smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@@](C)(C#N)NC(=O)C[NH2+]CC1CC[NH+](C[C@H](C)O)CC1	ZINC000069569043	519807605	/nfs/dbraw/zinc/80/76/05/519807605.db2.gz	OXAKLDUHRWRDPK-WMLDXEAASA-N	2	0	324.469	0.723	50	30		DCEARP
[NH2+]=C(NCC1(C[NH+]2CCOCC2)CCCCC1)N1CCOCC1	ZINC000095964291	415568443	/nfs/dbraw/zinc/56/84/43/415568443.db2.gz	SBYFLZYYLWRIHG-UHFFFAOYSA-N	2	0	324.469	0.916	50	30		DCEARP
CNC(NCCCN1CC[NH+](Cc2ccccc2)CC1)=[NH+]C	ZINC000195529772	416326799	/nfs/dbraw/zinc/32/67/99/416326799.db2.gz	JTDFJTMVKKWDQP-UHFFFAOYSA-N	2	0	303.454	0.989	50	30		DCEARP
C[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)CC1CC[NH+](CCO)CC1	ZINC000069628256	522496175	/nfs/dbraw/zinc/49/61/75/522496175.db2.gz	WFARXDIMZSTCAT-QGZVFWFLSA-N	2	0	322.453	0.431	50	30		DCEARP
C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(=O)N(CC[NH+](C)C)CC1	ZINC000584884446	396631559	/nfs/dbraw/zinc/63/15/59/396631559.db2.gz	UDHNYUPJBYEWNA-HNNXBMFYSA-N	2	0	322.453	0.259	50	30		DCEARP
C=CCn1nc(C(=O)NC[C@@H]2CC[N@@H+](CC)C2)c2c1CC[NH2+]C2	ZINC000299760809	416064533	/nfs/dbraw/zinc/06/45/33/416064533.db2.gz	RJSPWQWDVJUNGF-ZDUSSCGKSA-N	2	0	317.437	0.786	50	30		DCEARP
COCCOCCCNC(NC[C@H]1CCC[N@@H+]1C)=[NH+]C1CC1	ZINC000076016564	396192278	/nfs/dbraw/zinc/19/22/78/396192278.db2.gz	HFKQUWONYPDSOZ-OAHLLOKOSA-N	2	0	312.458	0.831	50	30		DCEARP
COCCNC(=[NH2+])NCCN1CC[NH+](Cc2ccccc2)CC1	ZINC000058157788	522830286	/nfs/dbraw/zinc/83/02/86/522830286.db2.gz	WIGJCIURJNQSFF-UHFFFAOYSA-N	2	0	319.453	0.355	50	30		DCEARP
C=CCNC(=[NH2+])NCCN1CC[NH+](Cc2ccccc2)CC1	ZINC000058157798	518684002	/nfs/dbraw/zinc/68/40/02/518684002.db2.gz	UNBZWJLTVZKLRR-UHFFFAOYSA-N	2	0	301.438	0.895	50	30		DCEARP
CC(C)[C@@](C)(C#N)NC(=O)C[NH2+]CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000069569040	184527222	/nfs/dbraw/zinc/52/72/22/184527222.db2.gz	OXAKLDUHRWRDPK-RHSMWYFYSA-N	2	0	324.469	0.723	50	30		DCEARP
C#CC[NH+]1CCC(C(=O)N(CC[NH+](C)C)C[C@@H]2CCCO2)CC1	ZINC000069874728	396094011	/nfs/dbraw/zinc/09/40/11/396094011.db2.gz	LBLVIIRHWBWWJN-KRWDZBQOSA-N	2	0	321.465	0.901	50	30		DCEARP
CN1CCN(c2c(C#N)c3c(c4nncn42)CN(C)CC3)CC1	ZINC000013735956	415149931	/nfs/dbraw/zinc/14/99/31/415149931.db2.gz	DXHKNZYSUYWLGT-UHFFFAOYSA-N	2	0	311.393	0.341	50	30		DCEARP
C=CC[NH+]1CCC[C@H]1C(=O)N1CCC2(CC1)C[N@@H+](C)CCN2C	ZINC000067755229	396032412	/nfs/dbraw/zinc/03/24/12/396032412.db2.gz	CTBKLWJZIWSUSC-INIZCTEOSA-N	2	0	320.481	0.875	50	30		DCEARP
CCNC(NCc1ccc(N2CC[NH+](C)CC2)nc1)=[NH+]CC	ZINC000170610555	416027003	/nfs/dbraw/zinc/02/70/03/416027003.db2.gz	ZSMHRIONRWUXJN-UHFFFAOYSA-N	2	0	304.442	0.908	50	30		DCEARP
C[NH+]=C(NCCC[NH+]1CCCCCC1)NCCNC(=O)C1CC1	ZINC000073938642	396153522	/nfs/dbraw/zinc/15/35/22/396153522.db2.gz	ZFCQHPLFXBBIEV-UHFFFAOYSA-N	2	0	323.485	0.944	50	30		DCEARP
N#CC1(c2ccccc2)CCN(C(=O)C23C[NH2+]CC2C[NH2+]C3)CC1	ZINC000065506015	526439462	/nfs/dbraw/zinc/43/94/62/526439462.db2.gz	LHWAGEBUFVCOLU-UHFFFAOYSA-N	2	0	324.428	0.879	50	30		DCEARP
[NH2+]=C(NCCN1CC[NH+](Cc2ccccc2)CC1)NC1CC1	ZINC000058184992	526800766	/nfs/dbraw/zinc/80/07/66/526800766.db2.gz	CNGMYELPGLUXIB-UHFFFAOYSA-N	2	0	301.438	0.871	50	30		DCEARP
C[NH+](C)CCC[NH2+]CCCNC(=O)c1ccc(/C=N/O)nc1	ZINC000002323305	395681420	/nfs/dbraw/zinc/68/14/20/395681420.db2.gz	FIFCRIAIYRCYBB-XDHOZWIPSA-N	2	0	307.398	0.551	50	30		DCEARP
C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)N(C)C(C)(C)C#N)CC1	ZINC000075603074	396182637	/nfs/dbraw/zinc/18/26/37/396182637.db2.gz	BWNNMIJGSWQVMB-CQSZACIVSA-N	2	0	324.469	0.772	50	30		DCEARP
C#CC[NH+]1CCC(C(=O)N(CC[NH+](C)C)C[C@H]2CCCO2)CC1	ZINC000069874738	277687316	/nfs/dbraw/zinc/68/73/16/277687316.db2.gz	LBLVIIRHWBWWJN-QGZVFWFLSA-N	2	0	321.465	0.901	50	30		DCEARP
C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCC([NH+]2CCOCC2)CC1	ZINC000820478085	758141184	/nfs/dbraw/zinc/14/11/84/758141184.db2.gz	SROXHTFRAXYMNY-INIZCTEOSA-N	2	0	307.438	0.960	50	30		DCEARP
COCCOCCCNC(NC[C@@H]1CCC[N@@H+]1C)=[NH+]C1CC1	ZINC000076016566	396192014	/nfs/dbraw/zinc/19/20/14/396192014.db2.gz	HFKQUWONYPDSOZ-HNNXBMFYSA-N	2	0	312.458	0.831	50	30		DCEARP
CC[NH+]1CCN(CCNC(=[NH2+])NCCc2ccccn2)CC1	ZINC000075127900	396176830	/nfs/dbraw/zinc/17/68/30/396176830.db2.gz	XYTHUZDERGACTI-UHFFFAOYSA-N	2	0	304.442	0.166	50	30		DCEARP
CC(C)[C@](C)(C#N)NC(=O)C[NH2+]CC1CC[NH+](C[C@@H](C)O)CC1	ZINC000069569041	519828876	/nfs/dbraw/zinc/82/88/76/519828876.db2.gz	OXAKLDUHRWRDPK-PBHICJAKSA-N	2	0	324.469	0.723	50	30		DCEARP
C=CC[NH+]1CCC[C@@H]1C(=O)N1CCC2(CC1)C[N@@H+](C)CCN2C	ZINC000106726852	415645250	/nfs/dbraw/zinc/64/52/50/415645250.db2.gz	CTBKLWJZIWSUSC-MRXNPFEDSA-N	2	0	320.481	0.875	50	30		DCEARP
CC(C)C[N@@H+]1CCO[C@H](CNC(=[NH2+])NCCc2ccccn2)C1	ZINC000072272408	396129204	/nfs/dbraw/zinc/12/92/04/396129204.db2.gz	FHRXWAKEDJOUSO-MRXNPFEDSA-N	2	0	319.453	0.885	50	30		DCEARP
C[C@H](O)C[NH+]1CCC(C[N@H+](C)CC(=O)N(C)C(C)(C)C#N)CC1	ZINC000075603072	396182677	/nfs/dbraw/zinc/18/26/77/396182677.db2.gz	BWNNMIJGSWQVMB-AWEZNQCLSA-N	2	0	324.469	0.772	50	30		DCEARP
CC(C)C[N@@H+]1CCO[C@@H](CNC(=[NH2+])NCCc2ccccn2)C1	ZINC000072272409	396129000	/nfs/dbraw/zinc/12/90/00/396129000.db2.gz	FHRXWAKEDJOUSO-INIZCTEOSA-N	2	0	319.453	0.885	50	30		DCEARP
CN(CCC[NH+](C)C)CCC[N@H+](C)CCCNC(=O)/C=N\O	ZINC000004996921	395682645	/nfs/dbraw/zinc/68/26/45/395682645.db2.gz	PURLMGIPJHBORD-VKAVYKQESA-N	2	0	315.462	0.158	50	30		DCEARP
CC(C)[C@](C)(C#N)NC(=O)C[NH2+]CC1CC[NH+](C[C@H](C)O)CC1	ZINC000069569045	519828890	/nfs/dbraw/zinc/82/88/90/519828890.db2.gz	OXAKLDUHRWRDPK-YOEHRIQHSA-N	2	0	324.469	0.723	50	30		DCEARP
C=CCn1nc(C(=O)NC[C@H]2CC[N@@H+](CC)C2)c2c1CC[NH2+]C2	ZINC000299760802	416064946	/nfs/dbraw/zinc/06/49/46/416064946.db2.gz	RJSPWQWDVJUNGF-CYBMUJFWSA-N	2	0	317.437	0.786	50	30		DCEARP
CN1CCN(c2ccc(/C=N/NC(N)=S)cc2[N+](=O)[O-])CC1	ZINC000005015074	415128524	/nfs/dbraw/zinc/12/85/24/415128524.db2.gz	IJTMYDCKEPZMKZ-OQLLNIDSSA-N	2	0	322.394	0.514	50	30		DCEARP
C[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)CC1CC[NH+](CCO)CC1	ZINC000069628260	522494553	/nfs/dbraw/zinc/49/45/53/522494553.db2.gz	WFARXDIMZSTCAT-KRWDZBQOSA-N	2	0	322.453	0.431	50	30		DCEARP
C[NH+](C)C[C@@H]1CC[N@H+](Cc2cc(C#CCO)cs2)C[C@H]1O	ZINC000584888624	396633509	/nfs/dbraw/zinc/63/35/09/396633509.db2.gz	IRBIKODZVMNDML-GOEBONIOSA-N	2	0	308.447	0.836	50	30		DCEARP
CN(C)C(=[NH+]CCC[NH+]1CCN(c2ncccn2)CC1)N(C)C	ZINC000253419598	416334796	/nfs/dbraw/zinc/33/47/96/416334796.db2.gz	FZWPGQJOTQSSNX-UHFFFAOYSA-N	2	0	319.457	0.468	50	30		DCEARP