smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)C(=[NH+]Cc1ccccc1CN1CC[C@H](O)C1)N(C)C	ZINC000097237723	407289182	/nfs/dbraw/zinc/28/91/82/407289182.db2.gz	KEPQXVMFUGVWTA-INIZCTEOSA-N	1	3	304.438	1.232	50	30		DDEAHO
CC1CCN(C(=[NH2+])NCc2ccnc(OCCN(C)C)c2)CC1	ZINC000242263425	222213300	/nfs/dbraw/zinc/21/33/00/222213300.db2.gz	XZBCASFZEWXWRW-UHFFFAOYSA-N	1	3	319.453	1.569	50	30		DDEAHO
C[N@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1	ZINC000253420212	222249058	/nfs/dbraw/zinc/24/90/58/222249058.db2.gz	GIPHUJDOEKWTJB-YESZJQIVSA-N	1	3	308.385	1.261	50	30		DDEAHO
C[N@@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1	ZINC000253420212	222249059	/nfs/dbraw/zinc/24/90/59/222249059.db2.gz	GIPHUJDOEKWTJB-YESZJQIVSA-N	1	3	308.385	1.261	50	30		DDEAHO
CCCNC(=[NH2+])NCc1ccccc1CN1CCN(CC)CC1	ZINC000071847234	406852148	/nfs/dbraw/zinc/85/21/48/406852148.db2.gz	ZKVHXTRMJCTQRN-UHFFFAOYSA-N	1	3	317.481	1.638	50	30		DDEAHO
C#CCN1CCC(C(=O)NCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1	ZINC000057172005	407213636	/nfs/dbraw/zinc/21/36/36/407213636.db2.gz	RGFFBZSOCCTQCI-HOTGVXAUSA-N	1	3	305.466	1.426	50	30		DDEAHO
C=CCN1CCC(NC(=O)NCC2([NH+](C)C)CCOCC2)CC1	ZINC000073216081	191293851	/nfs/dbraw/zinc/29/38/51/191293851.db2.gz	RFMXAZIGWHLDSK-UHFFFAOYSA-N	1	3	324.469	1.047	50	30		DDEAHO
COC(=O)C(CC#CCN1CCCC1)CC#CC[NH+]1CCCC1	ZINC000005526117	257265824	/nfs/dbraw/zinc/26/58/24/257265824.db2.gz	MTNDBNIIWCAQPR-UHFFFAOYSA-N	1	3	316.445	1.754	50	30		DDEAHO
CNC(NCCCOC1CCN(Cc2ccccc2)CC1)=[NH+]C	ZINC000253432187	222248796	/nfs/dbraw/zinc/24/87/96/222248796.db2.gz	WQRLLSUXZALMLR-UHFFFAOYSA-N	1	3	318.465	1.853	50	30		DDEAHO
CN(C)C(=O)[C@H]1CCCN1CCCNC(=[NH2+])N1CCCCCC1	ZINC000097015409	289018377	/nfs/dbraw/zinc/01/83/77/289018377.db2.gz	JFIKQTCLBJDAQY-OAHLLOKOSA-N	1	3	323.485	1.120	50	30		DDEAHO
CN(CC#CC[N@H+](C)C[C@H]1CCCOC1)C[C@@H]1CCCOC1	ZINC000341895283	529823138	/nfs/dbraw/zinc/82/31/38/529823138.db2.gz	LDZCCEYOAOKBNH-HDICACEKSA-N	1	3	308.466	1.707	50	30		DDEAHO
CN(CC#CC[N@@H+](C)C[C@H]1CCCOC1)C[C@@H]1CCCOC1	ZINC000341895283	529823139	/nfs/dbraw/zinc/82/31/39/529823139.db2.gz	LDZCCEYOAOKBNH-HDICACEKSA-N	1	3	308.466	1.707	50	30		DDEAHO
CN(CC#CC[N@H+](C)C[C@@H]1CCCOC1)C[C@H]1CCCOC1	ZINC000341895283	529823142	/nfs/dbraw/zinc/82/31/42/529823142.db2.gz	LDZCCEYOAOKBNH-HDICACEKSA-N	1	3	308.466	1.707	50	30		DDEAHO
CN(CC#CC[N@@H+](C)C[C@@H]1CCCOC1)C[C@H]1CCCOC1	ZINC000341895283	529823144	/nfs/dbraw/zinc/82/31/44/529823144.db2.gz	LDZCCEYOAOKBNH-HDICACEKSA-N	1	3	308.466	1.707	50	30		DDEAHO
CN(CCCNC(=[NH2+])NC[C@@H]1CCCO1)Cc1ccccc1	ZINC000058157802	256538283	/nfs/dbraw/zinc/53/82/83/256538283.db2.gz	UVHVKIWAOOWMCZ-INIZCTEOSA-N	1	3	304.438	1.592	50	30		DDEAHO
CCN(CC)Cc1ccccc1CNC(=[NH2+])N1CCOCC1	ZINC000069893341	406786419	/nfs/dbraw/zinc/78/64/19/406786419.db2.gz	SNUMVMVHSNCJLU-UHFFFAOYSA-N	1	3	304.438	1.675	50	30		DDEAHO
[NH2+]=C(NC[C@H]1CCCN(Cc2cccs2)C1)N1CCOCC1	ZINC000104180751	407348753	/nfs/dbraw/zinc/34/87/53/407348753.db2.gz	TZWFGKCNOFJXCQ-CQSZACIVSA-N	1	3	322.478	1.607	50	30		DDEAHO
C[N@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1	ZINC000253420214	222249253	/nfs/dbraw/zinc/24/92/53/222249253.db2.gz	GIPHUJDOEKWTJB-ZACQAIPSSA-N	1	3	308.385	1.261	50	30		DDEAHO
C[N@@H+]1C[C@H]2CN(C(=O)C(C#N)Cc3ccc(C#N)cc3)C[C@H]2C1	ZINC000253420214	222249257	/nfs/dbraw/zinc/24/92/57/222249257.db2.gz	GIPHUJDOEKWTJB-ZACQAIPSSA-N	1	3	308.385	1.261	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@@H+]3CCCC[C@@H]23)CC1	ZINC000229549731	407666121	/nfs/dbraw/zinc/66/61/21/407666121.db2.gz	FUNAHENVBKLILD-IRXDYDNUSA-N	1	3	320.481	1.953	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@H+]3CCCC[C@@H]23)CC1	ZINC000229549731	407666124	/nfs/dbraw/zinc/66/61/24/407666124.db2.gz	FUNAHENVBKLILD-IRXDYDNUSA-N	1	3	320.481	1.953	50	30		DDEAHO
CCN(CC)Cc1ccccc1CNC(NCCOC)=[NH+]C	ZINC000072271826	406877924	/nfs/dbraw/zinc/87/79/24/406877924.db2.gz	XSNRLYWCCPSDES-UHFFFAOYSA-N	1	3	306.454	1.840	50	30		DDEAHO
C=CCn1cc(CN(C)CC2CC[NH+](CCO)CC2)c(C)n1	ZINC000055254913	407199707	/nfs/dbraw/zinc/19/97/07/407199707.db2.gz	FWMWXTZAOFRDHU-UHFFFAOYSA-N	1	3	306.454	1.514	50	30		DDEAHO
C#CCN1CCC(C(=O)NCC[N@H+]2C[C@H](C)C[C@H](C)C2)CC1	ZINC000057172004	407213650	/nfs/dbraw/zinc/21/36/50/407213650.db2.gz	RGFFBZSOCCTQCI-IYBDPMFKSA-N	1	3	305.466	1.426	50	30		DDEAHO
C#CCN1CCC(C(=O)NCC[N@@H+]2C[C@H](C)C[C@H](C)C2)CC1	ZINC000057172004	407213653	/nfs/dbraw/zinc/21/36/53/407213653.db2.gz	RGFFBZSOCCTQCI-IYBDPMFKSA-N	1	3	305.466	1.426	50	30		DDEAHO
C[NH+](C)CCn1cc(O)c(-c2nc3ccccc3s2)c1N	ZINC000003281779	181000460	/nfs/dbraw/zinc/00/04/60/181000460.db2.gz	PCSQSBPYSASLTO-UHFFFAOYSA-N	1	3	302.403	1.370	50	30		DDEAHO
CCCN(CC#Cc1ccccc1)C(=O)[C@@H](N)CCCC[NH3+]	ZINC000055099910	183964210	/nfs/dbraw/zinc/96/42/10/183964210.db2.gz	FNSZDEMFKHMGON-KRWDZBQOSA-N	1	3	301.434	1.733	50	30		DDEAHO
CCN1CCN(Cc2ccccc2CNC(=[NH2+])N(C)C)CC1	ZINC000072272458	191095880	/nfs/dbraw/zinc/09/58/80/191095880.db2.gz	SBNQMAUBUDBYDU-UHFFFAOYSA-N	1	3	303.454	1.200	50	30		DDEAHO
CN(CC#CC[N@H+](C)C[C@@H]1CCCOC1)C[C@@H]1CCCOC1	ZINC000341895285	529822826	/nfs/dbraw/zinc/82/28/26/529822826.db2.gz	LDZCCEYOAOKBNH-ROUUACIJSA-N	1	3	308.466	1.707	50	30		DDEAHO
CN(CC#CC[N@@H+](C)C[C@@H]1CCCOC1)C[C@@H]1CCCOC1	ZINC000341895285	529822827	/nfs/dbraw/zinc/82/28/27/529822827.db2.gz	LDZCCEYOAOKBNH-ROUUACIJSA-N	1	3	308.466	1.707	50	30		DDEAHO
C=CCNC(NCCCN(C)CCOC)=[NH+]CCSC	ZINC000095397508	696603109	/nfs/dbraw/zinc/60/31/09/696603109.db2.gz	YDSALSYOXYCTHJ-UHFFFAOYSA-N	1	3	302.488	1.039	50	30		DDEAHO
Cc1cc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)nc(N)n1	ZINC000054104336	407178371	/nfs/dbraw/zinc/17/83/71/407178371.db2.gz	WQENVYSXLFDTPR-UHFFFAOYSA-N	1	3	322.416	1.951	50	30		DDEAHO
Cc1cc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)nc(N)n1	ZINC000054104336	407178374	/nfs/dbraw/zinc/17/83/74/407178374.db2.gz	WQENVYSXLFDTPR-UHFFFAOYSA-N	1	3	322.416	1.951	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@@H+]3CCCC[C@H]23)CC1	ZINC000071879896	406860312	/nfs/dbraw/zinc/86/03/12/406860312.db2.gz	FUNAHENVBKLILD-DLBZAZTESA-N	1	3	320.481	1.953	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@H]2CC[N@H+]3CCCC[C@H]23)CC1	ZINC000071879896	406860315	/nfs/dbraw/zinc/86/03/15/406860315.db2.gz	FUNAHENVBKLILD-DLBZAZTESA-N	1	3	320.481	1.953	50	30		DDEAHO
CN(CCCNC(=[NH2+])NC[C@H]1CCCO1)Cc1ccccc1	ZINC000058157804	407219074	/nfs/dbraw/zinc/21/90/74/407219074.db2.gz	UVHVKIWAOOWMCZ-MRXNPFEDSA-N	1	3	304.438	1.592	50	30		DDEAHO
CN(CC#CC[N@H+](C)C[C@H]1CCCOC1)C[C@H]1CCCOC1	ZINC000341895284	529823386	/nfs/dbraw/zinc/82/33/86/529823386.db2.gz	LDZCCEYOAOKBNH-QZTJIDSGSA-N	1	3	308.466	1.707	50	30		DDEAHO
CN(CC#CC[N@@H+](C)C[C@H]1CCCOC1)C[C@H]1CCCOC1	ZINC000341895284	529823387	/nfs/dbraw/zinc/82/33/87/529823387.db2.gz	LDZCCEYOAOKBNH-QZTJIDSGSA-N	1	3	308.466	1.707	50	30		DDEAHO
COCCN1CC[C@H](CNC(=[NH2+])NCc2ccccc2OC)C1	ZINC000069708147	523869058	/nfs/dbraw/zinc/86/90/58/523869058.db2.gz	IVRBQKDJXIYXIC-CQSZACIVSA-N	1	3	320.437	1.068	50	30		DDEAHO
CN(C)C(=[NH2+])NCCCN1CCN(C)C[C@@H]1c1ccccc1	ZINC000245899571	408091106	/nfs/dbraw/zinc/09/11/06/408091106.db2.gz	KCVDBEAKWOHXDS-MRXNPFEDSA-N	1	3	303.454	1.242	50	30		DDEAHO
[NH2+]=C(NC[C@@H]1CCCN(Cc2cccs2)C1)N1CCOCC1	ZINC000104180754	407348504	/nfs/dbraw/zinc/34/85/04/407348504.db2.gz	TZWFGKCNOFJXCQ-AWEZNQCLSA-N	1	3	322.478	1.607	50	30		DDEAHO
c1ccc(C(NC2=[NH+]CCN2C2=NCCN2)c2ccccc2)cc1	ZINC000096028049	407224571	/nfs/dbraw/zinc/22/45/71/407224571.db2.gz	NRBCHQININSVNW-UHFFFAOYSA-N	1	3	319.412	1.996	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)CC1	ZINC000229549721	407664288	/nfs/dbraw/zinc/66/42/88/407664288.db2.gz	FUNAHENVBKLILD-SJORKVTESA-N	1	3	320.481	1.953	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@H+]3CCCC[C@@H]23)CC1	ZINC000229549721	407664294	/nfs/dbraw/zinc/66/42/94/407664294.db2.gz	FUNAHENVBKLILD-SJORKVTESA-N	1	3	320.481	1.953	50	30		DDEAHO
C#CCN1CCC(C(=O)NCC[NH+]2C[C@H](C)C[C@@H](C)C2)CC1	ZINC000057172006	407213874	/nfs/dbraw/zinc/21/38/74/407213874.db2.gz	RGFFBZSOCCTQCI-HZPDHXFCSA-N	1	3	305.466	1.426	50	30		DDEAHO
C[C@H](CCNC(=[NH2+])N1CCOCC1)N(C)Cc1ccccc1	ZINC000097011038	407274872	/nfs/dbraw/zinc/27/48/72/407274872.db2.gz	WWBSUHHMKQIBQG-OAHLLOKOSA-N	1	3	304.438	1.544	50	30		DDEAHO
CCN(CC)C(=[NH2+])NCC1(N2CCCCC2)CCN(C)CC1	ZINC000253432792	222248788	/nfs/dbraw/zinc/24/87/88/222248788.db2.gz	OCPKUBXGUWKRAK-UHFFFAOYSA-N	1	3	309.502	1.593	50	30		DDEAHO
c1[nH]c2ccccc2c1CCCNC1=[NH+]CCN1C1=NCCN1	ZINC000096028007	407224322	/nfs/dbraw/zinc/22/43/22/407224322.db2.gz	BXSIFOJCIAAUCS-UHFFFAOYSA-N	1	3	310.405	1.321	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@H]23)CC1	ZINC000071879895	406859418	/nfs/dbraw/zinc/85/94/18/406859418.db2.gz	FUNAHENVBKLILD-IAGOWNOFSA-N	1	3	320.481	1.953	50	30		DDEAHO
C=C(C)CN1CCC(NC(=O)N[C@@H]2CC[N@H+]3CCCC[C@H]23)CC1	ZINC000071879895	406859420	/nfs/dbraw/zinc/85/94/20/406859420.db2.gz	FUNAHENVBKLILD-IAGOWNOFSA-N	1	3	320.481	1.953	50	30		DDEAHO
OCC#Cc1csc(CN2CCC3(CC2)C[NH2+]CCO3)c1	ZINC000828644675	759716024	/nfs/dbraw/zinc/71/60/24/759716024.db2.gz	YJVRVQQGGPUGCE-UHFFFAOYSA-N	1	3	306.431	1.046	50	30		DDEAHO
C[C@@H](CCNC(=[NH2+])N1CCOCC1)N(C)Cc1ccccc1	ZINC000097011035	407275170	/nfs/dbraw/zinc/27/51/70/407275170.db2.gz	WWBSUHHMKQIBQG-HNNXBMFYSA-N	1	3	304.438	1.544	50	30		DDEAHO
CN(C)C(=[NH2+])NCCCN1CCN(C)C[C@H]1c1ccccc1	ZINC000170913740	407555326	/nfs/dbraw/zinc/55/53/26/407555326.db2.gz	KCVDBEAKWOHXDS-INIZCTEOSA-N	1	3	303.454	1.242	50	30		DDEAHO
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=[NH2+])N1CCCCCC1	ZINC000097015405	407275005	/nfs/dbraw/zinc/27/50/05/407275005.db2.gz	JFIKQTCLBJDAQY-HNNXBMFYSA-N	1	3	323.485	1.120	50	30		DDEAHO
CNC(=[NH2+])NCCCCN1CCN(c2cccc(C)c2)CC1	ZINC000072280342	191102055	/nfs/dbraw/zinc/10/20/55/191102055.db2.gz	DOXDSCWMBKUAMH-UHFFFAOYSA-N	1	3	303.454	1.431	50	30		DDEAHO
C=CCC(O)(CC=C)CNC[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21	ZINC000063857566	407236531	/nfs/dbraw/zinc/23/65/31/407236531.db2.gz	BHOKIBANGMZNGA-SJLPKXTDSA-N	1	3	308.466	1.839	50	30		DDEAHO
C=CCC(O)(CC=C)CNC[C@]1(O)CCC[N@H+]2CCCC[C@@H]21	ZINC000063857566	407236532	/nfs/dbraw/zinc/23/65/32/407236532.db2.gz	BHOKIBANGMZNGA-SJLPKXTDSA-N	1	3	308.466	1.839	50	30		DDEAHO
COCCN1CC[C@@H](CNC(=[NH2+])NCc2ccccc2OC)C1	ZINC000069708152	523859911	/nfs/dbraw/zinc/85/99/11/523859911.db2.gz	IVRBQKDJXIYXIC-AWEZNQCLSA-N	1	3	320.437	1.068	50	30		DDEAHO
CN(C)C(=[NH+]Cc1ccccc1CN1CC[C@@H](O)C1)N(C)C	ZINC000097237725	407289094	/nfs/dbraw/zinc/28/90/94/407289094.db2.gz	KEPQXVMFUGVWTA-MRXNPFEDSA-N	1	3	304.438	1.232	50	30		DDEAHO