smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[NH+]1CCC(N2CC[NH+](Cc3ccc(C#N)o3)CC2)CC1	ZINC000096490039	402095722	/nfs/dbraw/zinc/09/57/22/402095722.db2.gz	CGPQGHQNPJUMLR-UHFFFAOYSA-N	2	2	316.449	2.143	50	30		DEEALP
CN(C(=[NH2+])NCC[N@@H+]1CCc2c(Cl)cccc2C1)C1CC1	ZINC000189387621	225051049	/nfs/dbraw/zinc/05/10/49/225051049.db2.gz	FWCMOYHDSYGECT-UHFFFAOYSA-N	2	2	306.841	2.107	50	30		DEEALP
CN(C(=[NH2+])NCC[N@H+]1CCc2c(Cl)cccc2C1)C1CC1	ZINC000189387621	225051055	/nfs/dbraw/zinc/05/10/55/225051055.db2.gz	FWCMOYHDSYGECT-UHFFFAOYSA-N	2	2	306.841	2.107	50	30		DEEALP
[NH2+]=C(NC[C@@H](c1cccnc1)[NH+]1CCCC1)N1CCCCC1	ZINC000170680598	355991986	/nfs/dbraw/zinc/99/19/86/355991986.db2.gz	DTXIHQRXTZNJPD-INIZCTEOSA-N	2	2	301.438	2.019	50	30		DEEALP
C[N@@H+]1CCCC[C@@H]1CN1CC[NH+](Cc2ccccc2C#N)CC1	ZINC000071892880	401693462	/nfs/dbraw/zinc/69/34/62/401693462.db2.gz	XJALDBVZPATUHO-LJQANCHMSA-N	2	2	312.461	2.160	50	30		DEEALP
C[N@H+]1CCCC[C@@H]1CN1CC[NH+](Cc2ccccc2C#N)CC1	ZINC000071892880	401693465	/nfs/dbraw/zinc/69/34/65/401693465.db2.gz	XJALDBVZPATUHO-LJQANCHMSA-N	2	2	312.461	2.160	50	30		DEEALP
CNc1cc(N2CCC[C@@H]2C[NH2+]Cc2cccc(C#N)c2)nc[nH+]1	ZINC000075128724	401750188	/nfs/dbraw/zinc/75/01/88/401750188.db2.gz	GSRXOBGSAQCQEH-MRXNPFEDSA-N	2	2	322.416	2.149	50	30		DEEALP
C=CC[NH+]=C(NCCc1[nH+]ccn1C(F)F)NCc1ccco1	ZINC000069738911	402241777	/nfs/dbraw/zinc/24/17/77/402241777.db2.gz	PZEVRSPPIUKRMS-UHFFFAOYSA-N	2	2	323.347	2.335	50	30		DEEALP
COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1	ZINC000221838484	402304998	/nfs/dbraw/zinc/30/49/98/402304998.db2.gz	VMEJVALDIXOOLE-HZPDHXFCSA-N	2	2	324.384	2.375	50	30		DEEALP
COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1	ZINC000221838484	402305000	/nfs/dbraw/zinc/30/50/00/402305000.db2.gz	VMEJVALDIXOOLE-HZPDHXFCSA-N	2	2	324.384	2.375	50	30		DEEALP
C[NH+]=C(NCCc1cn2cccc(C)c2[nH+]1)N1CCC[C@@H](C)C1	ZINC000086564082	639041633	/nfs/dbraw/zinc/04/16/33/639041633.db2.gz	GIXTXIIDDRECJY-CQSZACIVSA-N	2	2	313.449	2.493	50	30		DEEALP
C[C@@H](CC[N@H+](C)Cc1ccc(C#CCO)s1)[NH+]1CCCC1	ZINC001506412242	1061954551	/nfs/dbraw/zinc/95/45/51/1061954551.db2.gz	ALOKHYBWFYBHDX-HNNXBMFYSA-N	2	2	306.475	2.398	50	30		DEEALP
C[C@@H](CC[N@@H+](C)Cc1ccc(C#CCO)s1)[NH+]1CCCC1	ZINC001506412242	1061954563	/nfs/dbraw/zinc/95/45/63/1061954563.db2.gz	ALOKHYBWFYBHDX-HNNXBMFYSA-N	2	2	306.475	2.398	50	30		DEEALP
N#Cc1ccc(C[NH2+]C[C@H](O)C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000048711459	402007079	/nfs/dbraw/zinc/00/70/79/402007079.db2.gz	OJWSTQMTMFEPMG-FQEVSTJZSA-N	2	2	321.424	2.067	50	30		DEEALP
N#Cc1ccc(C[NH2+]C[C@H](O)C[N@H+]2CCc3ccccc3C2)cc1	ZINC000048711459	402007082	/nfs/dbraw/zinc/00/70/82/402007082.db2.gz	OJWSTQMTMFEPMG-FQEVSTJZSA-N	2	2	321.424	2.067	50	30		DEEALP
C#CC[N@H+](C)CCC[NH2+]C1CC[NH+](CCc2ccccc2)CC1	ZINC000295127370	403767967	/nfs/dbraw/zinc/76/79/67/403767967.db2.gz	ZMYFEUOWINLUES-UHFFFAOYSA-N	3	2	313.489	2.238	50	30		DEEALP
C[N@@H+]1CCCC[C@H]1CN1CC[NH+](Cc2cc(C#N)cs2)CC1	ZINC000093148124	193208002	/nfs/dbraw/zinc/20/80/02/193208002.db2.gz	SBQUPNJHBALXCS-INIZCTEOSA-N	2	2	318.490	2.222	50	30		DEEALP
C[N@H+]1CCCC[C@H]1CN1CC[NH+](Cc2cc(C#N)cs2)CC1	ZINC000093148124	193208003	/nfs/dbraw/zinc/20/80/03/193208003.db2.gz	SBQUPNJHBALXCS-INIZCTEOSA-N	2	2	318.490	2.222	50	30		DEEALP
NC(=[NH+]OC[C@H]1CCOC1)c1ccccc1C[NH+]1CCCCC1	ZINC000072296235	401707797	/nfs/dbraw/zinc/70/77/97/401707797.db2.gz	RPMSEHBLWFABTN-HNNXBMFYSA-N	2	2	317.433	2.346	50	30		DEEALP
Cc1cc2[nH+]cn(C[C@H](O)C[N@@H+](C)C[C@H](C)C#N)c2cc1C	ZINC000230200510	534137511	/nfs/dbraw/zinc/13/75/11/534137511.db2.gz	KITHJYFRUZBWCM-IUODEOHRSA-N	2	2	300.406	2.106	50	30		DEEALP
Cc1cc2[nH+]cn(C[C@H](O)C[N@H+](C)C[C@H](C)C#N)c2cc1C	ZINC000230200510	534137519	/nfs/dbraw/zinc/13/75/19/534137519.db2.gz	KITHJYFRUZBWCM-IUODEOHRSA-N	2	2	300.406	2.106	50	30		DEEALP
N#CCCn1ncc2c1nc[nH+]c2NCCCNc1cccc[nH+]1	ZINC000097200253	402116331	/nfs/dbraw/zinc/11/63/31/402116331.db2.gz	DZHRLHQXOKPHKV-UHFFFAOYSA-N	2	2	322.376	2.049	50	30		DEEALP
COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1	ZINC000221838541	402305118	/nfs/dbraw/zinc/30/51/18/402305118.db2.gz	VMEJVALDIXOOLE-CVEARBPZSA-N	2	2	324.384	2.375	50	30		DEEALP
COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CCC[C@@H](c2[nH]cc[nH+]2)C1	ZINC000221838541	402305120	/nfs/dbraw/zinc/30/51/20/402305120.db2.gz	VMEJVALDIXOOLE-CVEARBPZSA-N	2	2	324.384	2.375	50	30		DEEALP
C=CCC[C@H](O)C[N@@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1	ZINC000096473596	402092867	/nfs/dbraw/zinc/09/28/67/402092867.db2.gz	UBZXLCKUKJEGDY-HNNXBMFYSA-N	2	2	314.433	2.402	50	30		DEEALP
C=CCC[C@H](O)C[N@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1	ZINC000096473596	402092869	/nfs/dbraw/zinc/09/28/69/402092869.db2.gz	UBZXLCKUKJEGDY-HNNXBMFYSA-N	2	2	314.433	2.402	50	30		DEEALP
C[NH+](C)CCn1cc[nH+]c1C1CCN(c2ccc(C#N)cn2)CC1	ZINC000091943582	193129763	/nfs/dbraw/zinc/12/97/63/193129763.db2.gz	ZWFHEXMJTHJXEE-UHFFFAOYSA-N	2	2	324.432	2.095	50	30		DEEALP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC[NH+](C)C)[C@H]3C[C@@H]12	ZINC000020112141	277812491	/nfs/dbraw/zinc/81/24/91/277812491.db2.gz	YUNFFDLWPMBXIM-DIKXUDHVSA-N	2	2	320.477	2.452	50	30	biogenic	DEEALP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[NH+](C)C)[C@H]3C[C@@H]12	ZINC000020112139	277813010	/nfs/dbraw/zinc/81/30/10/277813010.db2.gz	YUNFFDLWPMBXIM-OGJJZOIMSA-N	2	2	320.477	2.452	50	30	biogenic	DEEALP
Cc1cc2[nH+]cn(C[C@@H](O)C[N@@H+](C)C[C@@H](C)C#N)c2cc1C	ZINC000065462353	525683590	/nfs/dbraw/zinc/68/35/90/525683590.db2.gz	KITHJYFRUZBWCM-WFASDCNBSA-N	2	2	300.406	2.106	50	30		DEEALP
Cc1cc2[nH+]cn(C[C@@H](O)C[N@H+](C)C[C@@H](C)C#N)c2cc1C	ZINC000065462353	525683597	/nfs/dbraw/zinc/68/35/97/525683597.db2.gz	KITHJYFRUZBWCM-WFASDCNBSA-N	2	2	300.406	2.106	50	30		DEEALP
C=CCn1cc(C[N@@H+](CCCOC)C2CC[NH+](C)CC2)c(C)n1	ZINC000055199370	402077003	/nfs/dbraw/zinc/07/70/03/402077003.db2.gz	RHWDMISBZAAOIB-UHFFFAOYSA-N	2	2	320.481	2.310	50	30		DEEALP
C=CCn1cc(C[N@H+](CCCOC)C2CC[NH+](C)CC2)c(C)n1	ZINC000055199370	402077004	/nfs/dbraw/zinc/07/70/04/402077004.db2.gz	RHWDMISBZAAOIB-UHFFFAOYSA-N	2	2	320.481	2.310	50	30		DEEALP
CC(C)[N@@H+]1CC[C@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1	ZINC000299794518	403577293	/nfs/dbraw/zinc/57/72/93/403577293.db2.gz	KCYSREHGMZUUOS-GOSISDBHSA-N	2	2	312.461	2.411	50	30		DEEALP
CC(C)[N@H+]1CC[C@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1	ZINC000299794518	403577297	/nfs/dbraw/zinc/57/72/97/403577297.db2.gz	KCYSREHGMZUUOS-GOSISDBHSA-N	2	2	312.461	2.411	50	30		DEEALP
N#Cc1cccc(C[NH2+]C[C@H](O)C[N@@H+]2CCc3ccccc3C2)c1	ZINC000030903515	401867159	/nfs/dbraw/zinc/86/71/59/401867159.db2.gz	PMWPWMBZQPIJBK-FQEVSTJZSA-N	2	2	321.424	2.067	50	30		DEEALP
N#Cc1cccc(C[NH2+]C[C@H](O)C[N@H+]2CCc3ccccc3C2)c1	ZINC000030903515	401867160	/nfs/dbraw/zinc/86/71/60/401867160.db2.gz	PMWPWMBZQPIJBK-FQEVSTJZSA-N	2	2	321.424	2.067	50	30		DEEALP
CC(C)[N@@H+]1CC[C@@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1	ZINC000299794525	403576801	/nfs/dbraw/zinc/57/68/01/403576801.db2.gz	KCYSREHGMZUUOS-SFHVURJKSA-N	2	2	312.461	2.411	50	30		DEEALP
CC(C)[N@H+]1CC[C@@H](C[NH+]2CCN(c3ccc(C#N)cc3)CC2)C1	ZINC000299794525	403576806	/nfs/dbraw/zinc/57/68/06/403576806.db2.gz	KCYSREHGMZUUOS-SFHVURJKSA-N	2	2	312.461	2.411	50	30		DEEALP
C(=[NH+]NC1=[NH+]CCCCC1)c1ccc(N2CCOCC2)cc1	ZINC000006189316	353995536	/nfs/dbraw/zinc/99/55/36/353995536.db2.gz	IXQAOAVLQZZTDR-UHFFFAOYSA-N	2	2	300.406	2.419	50	30		DEEALP
C[NH+](C)CCn1cc[nH+]c1[C@H]1CCCN(c2cccc(C#N)n2)C1	ZINC000095387179	193442352	/nfs/dbraw/zinc/44/23/52/193442352.db2.gz	ZSEYCHXQBIXCAY-HNNXBMFYSA-N	2	2	324.432	2.095	50	30		DEEALP
C(=[NH+]NC1=[NH+]CCCCC1)c1ccc(N2CCOCC2)cc1	ZINC000000265415	401693008	/nfs/dbraw/zinc/69/30/08/401693008.db2.gz	IXQAOAVLQZZTDR-XMHGGMMESA-N	2	2	300.406	2.419	50	30		DEEALP
C[NH+](C)CCn1cc[nH+]c1[C@@H]1CCCN(c2cccc(C#N)n2)C1	ZINC000095387178	402031929	/nfs/dbraw/zinc/03/19/29/402031929.db2.gz	ZSEYCHXQBIXCAY-OAHLLOKOSA-N	2	2	324.432	2.095	50	30		DEEALP
[NH2+]=C1NC(Nc2cccc(Cl)c2)=[NH+][C@@H](c2ccc(O)cc2)N1	ZINC000096027066	355697921	/nfs/dbraw/zinc/69/79/21/355697921.db2.gz	IZBZWHSPRRQSPI-ZDUSSCGKSA-N	2	2	315.764	2.449	50	30		DEEALP
C[N@@H+]1CCCC[C@H]1CN1CC[NH+](Cc2ccccc2C#N)CC1	ZINC000071892881	401693619	/nfs/dbraw/zinc/69/36/19/401693619.db2.gz	XJALDBVZPATUHO-IBGZPJMESA-N	2	2	312.461	2.160	50	30		DEEALP
C[N@H+]1CCCC[C@H]1CN1CC[NH+](Cc2ccccc2C#N)CC1	ZINC000071892881	401693622	/nfs/dbraw/zinc/69/36/22/401693622.db2.gz	XJALDBVZPATUHO-IBGZPJMESA-N	2	2	312.461	2.160	50	30		DEEALP
C[NH+]=C(NCCc1[nH+]ccn1C(F)F)NCc1ccc(C)cc1	ZINC000073606819	634211007	/nfs/dbraw/zinc/21/10/07/634211007.db2.gz	FPQNRCWHXCSFSF-UHFFFAOYSA-N	2	2	321.375	2.494	50	30		DEEALP
[NH2+]=C1NC(Nc2cccc(Cl)c2)=[NH+][C@H](c2ccc(O)cc2)N1	ZINC000096027065	355698020	/nfs/dbraw/zinc/69/80/20/355698020.db2.gz	IZBZWHSPRRQSPI-CYBMUJFWSA-N	2	2	315.764	2.449	50	30		DEEALP
NC(=[NH+]OC[C@@H]1CCOC1)c1ccccc1C[NH+]1CCCCC1	ZINC000072296234	401707704	/nfs/dbraw/zinc/70/77/04/401707704.db2.gz	RPMSEHBLWFABTN-OAHLLOKOSA-N	2	2	317.433	2.346	50	30		DEEALP
COCCC[N@H+](Cc1ccccc1C#N)C1CC[NH+](C)CC1	ZINC000072161010	401703243	/nfs/dbraw/zinc/70/32/43/401703243.db2.gz	ODWLUUSPUTUGBJ-UHFFFAOYSA-N	2	2	301.434	2.491	50	30		DEEALP
COCCC[N@@H+](Cc1ccccc1C#N)C1CC[NH+](C)CC1	ZINC000072161010	401703245	/nfs/dbraw/zinc/70/32/45/401703245.db2.gz	ODWLUUSPUTUGBJ-UHFFFAOYSA-N	2	2	301.434	2.491	50	30		DEEALP
C=CCOc1ccc(C[NH2+]CCC[NH+]2CCOCC2)cc1OC	ZINC000005019146	181191834	/nfs/dbraw/zinc/19/18/34/181191834.db2.gz	LJWSSCIDQMATJM-UHFFFAOYSA-N	2	2	320.433	2.072	50	30		DEEALP
[NH2+]=C(NC[C@H](c1cccnc1)[NH+]1CCCC1)N1CCCCC1	ZINC000170680595	355992387	/nfs/dbraw/zinc/99/23/87/355992387.db2.gz	DTXIHQRXTZNJPD-MRXNPFEDSA-N	2	2	301.438	2.019	50	30		DEEALP
Cc1cc(N2CC[NH+](Cc3ccc(C#N)cc3)CC2)nc(C)[nH+]1	ZINC000043532943	401938674	/nfs/dbraw/zinc/93/86/74/401938674.db2.gz	RNOVMXVOBGZSOM-UHFFFAOYSA-N	2	2	307.401	2.287	50	30		DEEALP
COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1	ZINC000095964363	402038005	/nfs/dbraw/zinc/03/80/05/402038005.db2.gz	VMEJVALDIXOOLE-HOTGVXAUSA-N	2	2	324.384	2.375	50	30		DEEALP
COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1	ZINC000095964363	402038009	/nfs/dbraw/zinc/03/80/09/402038009.db2.gz	VMEJVALDIXOOLE-HOTGVXAUSA-N	2	2	324.384	2.375	50	30		DEEALP
N#Cc1ccc(C[NH+]2CCC([NH2+][C@@H]3C=C[C@H](CO)C3)CC2)cc1	ZINC000097237708	402119661	/nfs/dbraw/zinc/11/96/61/402119661.db2.gz	DVYYCSAYCVFUDL-PKOBYXMFSA-N	2	2	311.429	2.049	50	30		DEEALP
OCC#Cc1csc(C[NH+]2CCC(Cn3cc[nH+]c3)CC2)c1	ZINC000097711658	402131082	/nfs/dbraw/zinc/13/10/82/402131082.db2.gz	WZXNRCMWOLBQCR-UHFFFAOYSA-N	2	2	315.442	2.201	50	30		DEEALP
C[NH+]=C(NCCc1cn2cccc(C)c2[nH+]1)N1CCC[C@H](C)C1	ZINC000086564081	639041549	/nfs/dbraw/zinc/04/15/49/639041549.db2.gz	GIXTXIIDDRECJY-AWEZNQCLSA-N	2	2	313.449	2.493	50	30		DEEALP
C[NH+](C)CCn1cc[nH+]c1C1CCN(c2cccc(C#N)n2)CC1	ZINC000091860475	193118777	/nfs/dbraw/zinc/11/87/77/193118777.db2.gz	HNYISBNYACTWOY-UHFFFAOYSA-N	2	2	324.432	2.095	50	30		DEEALP
Cc1c(C[NH2+]C2CC[NH+](Cc3ccncc3)CC2)cc(C#N)n1C	ZINC000058017123	184067782	/nfs/dbraw/zinc/06/77/82/184067782.db2.gz	RCWIFBVECSSQHF-UHFFFAOYSA-N	2	2	323.444	2.354	50	30		DEEALP
Cc1ccc(NC(=[NH2+])NC[C@@H](C(C)C)[NH+]2CCOCC2)cc1	ZINC000072272421	401705450	/nfs/dbraw/zinc/70/54/50/401705450.db2.gz	YPMRJNKQOCSAIN-INIZCTEOSA-N	2	2	304.438	2.078	50	30		DEEALP
CN(CC[N@H+](C)C1CC[NH+](C)CC1)Cc1cc(F)ccc1C#N	ZINC000096490446	402095729	/nfs/dbraw/zinc/09/57/29/402095729.db2.gz	DIYSYTQSLMOXHI-UHFFFAOYSA-N	2	2	318.440	2.155	50	30		DEEALP
CN(CC[N@@H+](C)C1CC[NH+](C)CC1)Cc1cc(F)ccc1C#N	ZINC000096490446	402095731	/nfs/dbraw/zinc/09/57/31/402095731.db2.gz	DIYSYTQSLMOXHI-UHFFFAOYSA-N	2	2	318.440	2.155	50	30		DEEALP
C=CCc1cc(C[N@@H+]2CCOC[C@@H](C[NH+](C)C)C2)ccc1OC	ZINC000670434988	540932654	/nfs/dbraw/zinc/93/26/54/540932654.db2.gz	JNIYUOLYSZLLCU-KRWDZBQOSA-N	2	2	318.461	2.434	50	30		DEEALP
C=CCc1cc(C[N@H+]2CCOC[C@@H](C[NH+](C)C)C2)ccc1OC	ZINC000670434988	540932655	/nfs/dbraw/zinc/93/26/55/540932655.db2.gz	JNIYUOLYSZLLCU-KRWDZBQOSA-N	2	2	318.461	2.434	50	30		DEEALP
CNc1cc(N2CCC[C@H]2C[NH2+]Cc2cccc(C#N)c2)nc[nH+]1	ZINC000075128726	401750569	/nfs/dbraw/zinc/75/05/69/401750569.db2.gz	GSRXOBGSAQCQEH-INIZCTEOSA-N	2	2	322.416	2.149	50	30		DEEALP
N#Cc1cccc(C[NH2+]C[C@@H](O)C[N@@H+]2CCc3ccccc3C2)c1	ZINC000030903517	401867348	/nfs/dbraw/zinc/86/73/48/401867348.db2.gz	PMWPWMBZQPIJBK-HXUWFJFHSA-N	2	2	321.424	2.067	50	30		DEEALP
N#Cc1cccc(C[NH2+]C[C@@H](O)C[N@H+]2CCc3ccccc3C2)c1	ZINC000030903517	401867350	/nfs/dbraw/zinc/86/73/50/401867350.db2.gz	PMWPWMBZQPIJBK-HXUWFJFHSA-N	2	2	321.424	2.067	50	30		DEEALP
N#Cc1ccc(C[NH2+]C[C@@H](O)C[N@@H+]2CCc3ccccc3C2)cc1	ZINC000048711458	402006829	/nfs/dbraw/zinc/00/68/29/402006829.db2.gz	OJWSTQMTMFEPMG-HXUWFJFHSA-N	2	2	321.424	2.067	50	30		DEEALP
N#Cc1ccc(C[NH2+]C[C@@H](O)C[N@H+]2CCc3ccccc3C2)cc1	ZINC000048711458	402006832	/nfs/dbraw/zinc/00/68/32/402006832.db2.gz	OJWSTQMTMFEPMG-HXUWFJFHSA-N	2	2	321.424	2.067	50	30		DEEALP
Cc1cc2[nH+]cn(C[C@@H](O)C[N@@H+](C)C[C@H](C)C#N)c2cc1C	ZINC000106574193	402214871	/nfs/dbraw/zinc/21/48/71/402214871.db2.gz	KITHJYFRUZBWCM-DOMZBBRYSA-N	2	2	300.406	2.106	50	30		DEEALP
Cc1cc2[nH+]cn(C[C@@H](O)C[N@H+](C)C[C@H](C)C#N)c2cc1C	ZINC000106574193	402214873	/nfs/dbraw/zinc/21/48/73/402214873.db2.gz	KITHJYFRUZBWCM-DOMZBBRYSA-N	2	2	300.406	2.106	50	30		DEEALP
CC[NH+](CC)[C@H](CNC(=[NH2+])N1CCSCC1)c1ccco1	ZINC000097001327	684054897	/nfs/dbraw/zinc/05/48/97/684054897.db2.gz	CSZYGVXDYWCDHH-CYBMUJFWSA-N	2	2	310.467	2.026	50	30		DEEALP
Cc1ccc(NC(=[NH2+])NC[C@H](C(C)C)[NH+]2CCOCC2)cc1	ZINC000072272422	401705717	/nfs/dbraw/zinc/70/57/17/401705717.db2.gz	YPMRJNKQOCSAIN-MRXNPFEDSA-N	2	2	304.438	2.078	50	30		DEEALP
Cc1cc2[nH+]cn(C[C@H](O)C[N@@H+](C)C[C@@H](C)C#N)c2cc1C	ZINC000065462351	525686609	/nfs/dbraw/zinc/68/66/09/525686609.db2.gz	KITHJYFRUZBWCM-SWLSCSKDSA-N	2	2	300.406	2.106	50	30		DEEALP
Cc1cc2[nH+]cn(C[C@H](O)C[N@H+](C)C[C@@H](C)C#N)c2cc1C	ZINC000065462351	525686614	/nfs/dbraw/zinc/68/66/14/525686614.db2.gz	KITHJYFRUZBWCM-SWLSCSKDSA-N	2	2	300.406	2.106	50	30		DEEALP
CNc1cc(N2CCC[C@H]2C[NH2+]Cc2ccc(C#N)cc2)nc[nH+]1	ZINC000072276610	191098774	/nfs/dbraw/zinc/09/87/74/191098774.db2.gz	RXLROIGDBISPLO-INIZCTEOSA-N	2	2	322.416	2.149	50	30		DEEALP
Cn1nccc1[C@H]1[C@H](C[NH2+]Cc2ccc(C#N)cc2)CCC[N@@H+]1C	ZINC000284708892	218144113	/nfs/dbraw/zinc/14/41/13/218144113.db2.gz	ZIPNPBITBNLXMN-PKOBYXMFSA-N	2	2	323.444	2.464	50	30		DEEALP
Cn1nccc1[C@H]1[C@H](C[NH2+]Cc2ccc(C#N)cc2)CCC[N@H+]1C	ZINC000284708892	218144115	/nfs/dbraw/zinc/14/41/15/218144115.db2.gz	ZIPNPBITBNLXMN-PKOBYXMFSA-N	2	2	323.444	2.464	50	30		DEEALP
N#C[C@@H]1CCC[N@H+](CCN2CC[NH+](Cc3ccccc3)CC2)C1	ZINC000244866682	225217915	/nfs/dbraw/zinc/21/79/15/225217915.db2.gz	WAOAEVKDZKSWOU-IBGZPJMESA-N	2	2	312.461	2.040	50	30		DEEALP
N#C[C@@H]1CCC[N@@H+](CCN2CC[NH+](Cc3ccccc3)CC2)C1	ZINC000244866682	225217919	/nfs/dbraw/zinc/21/79/19/225217919.db2.gz	WAOAEVKDZKSWOU-IBGZPJMESA-N	2	2	312.461	2.040	50	30		DEEALP
C=CCn1cc(C[NH2+]CCSCc2[nH]c[nH+]c2C)c(C)n1	ZINC000055212140	519280526	/nfs/dbraw/zinc/28/05/26/519280526.db2.gz	NVUPCFHKLRTBBN-UHFFFAOYSA-N	2	2	305.451	2.432	50	30		DEEALP
[NH2+]=C1NC(=[NH+]c2ccc(N3CCOCC3)cc2)c2ccccc21	ZINC000005687955	401730195	/nfs/dbraw/zinc/73/01/95/401730195.db2.gz	KSVUUIHWLGWYPR-UHFFFAOYSA-N	2	2	306.369	2.320	50	30		DEEALP
N#C[C@H]1CCC[N@H+](CCN2CC[NH+](Cc3ccccc3)CC2)C1	ZINC000244866683	534748499	/nfs/dbraw/zinc/74/84/99/534748499.db2.gz	WAOAEVKDZKSWOU-LJQANCHMSA-N	2	2	312.461	2.040	50	30		DEEALP
N#C[C@H]1CCC[N@@H+](CCN2CC[NH+](Cc3ccccc3)CC2)C1	ZINC000244866683	534748503	/nfs/dbraw/zinc/74/85/03/534748503.db2.gz	WAOAEVKDZKSWOU-LJQANCHMSA-N	2	2	312.461	2.040	50	30		DEEALP
C[C@H](CC[N@H+](C)Cc1ccc(C#CCO)s1)[NH+]1CCCC1	ZINC001506412243	1061953147	/nfs/dbraw/zinc/95/31/47/1061953147.db2.gz	ALOKHYBWFYBHDX-OAHLLOKOSA-N	2	2	306.475	2.398	50	30		DEEALP
C[C@H](CC[N@@H+](C)Cc1ccc(C#CCO)s1)[NH+]1CCCC1	ZINC001506412243	1061953175	/nfs/dbraw/zinc/95/31/75/1061953175.db2.gz	ALOKHYBWFYBHDX-OAHLLOKOSA-N	2	2	306.475	2.398	50	30		DEEALP
C[NH+]1CCN(c2ccc(NCc3ccc(C#N)cc3)[nH+]c2)CC1	ZINC000123251379	402118187	/nfs/dbraw/zinc/11/81/87/402118187.db2.gz	ILLUVAFRYANJRG-UHFFFAOYSA-N	2	2	307.401	2.317	50	30		DEEALP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[NH+](C)C)[C@H]3C[C@H]12	ZINC000020112136	277812997	/nfs/dbraw/zinc/81/29/97/277812997.db2.gz	YUNFFDLWPMBXIM-VYIWNADRSA-N	2	2	320.477	2.452	50	30	biogenic	DEEALP
C=CCC[C@@H](O)C[N@@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1	ZINC000096473598	402092836	/nfs/dbraw/zinc/09/28/36/402092836.db2.gz	UBZXLCKUKJEGDY-OAHLLOKOSA-N	2	2	314.433	2.402	50	30		DEEALP
C=CCC[C@@H](O)C[N@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1	ZINC000096473598	402092839	/nfs/dbraw/zinc/09/28/39/402092839.db2.gz	UBZXLCKUKJEGDY-OAHLLOKOSA-N	2	2	314.433	2.402	50	30		DEEALP
c1ccc(CN2CCS/C2=[NH+]/CCC[NH+]2CCOCC2)cc1	ZINC000111258132	684060993	/nfs/dbraw/zinc/06/09/93/684060993.db2.gz	LLMMHIQTKFRWQA-ISLYRVAYSA-N	2	2	319.474	2.314	50	30		DEEALP
Cc1c(C[NH2+]C2CC[NH+](Cc3ccccn3)CC2)cc(C#N)n1C	ZINC000057985114	184064645	/nfs/dbraw/zinc/06/46/45/184064645.db2.gz	UHIQEUMHSWDCQN-UHFFFAOYSA-N	2	2	323.444	2.354	50	30		DEEALP
COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1	ZINC000095964362	402037101	/nfs/dbraw/zinc/03/71/01/402037101.db2.gz	VMEJVALDIXOOLE-JKSUJKDBSA-N	2	2	324.384	2.375	50	30		DEEALP
COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1CCC[C@H](c2[nH]cc[nH+]2)C1	ZINC000095964362	402037103	/nfs/dbraw/zinc/03/71/03/402037103.db2.gz	VMEJVALDIXOOLE-JKSUJKDBSA-N	2	2	324.384	2.375	50	30		DEEALP
C=CCc1cc(C[N@@H+]2CCOC[C@H](C[NH+](C)C)C2)ccc1OC	ZINC000670434989	540932599	/nfs/dbraw/zinc/93/25/99/540932599.db2.gz	JNIYUOLYSZLLCU-QGZVFWFLSA-N	2	2	318.461	2.434	50	30		DEEALP
C=CCc1cc(C[N@H+]2CCOC[C@H](C[NH+](C)C)C2)ccc1OC	ZINC000670434989	540932601	/nfs/dbraw/zinc/93/26/01/540932601.db2.gz	JNIYUOLYSZLLCU-QGZVFWFLSA-N	2	2	318.461	2.434	50	30		DEEALP
C[NH+]=C(NCCCn1cc[nH+]c1)NCc1cc(C)c(F)c(C)c1	ZINC000097021898	684055080	/nfs/dbraw/zinc/05/50/80/684055080.db2.gz	UHXFLECTKXLQMN-UHFFFAOYSA-N	2	2	317.412	2.394	50	30		DEEALP
CNc1cc(N2CCC[C@@H]2C[NH2+]Cc2ccc(C#N)cc2)nc[nH+]1	ZINC000072276609	191098074	/nfs/dbraw/zinc/09/80/74/191098074.db2.gz	RXLROIGDBISPLO-MRXNPFEDSA-N	2	2	322.416	2.149	50	30		DEEALP
C[N@@H+]1CCCC[C@@H]1CN1CC[NH+](Cc2cc(C#N)cs2)CC1	ZINC000093148122	193208501	/nfs/dbraw/zinc/20/85/01/193208501.db2.gz	SBQUPNJHBALXCS-MRXNPFEDSA-N	2	2	318.490	2.222	50	30		DEEALP
C[N@H+]1CCCC[C@@H]1CN1CC[NH+](Cc2cc(C#N)cs2)CC1	ZINC000093148122	193208503	/nfs/dbraw/zinc/20/85/03/193208503.db2.gz	SBQUPNJHBALXCS-MRXNPFEDSA-N	2	2	318.490	2.222	50	30		DEEALP
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC[NH+](C)C)[C@H]3C[C@H]12	ZINC000020112138	277812458	/nfs/dbraw/zinc/81/24/58/277812458.db2.gz	YUNFFDLWPMBXIM-FSNPWBFUSA-N	2	2	320.477	2.452	50	30	biogenic	DEEALP
N#Cc1ccccc1C[N@H+]1C[C@H](CO)[C@H](C[NH+]2CCCCC2)C1	ZINC000091441276	193055976	/nfs/dbraw/zinc/05/59/76/193055976.db2.gz	YENXHYJGYXQANR-RTBURBONSA-N	2	2	313.445	2.084	50	30		DEEALP
N#Cc1ccccc1C[N@@H+]1C[C@H](CO)[C@H](C[NH+]2CCCCC2)C1	ZINC000091441276	193055978	/nfs/dbraw/zinc/05/59/78/193055978.db2.gz	YENXHYJGYXQANR-RTBURBONSA-N	2	2	313.445	2.084	50	30		DEEALP
N#Cc1cccc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)c1	ZINC000092039004	193146024	/nfs/dbraw/zinc/14/60/24/193146024.db2.gz	YRRMSOHLBJRBKZ-RTBURBONSA-N	2	2	313.445	2.084	50	30		DEEALP
N#Cc1cccc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)c1	ZINC000092039004	193146025	/nfs/dbraw/zinc/14/60/25/193146025.db2.gz	YRRMSOHLBJRBKZ-RTBURBONSA-N	2	2	313.445	2.084	50	30		DEEALP
c1ccc(CN2CCS/C2=[NH+]\CCC[NH+]2CCOCC2)cc1	ZINC000012633009	401789337	/nfs/dbraw/zinc/78/93/37/401789337.db2.gz	LLMMHIQTKFRWQA-ZCXUNETKSA-N	2	2	319.474	2.314	50	30		DEEALP
CC[NH+](CC)[C@@H](CNC(=[NH2+])N1CCSCC1)c1ccco1	ZINC000097001324	684054816	/nfs/dbraw/zinc/05/48/16/684054816.db2.gz	CSZYGVXDYWCDHH-ZDUSSCGKSA-N	2	2	310.467	2.026	50	30		DEEALP
C[NH+]=C(NCCCn1cc[nH+]c1)NCCSc1ccccc1	ZINC000095397545	641162307	/nfs/dbraw/zinc/16/23/07/641162307.db2.gz	ICNUTFNEJPTBHM-UHFFFAOYSA-N	2	2	317.462	2.231	50	30		DEEALP