCC3)C2)c1	ZINC000921747480	656405165	/nfs/dbraw/zinc/40/51/65/656405165.db2.gz	PEVVMYGJXJKBBY-KRWDZBQOSA-N	2	1	393.329	1.817	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NCCc1ccc(F)c(Br)c1	ZINC000303874357	645238587	/nfs/dbraw/zinc/23/85/87/645238587.db2.gz	HDQFOAYQWLPSDS-UHFFFAOYSA-N	2	1	387.297	1.757	20	30		GDEDMP
C[NH+]=C(NC[C@@]1([NH+](C)C)CCSC1)N1CCN(Cc2cccs2)CC1	ZINC000262805080	645140225	/nfs/dbraw/zinc/14/02/25/645140225.db2.gz	RWMOVFLEDGIFQR-SFHVURJKSA-N	2	1	381.615	1.878	20	30		GDEDMP
C=C(C[NH+](C)C)C(=O)Nc1cc(Br)cnc1N1CC[NH+](C)CC1	ZINC000837009629	655163352	/nfs/dbraw/zinc/16/33/52/655163352.db2.gz	VVJTUOZOZBOUBK-UHFFFAOYSA-N	2	1	382.306	1.652	20	30		GDEDMP
CC(C)[N@H+](C)Cc1nn(-c2ncc3c(c2C#N)CCC[NH2+]C3)c2c1CC[NH2+]C2	ZINC001164683257	719604053	/nfs/dbraw/zinc/60/40/53/719604053.db2.gz	HZDYPFPWDNFFHM-UHFFFAOYSA-N	3	1	379.512	1.661	20	30		GDEDMP
CC(C)[N@@H+](C)Cc1nn(-c2ncc3c(c2C#N)CCC[NH2+]C3)c2c1CC[NH2+]C2	ZINC001164683257	719604066	/nfs/dbraw/zinc/60/40/66/719604066.db2.gz	HZDYPFPWDNFFHM-UHFFFAOYSA-N	3	1	379.512	1.661	20	30		GDEDMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CCN(Cc2cccs2)CC1	ZINC000262805078	645140161	/nfs/dbraw/zinc/14/01/61/645140161.db2.gz	RWMOVFLEDGIFQR-GOSISDBHSA-N	2	1	381.615	1.878	20	30		GDEDMP
C[NH+]=C(NC[C@H]1C[N@@H+](C)CCN1C)N(C)Cc1ccccc1Br	ZINC000262759074	531129346	/nfs/dbraw/zinc/12/93/46/531129346.db2.gz	FMACNMVXKIAQCU-HNNXBMFYSA-N	2	1	382.350	1.702	20	30		GDEDMP
C[NH+]=C(NC[C@]1([NH+](C)C)CCSC1)N1CCN([C@@H](C)C(F)(F)F)CC1	ZINC000261881535	645118663	/nfs/dbraw/zinc/11/86/63/645118663.db2.gz	PJODENPHAJAGFX-DZGCQCFKSA-N	2	1	381.512	1.568	20	30		GDEDMP
C[C@@H](CNC(=[NH2+])NCCC[NH+]1CCOCC1)Oc1ccccc1Br	ZINC000304727133	645239292	/nfs/dbraw/zinc/23/92/92/645239292.db2.gz	QBAFVJYJUSISJV-AWEZNQCLSA-N	2	1	399.333	1.843	20	30		GDEDMP
CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCNC(=O)c1cccc(Br)c1	ZINC000303971411	645239361	/nfs/dbraw/zinc/23/93/61/645239361.db2.gz	DQJKOGWIAUOBJN-OAHLLOKOSA-N	2	1	396.333	1.568	20	30		GDEDMP
CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCNC(=O)c1cccc(Br)c1	ZINC000303971410	645239508	/nfs/dbraw/zinc/23/95/08/645239508.db2.gz	DQJKOGWIAUOBJN-HNNXBMFYSA-N	2	1	396.333	1.568	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NC[C@H](O)c1c(Cl)cccc1Cl	ZINC000292325370	531349358	/nfs/dbraw/zinc/34/93/58/531349358.db2.gz	MTUUJEBGJLJGTC-AWEZNQCLSA-N	2	1	375.300	1.653	20	30		GDEDMP
C#CCOc1ccc(Br)cc1C[NH2+]CCC(=O)N1CC[NH+](C)CC1	ZINC000171764534	644877676	/nfs/dbraw/zinc/87/76/76/644877676.db2.gz	NBLJZBZROZSGMS-UHFFFAOYSA-N	2	1	394.313	1.715	20	30		GDEDMP
C#C[C@H](NC(=[NH2+])NCCC[NH+]1CCOCC1)c1ccc(Br)cc1	ZINC000849112767	655517388	/nfs/dbraw/zinc/51/73/88/655517388.db2.gz	BIQLLZJJWHAZLD-INIZCTEOSA-N	2	1	379.302	1.960	20	30		GDEDMP
CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1cc(C)sc1C	ZINC000151409046	644780342	/nfs/dbraw/zinc/78/03/42/644780342.db2.gz	KZWDZOSTLXMSPT-CQSZACIVSA-N	2	1	387.575	1.032	20	30		GDEDMP
N#Cc1ccc(Br)c(Cn2cc(CC[NH+]3CCC([NH3+])CC3)nn2)c1	ZINC000603241299	652687669	/nfs/dbraw/zinc/68/76/69/652687669.db2.gz	JRVZWVOIGLTPHO-UHFFFAOYSA-N	2	1	389.301	1.926	20	30		GDEDMP
[NH2+]=C(NCCCCn1cc(Br)cn1)NCCC[NH+]1CCOCC1	ZINC000280079740	531470562	/nfs/dbraw/zinc/47/05/62/531470562.db2.gz	VOIFUWPMTPJXLU-UHFFFAOYSA-N	2	1	387.326	1.052	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NCCOc1ncc(Cl)cc1Cl	ZINC000305092576	645239918	/nfs/dbraw/zinc/23/99/18/645239918.db2.gz	XQIJIVRTJUOFND-UHFFFAOYSA-N	2	1	376.288	1.394	20	30		GDEDMP
N#Cc1ccc(Cn2cc(CC[NH+]3CCC([NH3+])CC3)nn2)c(Br)c1	ZINC000603242926	652688368	/nfs/dbraw/zinc/68/83/68/652688368.db2.gz	FHLRHSJITOGYGH-UHFFFAOYSA-N	2	1	389.301	1.926	20	30		GDEDMP
C[NH+]=C(NC[C@@H](O)c1cc(Cl)cc(Cl)c1)NC[C@@H]1C[N@@H+](C)CCN1C	ZINC000261787830	531099505	/nfs/dbraw/zinc/09/95/05/531099505.db2.gz	FZECCPXEAFOULG-HZPDHXFCSA-N	2	1	388.343	1.438	20	30		GDEDMP
C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N(C)Cc1ccc(Br)s1	ZINC000262806832	531132066	/nfs/dbraw/zinc/13/20/66/531132066.db2.gz	SJCPULKTNGRQFU-GFCCVEGCSA-N	2	1	388.379	1.764	20	30		GDEDMP
Cn1cc(C[N@H+]2CC[C@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@@H]3C2)cn1	ZINC001164770400	721073648	/nfs/dbraw/zinc/07/36/48/721073648.db2.gz	PXOVWCYXHRKNAW-HKUYNNGSSA-N	2	1	391.523	1.681	20	30		GDEDMP
C[NH+]=C(NC[C@H]1C[N@@H+](C)CCN1C)N(C)Cc1ccc(Br)s1	ZINC000262806834	531131771	/nfs/dbraw/zinc/13/17/71/531131771.db2.gz	SJCPULKTNGRQFU-LBPRGKRZSA-N	2	1	388.379	1.764	20	30		GDEDMP
C[C@H](CNC(=[NH2+])NCCC[NH+]1CCOCC1)Oc1ccccc1Br	ZINC000304727135	645239445	/nfs/dbraw/zinc/23/94/45/645239445.db2.gz	QBAFVJYJUSISJV-CQSZACIVSA-N	2	1	399.333	1.843	20	30		GDEDMP
Cn1cc(C[N@H+]2CC[C@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@H]3C2)cn1	ZINC001164770420	721073303	/nfs/dbraw/zinc/07/33/03/721073303.db2.gz	PXOVWCYXHRKNAW-PKOBYXMFSA-N	2	1	391.523	1.681	20	30		GDEDMP
C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261778164	531098752	/nfs/dbraw/zinc/09/87/52/531098752.db2.gz	OWFUZUDXLYHNQI-OAHLLOKOSA-N	2	1	385.354	1.041	20	30		GDEDMP
C[NH+]=C(NC[C@H]1C[N@@H+](C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261778162	531098288	/nfs/dbraw/zinc/09/82/88/531098288.db2.gz	OWFUZUDXLYHNQI-HNNXBMFYSA-N	2	1	385.354	1.041	20	30		GDEDMP
Cn1cc(C[N@H+]2CC[C@@H]3CN(c4ncc5c(c4C#N)CCC[NH2+]C5)C[C@@H]3C2)cn1	ZINC001164770416	721073551	/nfs/dbraw/zinc/07/35/51/721073551.db2.gz	PXOVWCYXHRKNAW-MJGOQNOKSA-N	2	1	391.523	1.681	20	30		GDEDMP
CC[NH+]=C(NC[C@H]1C[N@@H+](C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261788418	531099345	/nfs/dbraw/zinc/09/93/45/531099345.db2.gz	QCEZTIBVGLUPBZ-INIZCTEOSA-N	2	1	399.381	1.431	20	30		GDEDMP
CC[NH+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N(C)Cc1cc(Br)cn1C	ZINC000261788423	531099542	/nfs/dbraw/zinc/09/95/42/531099542.db2.gz	QCEZTIBVGLUPBZ-MRXNPFEDSA-N	2	1	399.381	1.431	20	30		GDEDMP
[NH2+]=C(NCCC[NH+]1CCOCC1)NCc1cc(F)c(F)cc1Br	ZINC000284989625	532015428	/nfs/dbraw/zinc/01/54/28/532015428.db2.gz	HJCJQNVOTMYJGH-UHFFFAOYSA-N	2	1	391.260	1.854	20	30		GDEDMP
CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCNS(=O)(=O)c1ccc(Cl)s1	ZINC000130672787	644740528	/nfs/dbraw/zinc/74/05/28/644740528.db2.gz	AYQJCVIVSIOOQD-NSHDSACASA-N	2	1	393.966	1.068	20	30		GDEDMP
C=CCS(=O)(=O)CCNCc1ccc(CN(C)C)c2c1OC(F)(F)O2	ZINC000894436205	658557670	/nfs/dbraw/zinc/55/76/70/658557670.db2.gz	FOIJQTSNCFOKEO-UHFFFAOYSA-N	2	1	376.425	1.760	20	30		GDEDMP
C[NH+]=C(NC[C@@H]1C[N@@H+](C)CCN1C)N(C)Cc1ccccc1Br	ZINC000262759076	531129456	/nfs/dbraw/zinc/12/94/56/531129456.db2.gz	FMACNMVXKIAQCU-OAHLLOKOSA-N	2	1	382.350	1.702	20	30		GDEDMP
COc1ccc(Br)cc1CNC(=[NH2+])NCCC[NH+]1CCOCC1	ZINC000264077182	531167341	/nfs/dbraw/zinc/16/73/41/531167341.db2.gz	GDFGISYCGUCIBS-UHFFFAOYSA-N	2	1	385.306	1.584	20	30		GDEDMP