smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](C1CC[NH+](Cc2cc(C#N)n(C)c2)CC1)[NH+]1CCCC1	ZINC000072439166	426015279	/nfs/dbraw/zinc/01/52/79/426015279.db2.gz	FSHRDAMZUFQOCB-OAHLLOKOSA-N	2	0	300.450	2.593	50	30		DFEARP
[NH2+]=C(NC[C@@H]1CCC[N@H+](Cc2cccs2)C1)N1CCCCC1	ZINC000075127933	398787989	/nfs/dbraw/zinc/78/79/89/398787989.db2.gz	BOIGEZKTHNADOO-HNNXBMFYSA-N	2	0	320.506	2.761	50	30		DFEARP
COc1ccc(/C=[NH+]/CC[C@]2(O)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1	ZINC000006576983	181355978	/nfs/dbraw/zinc/35/59/78/181355978.db2.gz	WOAIYBQMKKZABM-ZEROTVIDSA-N	2	0	304.434	2.595	50	30		DFEARP
C=CCOc1ccc(C[NH2+]CC2CC[NH2+]CC2)cc1OCC	ZINC000016578468	182050340	/nfs/dbraw/zinc/05/03/40/182050340.db2.gz	WKAXEVQJGRDTDZ-UHFFFAOYSA-N	2	0	304.434	2.739	50	30		DFEARP
C[C@@H]1C[NH+](CCCNC(=[NH2+])Nc2ccccc2Cl)C[C@@H](C)O1	ZINC000072272420	426012057	/nfs/dbraw/zinc/01/20/57/426012057.db2.gz	CKMJIAPWUHZHLN-CHWSQXEVSA-N	2	0	324.856	2.566	50	30		DFEARP
CC(C)C[NH+](CC#C[C@@H](CO)[NH2+]Cc1ccccc1)CC(C)C	ZINC000002199443	180915306	/nfs/dbraw/zinc/91/53/06/180915306.db2.gz	POXNNRIKOHTPIC-FQEVSTJZSA-N	2	0	316.489	2.755	50	30		DFEARP
CCn1cc(C[NH+]2CCC(C3CC[NH+](C)CC3)CC2)cc1C#N	ZINC000072138786	191047812	/nfs/dbraw/zinc/04/78/12/191047812.db2.gz	VAZXGKFOQJZVEB-UHFFFAOYSA-N	2	0	314.477	2.933	50	30		DFEARP
C=C(C)CC[C@@H](C)[N@H+]1CCC(=O)N(CC[NH+]2CCCCC2)CC1	ZINC000011965450	425716870	/nfs/dbraw/zinc/71/68/70/425716870.db2.gz	HWUWPRFVYJPSSW-GOSISDBHSA-N	2	0	321.509	2.751	50	30		DFEARP
C[N+]1(CC#Cc2ccc(C#CC[N+]3(C)CCCC3)cc2)CCCC1	ZINC000067319154	425909685	/nfs/dbraw/zinc/90/96/85/425909685.db2.gz	BYBAETQMVHCNRJ-UHFFFAOYSA-N	2	0	322.496	2.870	50	30		DFEARP
C=CCNC(NCc1cccs1)=[NH+]C[C@H]1CC[N@@H+](C(C)C)C1	ZINC000069617306	518822106	/nfs/dbraw/zinc/82/21/06/518822106.db2.gz	IFCJACCNCSCPSW-OAHLLOKOSA-N	2	0	320.506	2.700	50	30		DFEARP
N#Cc1cccc(-n2cccc2C[N@H+]2CCC[C@@H](CC[NH3+])C2)c1	ZINC000071754378	191025103	/nfs/dbraw/zinc/02/51/03/191025103.db2.gz	RXDALJMTFGJOLL-INIZCTEOSA-N	2	0	308.429	2.910	50	30		DFEARP
COc1ccc(/C=[NH+]/CC[C@]2(O)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1	ZINC000006576981	181356081	/nfs/dbraw/zinc/35/60/81/181356081.db2.gz	WOAIYBQMKKZABM-GJWLXIKTSA-N	2	0	304.434	2.595	50	30		DFEARP
C[C@@H](C1CC[NH+](Cc2cc(C#N)n(C)c2)CC1)[NH+]1CCCC1	ZINC000072439164	191168063	/nfs/dbraw/zinc/16/80/63/191168063.db2.gz	FSHRDAMZUFQOCB-HNNXBMFYSA-N	2	0	300.450	2.593	50	30		DFEARP
[NH2+]=C(NC[C@H]1CCC[N@H+](Cc2cccs2)C1)N1CCCCC1	ZINC000075127931	398788148	/nfs/dbraw/zinc/78/81/48/398788148.db2.gz	BOIGEZKTHNADOO-OAHLLOKOSA-N	2	0	320.506	2.761	50	30		DFEARP
c1cc[n+](NC(NC2CCCCC2)=[NH+]C2CCCCC2)cc1	ZINC000004671183	526451563	/nfs/dbraw/zinc/45/15/63/526451563.db2.gz	AVRHRVCSQZHTPI-UHFFFAOYSA-N	2	0	301.458	2.938	50	30		DFEARP
CC(C)C[NH+](CC#C[C@H](CO)[NH2+]Cc1ccccc1)CC(C)C	ZINC000002199444	425590310	/nfs/dbraw/zinc/59/03/10/425590310.db2.gz	POXNNRIKOHTPIC-HXUWFJFHSA-N	2	0	316.489	2.755	50	30		DFEARP
N#Cc1cccc(-n2cccc2C[N@H+]2CCC[C@H](CC[NH3+])C2)c1	ZINC000071754377	191025299	/nfs/dbraw/zinc/02/52/99/191025299.db2.gz	RXDALJMTFGJOLL-MRXNPFEDSA-N	2	0	308.429	2.910	50	30		DFEARP
Cc1[nH]c(C[NH+]2CCC([C@H](C)[NH+]3CCCC3)CC2)cc1C#N	ZINC000670447935	544042199	/nfs/dbraw/zinc/04/21/99/544042199.db2.gz	CBDBKITWCYBIAM-HNNXBMFYSA-N	2	0	300.450	2.891	50	30		DFEARP
CCn1cc(C[N@@H+]2CCCN(c3cc[nH+]c(C)c3)CC2)cc1C#N	ZINC000072151169	191056238	/nfs/dbraw/zinc/05/62/38/191056238.db2.gz	UBNZOSOAGMHMGD-UHFFFAOYSA-N	2	0	323.444	2.795	50	30		DFEARP
COc1ccc(/C=[NH+]/CC[C@]2(O)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1	ZINC000004785938	181152646	/nfs/dbraw/zinc/15/26/46/181152646.db2.gz	WOAIYBQMKKZABM-KRBBHZSCSA-N	2	0	304.434	2.595	50	30		DFEARP
CN(C)C(=[NH2+])NCc1ccccc1C[N@H+](C)C1CCCCC1	ZINC000170909932	337383402	/nfs/dbraw/zinc/38/34/02/337383402.db2.gz	XLMYVJZJTBLGMR-UHFFFAOYSA-N	2	0	302.466	2.827	50	30		DFEARP
CC[NH+](CC)CC#C[C@@H](C[NH+]1CCCCC1)N1CCCCC1	ZINC000022015500	398415972	/nfs/dbraw/zinc/41/59/72/398415972.db2.gz	LQQADROPWMVHTJ-IBGZPJMESA-N	2	0	305.510	2.672	50	30		DFEARP
[NH2+]=C(NCc1cccc(C[NH+]2CCCC2)c1)NC1CCCC1	ZINC000072283141	526805112	/nfs/dbraw/zinc/80/51/12/526805112.db2.gz	OGULXDIZLXZBJB-UHFFFAOYSA-N	2	0	300.450	2.629	50	30		DFEARP
COc1ccc(/C=[NH+]/CC[C@]2(O)C[C@H](C)[N@H+](C)C[C@H]2C)cc1	ZINC000004785939	181152788	/nfs/dbraw/zinc/15/27/88/181152788.db2.gz	WOAIYBQMKKZABM-UJYSXWEXSA-N	2	0	304.434	2.595	50	30		DFEARP
Cc1[nH]c(C[NH+]2CCC(C3CC[NH+](C)CC3)CC2)cc1C#N	ZINC000584901020	398430906	/nfs/dbraw/zinc/43/09/06/398430906.db2.gz	PSMKAYCEPKBEPR-UHFFFAOYSA-N	2	0	300.450	2.749	50	30		DFEARP
CC(C)[NH+]1CCC([C@H](C#CCO)[N@H+](C)C2CCCCC2)CC1	ZINC000096152030	426401694	/nfs/dbraw/zinc/40/16/94/426401694.db2.gz	KYSIDLHAGYCNSK-IBGZPJMESA-N	2	0	306.494	2.736	50	30		DFEARP
CC(C)[NH+]1CCC([C@@H](C#CCO)[N@H+](C)C2CCCCC2)CC1	ZINC000096152029	426402519	/nfs/dbraw/zinc/40/25/19/426402519.db2.gz	KYSIDLHAGYCNSK-LJQANCHMSA-N	2	0	306.494	2.736	50	30		DFEARP
CNC(NC[C@@H]1CCC[N@H+](C)[C@H]1c1cccc(Cl)c1)=[NH+]C	ZINC000252510413	427185537	/nfs/dbraw/zinc/18/55/37/427185537.db2.gz	ZJQXEZPWVXGFFM-ZFWWWQNUSA-N	2	0	308.857	2.518	50	30		DFEARP
C[C@@H]1C[N@@H+](CCCNC(=[NH2+])Nc2ccccc2Cl)C[C@H](C)O1	ZINC000072272418	426011941	/nfs/dbraw/zinc/01/19/41/426011941.db2.gz	CKMJIAPWUHZHLN-BETUJISGSA-N	2	0	324.856	2.566	50	30		DFEARP
CC[NH+](CC)CC#C[C@H](C[NH+]1CCCCC1)N1CCCCC1	ZINC000022015504	398415476	/nfs/dbraw/zinc/41/54/76/398415476.db2.gz	LQQADROPWMVHTJ-LJQANCHMSA-N	2	0	305.510	2.672	50	30		DFEARP
C[C@H]1C[NH+](CCCNC(=[NH2+])Nc2ccccc2Cl)C[C@H](C)O1	ZINC000072272419	426011929	/nfs/dbraw/zinc/01/19/29/426011929.db2.gz	CKMJIAPWUHZHLN-STQMWFEESA-N	2	0	324.856	2.566	50	30		DFEARP
C=CCNC(NCc1cccs1)=[NH+]C[C@@H]1CC[N@@H+](C(C)C)C1	ZINC000069617310	518823002	/nfs/dbraw/zinc/82/30/02/518823002.db2.gz	IFCJACCNCSCPSW-HNNXBMFYSA-N	2	0	320.506	2.700	50	30		DFEARP
Cc1[nH]c(C[NH+]2CCC([C@@H](C)[NH+]3CCCC3)CC2)cc1C#N	ZINC000670447936	544042269	/nfs/dbraw/zinc/04/22/69/544042269.db2.gz	CBDBKITWCYBIAM-OAHLLOKOSA-N	2	0	300.450	2.891	50	30		DFEARP
[NH2+]=C(NC[C@H]1CC[N@H+](CCc2ccccc2)C1)Nc1ccccc1	ZINC000058411506	526805355	/nfs/dbraw/zinc/80/53/55/526805355.db2.gz	KYBHLOCEZHPNIJ-GOSISDBHSA-N	2	0	322.456	2.978	50	30		DFEARP
C[NH+]1CCN(c2ccccc2C[NH2+]Cc2cccc(C#N)c2)CC1	ZINC000078553872	426174631	/nfs/dbraw/zinc/17/46/31/426174631.db2.gz	DDNGVGANXQUIMA-UHFFFAOYSA-N	2	0	320.440	2.600	50	30		DFEARP
CC[NH+]1CCC2(CCC[N@H+](Cc3cc(C#N)c(C)[nH]3)C2)CC1	ZINC000584892593	398428474	/nfs/dbraw/zinc/42/84/74/398428474.db2.gz	HWVUGRFWJKBVPK-UHFFFAOYSA-N	2	0	300.450	2.893	50	30		DFEARP
CC[NH+]=C(NCC1CC[NH+](Cc2cccs2)CC1)NC1CC1	ZINC000075127828	398787954	/nfs/dbraw/zinc/78/79/54/398787954.db2.gz	OAYMGXJISXLMEY-UHFFFAOYSA-N	2	0	320.506	2.678	50	30		DFEARP
C[NH+](C)CCCOc1ccccc1C[NH+]1CCC(C#N)CC1	ZINC000215156324	333385708	/nfs/dbraw/zinc/38/57/08/333385708.db2.gz	ZYJQSBGTSKFOEY-UHFFFAOYSA-N	2	0	301.434	2.753	50	30		DFEARP
C=C(C)CC[C@H](C)[N@H+]1CCC(=O)N(CC[NH+]2CCCCC2)CC1	ZINC000011965449	425716450	/nfs/dbraw/zinc/71/64/50/425716450.db2.gz	HWUWPRFVYJPSSW-SFHVURJKSA-N	2	0	321.509	2.751	50	30		DFEARP