smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCc1cc(C[N@H+](C)C[C@@]2(C)CC[NH+](C)C2)ccc1OC	ZINC000952961345	1096789581	/nfs/dbraw/zinc/78/95/81/1096789581.db2.gz	HODJHYQOHOJYHZ-IBGZPJMESA-N	2	1	302.462	3.197	50	30		DGEAMP
C=CCc1cc(C[N@@H+](C)C[C@@]2(C)CC[NH+](C)C2)ccc1OC	ZINC000952961345	1096789587	/nfs/dbraw/zinc/78/95/87/1096789587.db2.gz	HODJHYQOHOJYHZ-IBGZPJMESA-N	2	1	302.462	3.197	50	30		DGEAMP
C=CCc1cc(C[NH+](C)C[C@@]2(C)CC[N@H+](C)C2)ccc1OC	ZINC000952961345	1096789591	/nfs/dbraw/zinc/78/95/91/1096789591.db2.gz	HODJHYQOHOJYHZ-IBGZPJMESA-N	2	1	302.462	3.197	50	30		DGEAMP
C=CCc1cc(C[NH+](C)C[C@@]2(C)CC[N@@H+](C)C2)ccc1OC	ZINC000952961345	1096789596	/nfs/dbraw/zinc/78/95/96/1096789596.db2.gz	HODJHYQOHOJYHZ-IBGZPJMESA-N	2	1	302.462	3.197	50	30		DGEAMP
C=CCn1cc(C[N@@H+]2CCCC[C@H]2CC[NH+]2CCCC2)c(C)n1	ZINC000055281846	519278528	/nfs/dbraw/zinc/27/85/28/519278528.db2.gz	MDSBKAYGUMVXKS-IBGZPJMESA-N	2	1	316.493	3.218	50	30		DGEAMP
C=CCn1cc(C[N@H+]2CCCC[C@H]2CC[NH+]2CCCC2)c(C)n1	ZINC000055281846	519278535	/nfs/dbraw/zinc/27/85/35/519278535.db2.gz	MDSBKAYGUMVXKS-IBGZPJMESA-N	2	1	316.493	3.218	50	30		DGEAMP
C[C@@H](C[N@H+]1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1C[NH+](C)C	ZINC000328590165	434286754	/nfs/dbraw/zinc/28/67/54/434286754.db2.gz	ZAJMVRHGQCJBQF-ZNMIVQPWSA-N	2	1	321.465	3.012	50	30		DGEAMP
C[C@@H](C[N@@H+]1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1C[NH+](C)C	ZINC000328590165	434286772	/nfs/dbraw/zinc/28/67/72/434286772.db2.gz	ZAJMVRHGQCJBQF-ZNMIVQPWSA-N	2	1	321.465	3.012	50	30		DGEAMP
[NH2+]=C(NC[C@H](c1cccs1)[NH+]1CCCC1)Nc1ccccc1	ZINC000069350348	431176860	/nfs/dbraw/zinc/17/68/60/431176860.db2.gz	JDNHCIWILRRGDT-OAHLLOKOSA-N	2	1	314.458	3.121	50	30		DGEAMP
N#Cc1cccc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c1	ZINC000011035535	431472366	/nfs/dbraw/zinc/47/23/66/431472366.db2.gz	ISEORPMZOKFMOC-UHFFFAOYSA-N	2	1	305.425	3.312	50	30		DGEAMP
N#Cc1ccc(C[NH2+]C[C@@H]2CC[N@@H+](CCc3ccccc3)C2)cc1	ZINC000096403992	431945352	/nfs/dbraw/zinc/94/53/52/431945352.db2.gz	UMIVIWGDEFDJAB-NRFANRHFSA-N	2	1	319.452	3.212	50	30		DGEAMP
Cc1ccccc1NC(=[NH2+])NC[C@@H](C)[N@@H+]1CCc2ccccc2C1	ZINC000095948334	657492823	/nfs/dbraw/zinc/49/28/23/657492823.db2.gz	IKUVYHNCFOWBLN-MRXNPFEDSA-N	2	1	322.456	3.168	50	30		DGEAMP
Cc1ccccc1NC(=[NH2+])NC[C@@H](C)[N@H+]1CCc2ccccc2C1	ZINC000095948334	657492826	/nfs/dbraw/zinc/49/28/26/657492826.db2.gz	IKUVYHNCFOWBLN-MRXNPFEDSA-N	2	1	322.456	3.168	50	30		DGEAMP
N#Cc1ccc(C[NH2+]C[C@H]2CC[N@@H+](CCc3ccccc3)C2)cc1	ZINC000096403991	431945511	/nfs/dbraw/zinc/94/55/11/431945511.db2.gz	UMIVIWGDEFDJAB-OAQYLSRUSA-N	2	1	319.452	3.212	50	30		DGEAMP
C[NH+]=C(NC[C@H](c1cccc(OC)c1)[NH+](C)C)c1cccs1	ZINC000057991439	518568944	/nfs/dbraw/zinc/56/89/44/518568944.db2.gz	OCVPLNDJODRSIL-OAHLLOKOSA-N	2	1	317.458	3.026	50	30		DGEAMP
C=CCn1cc(C[N@@H+]2CCCC[C@@H]2CC[NH+]2CCCC2)c(C)n1	ZINC000055281843	519276808	/nfs/dbraw/zinc/27/68/08/519276808.db2.gz	MDSBKAYGUMVXKS-LJQANCHMSA-N	2	1	316.493	3.218	50	30		DGEAMP
C=CCn1cc(C[N@H+]2CCCC[C@@H]2CC[NH+]2CCCC2)c(C)n1	ZINC000055281843	519276813	/nfs/dbraw/zinc/27/68/13/519276813.db2.gz	MDSBKAYGUMVXKS-LJQANCHMSA-N	2	1	316.493	3.218	50	30		DGEAMP
CCN(CC)c1ccc(/C=[NH+]/[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)c(O)c1	ZINC000129363227	528293254	/nfs/dbraw/zinc/29/32/54/528293254.db2.gz	UTJCCVZLJRITEY-TZPTYAJZSA-N	2	1	317.477	3.386	50	30		DGEAMP
C[C@H](C[N@H+]1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1C[NH+](C)C	ZINC000328590164	434288906	/nfs/dbraw/zinc/28/89/06/434288906.db2.gz	ZAJMVRHGQCJBQF-QLFBSQMISA-N	2	1	321.465	3.012	50	30		DGEAMP
C[C@H](C[N@@H+]1C[C@H](C)C[C@H](C)C1)NC(=O)c1occc1C[NH+](C)C	ZINC000328590164	434288918	/nfs/dbraw/zinc/28/89/18/434288918.db2.gz	ZAJMVRHGQCJBQF-QLFBSQMISA-N	2	1	321.465	3.012	50	30		DGEAMP
CCN(CC)c1ccc(/C=[NH+]/[C@@H]2C[N@H+](C(C)C)C[C@H]2C)c(O)c1	ZINC000246293217	432116438	/nfs/dbraw/zinc/11/64/38/432116438.db2.gz	UTJCCVZLJRITEY-OYABHWKLSA-N	2	1	317.477	3.386	50	30		DGEAMP
N#Cc1ccc(C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000052635920	431957205	/nfs/dbraw/zinc/95/72/05/431957205.db2.gz	QFZQDXRJXXWQTR-UHFFFAOYSA-N	2	1	305.425	3.312	50	30		DGEAMP
CC(C)[N@H+]1CC[C@@H](CN2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000299798373	334258164	/nfs/dbraw/zinc/25/81/64/334258164.db2.gz	SRAWJUMIBUAJFC-SFHVURJKSA-N	2	1	311.473	3.274	50	30		DGEAMP
CC(C)[N@@H+]1CC[C@@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000299798373	334258165	/nfs/dbraw/zinc/25/81/65/334258165.db2.gz	SRAWJUMIBUAJFC-SFHVURJKSA-N	2	1	311.473	3.274	50	30		DGEAMP
CC(C)[N@H+]1CC[C@@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000299798373	334258166	/nfs/dbraw/zinc/25/81/66/334258166.db2.gz	SRAWJUMIBUAJFC-SFHVURJKSA-N	2	1	311.473	3.274	50	30		DGEAMP
C=C(C)CN1CC[NH+](Cc2cccc([C@@H](C)[NH+](C)C)c2)CC1	ZINC001704351315	1202522438	/nfs/dbraw/zinc/52/24/38/1202522438.db2.gz	GYXVOGOAFCVGHZ-QGZVFWFLSA-N	2	1	301.478	3.003	50	30		DGEAMP
Cc1c[nH+]c(C)n1C[C@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1	ZINC000575547768	1092047429	/nfs/dbraw/zinc/04/74/29/1092047429.db2.gz	WHHHSCVGXHRODO-IBGZPJMESA-N	2	1	308.429	3.284	50	30		DGEAMP
[NH2+]=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)Nc1ccccc1	ZINC000069350347	431177650	/nfs/dbraw/zinc/17/76/50/431177650.db2.gz	JDNHCIWILRRGDT-HNNXBMFYSA-N	2	1	314.458	3.121	50	30		DGEAMP
CC(C)[N@H+]1CC[C@H](CN2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000299798370	334258168	/nfs/dbraw/zinc/25/81/68/334258168.db2.gz	SRAWJUMIBUAJFC-GOSISDBHSA-N	2	1	311.473	3.274	50	30		DGEAMP
CC(C)[N@@H+]1CC[C@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000299798370	334258169	/nfs/dbraw/zinc/25/81/69/334258169.db2.gz	SRAWJUMIBUAJFC-GOSISDBHSA-N	2	1	311.473	3.274	50	30		DGEAMP
CC(C)[N@H+]1CC[C@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000299798370	334258170	/nfs/dbraw/zinc/25/81/70/334258170.db2.gz	SRAWJUMIBUAJFC-GOSISDBHSA-N	2	1	311.473	3.274	50	30		DGEAMP
CC[N@@H+]1CCC[C@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000215516119	333386904	/nfs/dbraw/zinc/38/69/04/333386904.db2.gz	RVFFLTPLKBWCOB-SFHVURJKSA-N	2	1	311.473	3.276	50	30		DGEAMP
CC[N@H+]1CCC[C@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000215516119	333386906	/nfs/dbraw/zinc/38/69/06/333386906.db2.gz	RVFFLTPLKBWCOB-SFHVURJKSA-N	2	1	311.473	3.276	50	30		DGEAMP
Cc1[nH+]ccn1-c1ccc(C[NH2+]Cc2cccc(C#N)c2)cc1F	ZINC000058114079	184076188	/nfs/dbraw/zinc/07/61/88/184076188.db2.gz	QOOQNPPGWSBLMO-UHFFFAOYSA-N	2	1	320.371	3.481	50	30		DGEAMP
N#Cc1ccccc1-c1ccc(C[N@@H+]2[C@@H]3CC[C@H]2C[NH2+]CC3)o1	ZINC000065426769	184342832	/nfs/dbraw/zinc/34/28/32/184342832.db2.gz	MJQUZXDULIHEJL-CVEARBPZSA-N	2	1	307.397	3.145	50	30		DGEAMP
N#Cc1ccccc1-c1ccc(C[N@H+]2[C@@H]3CC[C@H]2C[NH2+]CC3)o1	ZINC000065426769	184342833	/nfs/dbraw/zinc/34/28/33/184342833.db2.gz	MJQUZXDULIHEJL-CVEARBPZSA-N	2	1	307.397	3.145	50	30		DGEAMP
CC[N@@H+]1CCC[C@@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000215516167	333386858	/nfs/dbraw/zinc/38/68/58/333386858.db2.gz	RVFFLTPLKBWCOB-GOSISDBHSA-N	2	1	311.473	3.276	50	30		DGEAMP
CC[N@H+]1CCC[C@@H](C[NH+]2CCC(C#N)(c3ccccc3)CC2)C1	ZINC000215516167	333386859	/nfs/dbraw/zinc/38/68/59/333386859.db2.gz	RVFFLTPLKBWCOB-GOSISDBHSA-N	2	1	311.473	3.276	50	30		DGEAMP
C[N@@H+]1CCCC[C@H]1CC[NH+]1CCC(C#N)(c2ccccc2)CC1	ZINC000299773965	334257900	/nfs/dbraw/zinc/25/79/00/334257900.db2.gz	HAWKMFCJENWZET-IBGZPJMESA-N	2	1	311.473	3.418	50	30		DGEAMP
C[N@H+]1CCCC[C@H]1CC[NH+]1CCC(C#N)(c2ccccc2)CC1	ZINC000299773965	334257903	/nfs/dbraw/zinc/25/79/03/334257903.db2.gz	HAWKMFCJENWZET-IBGZPJMESA-N	2	1	311.473	3.418	50	30		DGEAMP
Cc1cc2c(cc1C)NC1(CC[NH2+]CC1)C(=[NH+]C(C)(C)C)N2	ZINC000032918780	301437758	/nfs/dbraw/zinc/43/77/58/301437758.db2.gz	ZRDBXFSTCZIHPP-UHFFFAOYSA-N	2	1	300.450	3.460	50	30		DGEAMP
C=C(C)CN1CC[NH+](Cc2cccc([C@H](C)[NH+](C)C)c2)CC1	ZINC001704351313	1202522667	/nfs/dbraw/zinc/52/26/67/1202522667.db2.gz	GYXVOGOAFCVGHZ-KRWDZBQOSA-N	2	1	301.478	3.003	50	30		DGEAMP
Cc1cccc(NC[C@@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)[nH+]1	ZINC000237748146	202346282	/nfs/dbraw/zinc/34/62/82/202346282.db2.gz	ISORVXAKJQYEBL-SFHVURJKSA-N	2	1	306.413	3.196	50	30		DGEAMP
Cc1cccc(NC[C@@H]2CC[N@@H+](Cc3cccc(C#N)c3)C2)[nH+]1	ZINC000237748146	202346286	/nfs/dbraw/zinc/34/62/86/202346286.db2.gz	ISORVXAKJQYEBL-SFHVURJKSA-N	2	1	306.413	3.196	50	30		DGEAMP
Cc1c[nH+]c(C)n1C[C@@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1	ZINC000575547769	1092046874	/nfs/dbraw/zinc/04/68/74/1092046874.db2.gz	WHHHSCVGXHRODO-LJQANCHMSA-N	2	1	308.429	3.284	50	30		DGEAMP
C=C(C)C[NH+]1CCC([NH2+][C@H](C)Cc2ccccc2OC)CC1	ZINC000095422050	185360727	/nfs/dbraw/zinc/36/07/27/185360727.db2.gz	BAYPAWVEHVFSGO-MRXNPFEDSA-N	2	1	302.462	3.256	50	30		DGEAMP
Cc1[nH+]ccn1CC[N@@H+](C)Cc1ccc(-c2ccccc2C#N)o1	ZINC000215736217	432644463	/nfs/dbraw/zinc/64/44/63/432644463.db2.gz	LQXMGULCFQDJFK-UHFFFAOYSA-N	2	1	320.396	3.455	50	30		DGEAMP
Cc1[nH+]ccn1CC[N@H+](C)Cc1ccc(-c2ccccc2C#N)o1	ZINC000215736217	432644465	/nfs/dbraw/zinc/64/44/65/432644465.db2.gz	LQXMGULCFQDJFK-UHFFFAOYSA-N	2	1	320.396	3.455	50	30		DGEAMP
C[NH+]=C(NC[C@@H](c1cccc(OC)c1)[NH+](C)C)c1cccs1	ZINC000057991437	518570272	/nfs/dbraw/zinc/57/02/72/518570272.db2.gz	OCVPLNDJODRSIL-HNNXBMFYSA-N	2	1	317.458	3.026	50	30		DGEAMP
C=CCn1cc(C[NH2+]Cc2ccccc2-n2cc[nH+]c2C)c(C)n1	ZINC000055280861	519280320	/nfs/dbraw/zinc/28/03/20/519280320.db2.gz	USAXEENDHIJCRR-UHFFFAOYSA-N	2	1	321.428	3.161	50	30		DGEAMP
CCN(CC)c1ccc(/C=[NH+]\[C@@H]2C[N@H+](C(C)C)C[C@@H]2C)c(O)c1	ZINC000255273920	659021966	/nfs/dbraw/zinc/02/19/66/659021966.db2.gz	UTJCCVZLJRITEY-LEJVGTRYSA-N	2	1	317.477	3.386	50	30		DGEAMP
C=CCc1cc(C[N@H+](C)C[C@]2(C)CC[NH+](C)C2)ccc1OC	ZINC000952961346	1096788942	/nfs/dbraw/zinc/78/89/42/1096788942.db2.gz	HODJHYQOHOJYHZ-LJQANCHMSA-N	2	1	302.462	3.197	50	30		DGEAMP
C=CCc1cc(C[N@@H+](C)C[C@]2(C)CC[NH+](C)C2)ccc1OC	ZINC000952961346	1096788948	/nfs/dbraw/zinc/78/89/48/1096788948.db2.gz	HODJHYQOHOJYHZ-LJQANCHMSA-N	2	1	302.462	3.197	50	30		DGEAMP
C=CCc1cc(C[NH+](C)C[C@]2(C)CC[N@H+](C)C2)ccc1OC	ZINC000952961346	1096788955	/nfs/dbraw/zinc/78/89/55/1096788955.db2.gz	HODJHYQOHOJYHZ-LJQANCHMSA-N	2	1	302.462	3.197	50	30		DGEAMP
C=CCc1cc(C[NH+](C)C[C@]2(C)CC[N@@H+](C)C2)ccc1OC	ZINC000952961346	1096788963	/nfs/dbraw/zinc/78/89/63/1096788963.db2.gz	HODJHYQOHOJYHZ-LJQANCHMSA-N	2	1	302.462	3.197	50	30		DGEAMP
C[C@H]1CN(Cc2ccccc2)CC[C@H]1[N@@H+](C)Cc1ccc(C#N)o1	ZINC000108488390	431145833	/nfs/dbraw/zinc/14/58/33/431145833.db2.gz	BBKRPTYKAMVLCT-OXJNMPFZSA-N	2	1	323.440	3.494	50	30		DGEAMP
Cc1[nH+]ccn1CCC[NH+]1CCC(C#N)(c2ccccc2)CC1	ZINC000244594215	432821957	/nfs/dbraw/zinc/82/19/57/432821957.db2.gz	DIMITCFYUUSGIK-UHFFFAOYSA-N	2	1	308.429	3.139	50	30		DGEAMP
Cc1ccccc1NC(=[NH2+])NC[C@H](C)[N@@H+]1CCc2ccccc2C1	ZINC000095948335	657492594	/nfs/dbraw/zinc/49/25/94/657492594.db2.gz	IKUVYHNCFOWBLN-INIZCTEOSA-N	2	1	322.456	3.168	50	30		DGEAMP
Cc1ccccc1NC(=[NH2+])NC[C@H](C)[N@H+]1CCc2ccccc2C1	ZINC000095948335	657492604	/nfs/dbraw/zinc/49/26/04/657492604.db2.gz	IKUVYHNCFOWBLN-INIZCTEOSA-N	2	1	322.456	3.168	50	30		DGEAMP
C=CCc1cc(C[NH+]2CCN(c3cc[nH+]cc3)CC2)ccc1OC	ZINC000065373609	184330781	/nfs/dbraw/zinc/33/07/81/184330781.db2.gz	NIXKZOCSKOXVIJ-UHFFFAOYSA-N	2	1	323.440	3.141	50	30		DGEAMP
C[NH+](C)C[C@@H]1[C@H]2C[N@H+](Cc3ccc(-c4ccccc4C#N)o3)C[C@H]21	ZINC000102664581	431996257	/nfs/dbraw/zinc/99/62/57/431996257.db2.gz	DLNZJIJRDMVBDZ-LDLYASANSA-N	2	1	321.424	3.058	50	30		DGEAMP
C[N@@H+]1CCCC[C@@H]1CC[NH+]1CCC(C#N)(c2ccccc2)CC1	ZINC000299773967	334258055	/nfs/dbraw/zinc/25/80/55/334258055.db2.gz	HAWKMFCJENWZET-LJQANCHMSA-N	2	1	311.473	3.418	50	30		DGEAMP
C[N@H+]1CCCC[C@@H]1CC[NH+]1CCC(C#N)(c2ccccc2)CC1	ZINC000299773967	334258057	/nfs/dbraw/zinc/25/80/57/334258057.db2.gz	HAWKMFCJENWZET-LJQANCHMSA-N	2	1	311.473	3.418	50	30		DGEAMP
N#Cc1cccc(C[NH2+]C[C@H]2CC[N@@H+](CCc3ccccc3)C2)c1	ZINC000096403993	431945803	/nfs/dbraw/zinc/94/58/03/431945803.db2.gz	CKADLNIWGLDUCP-OAQYLSRUSA-N	2	1	319.452	3.212	50	30		DGEAMP
C=C(C)C[NH+]1CCC([NH2+][C@@H](C)Cc2ccccc2OC)CC1	ZINC000095422049	185360640	/nfs/dbraw/zinc/36/06/40/185360640.db2.gz	BAYPAWVEHVFSGO-INIZCTEOSA-N	2	1	302.462	3.256	50	30		DGEAMP
Cc1cccc(NC[C@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)[nH+]1	ZINC000237749051	202346574	/nfs/dbraw/zinc/34/65/74/202346574.db2.gz	ISORVXAKJQYEBL-GOSISDBHSA-N	2	1	306.413	3.196	50	30		DGEAMP
Cc1cccc(NC[C@H]2CC[N@@H+](Cc3cccc(C#N)c3)C2)[nH+]1	ZINC000237749051	202346577	/nfs/dbraw/zinc/34/65/77/202346577.db2.gz	ISORVXAKJQYEBL-GOSISDBHSA-N	2	1	306.413	3.196	50	30		DGEAMP
N#Cc1cccc(C[NH2+]C[C@@H]2CC[N@@H+](CCc3ccccc3)C2)c1	ZINC000096403994	431945403	/nfs/dbraw/zinc/94/54/03/431945403.db2.gz	CKADLNIWGLDUCP-NRFANRHFSA-N	2	1	319.452	3.212	50	30		DGEAMP
CCN(CC)c1ccc(/C=[NH+]\[C@@H]2C[N@H+](C(C)C)C[C@H]2C)c(O)c1	ZINC000255273919	659021897	/nfs/dbraw/zinc/02/18/97/659021897.db2.gz	UTJCCVZLJRITEY-CSXOVNKWSA-N	2	1	317.477	3.386	50	30		DGEAMP