smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C=NNC(=N)c2nc3ccccc3[n+]([O-])c2N)cc([N+](=O)[O-])c1O	ZINC000016195093	570917198	/nfs/dbraw/zinc/91/71/98/570917198.db2.gz	KONUIUUZFMKKLS-DNTJNYDQSA-N	0	1	397.351	0.812	40	30		GCEBMN
N#Cc1cccc(CN[C@@H]2CO[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2O)c1	ZINC000077264677	205035750	/nfs/dbraw/zinc/03/57/50/205035750.db2.gz	OQUWELAMJKLRDJ-QRVBRYPASA-N	0	1	387.461	0.755	40	30	biogenic,in-vitro	GCEBMN
COC[C@H]1CCCN1C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O	ZINC000514288930	560033571	/nfs/dbraw/zinc/03/35/71/560033571.db2.gz	KFAHAFYICIVTQD-LAVFITLUSA-N	0	1	395.481	0.076	40	30	biogenic,in-vitro	GCEBMN
Nc1ncnc2c1c(C#CCNC(=O)C(F)(F)F)cn2[C@@H]1CC[C@@H](CO)O1	ZINC000197223896	1196966904	/nfs/dbraw/zinc/96/69/04/1196966904.db2.gz	WUXCPWCITSUNMX-QWRGUYRKSA-N	0	1	383.330	0.713	40	30		GCEBMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101317987	526441186	/nfs/dbraw/zinc/44/11/86/526441186.db2.gz	ZFWYSPSSMZZVEA-NPIBRGRTSA-N	0	1	379.419	0.930	40	30		GCEBMN
CN(C)CCCN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387440	524055384	/nfs/dbraw/zinc/05/53/84/524055384.db2.gz	PBAWMIBXFCQBJU-UHFFFAOYSA-N	0	1	383.503	0.098	40	30		GCEBMN
Nc1ncnc2c1c(C#CCNC(=O)C(F)(F)F)cn2[C@H]1CC[C@H](CO)O1	ZINC000197223885	1196966888	/nfs/dbraw/zinc/96/68/88/1196966888.db2.gz	WUXCPWCITSUNMX-GHMZBOCLSA-N	0	1	383.330	0.713	40	30		GCEBMN
CCOc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)ccc1OCC(=O)N(C)C	ZINC000102976757	520644632	/nfs/dbraw/zinc/64/46/32/520644632.db2.gz	CXJQYMJVQFFPQR-GIJQJNRQSA-N	0	1	391.453	0.983	40	30		GCEBMN
C=CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC	ZINC000000607703	212099553	/nfs/dbraw/zinc/09/95/53/212099553.db2.gz	QRQMZZNDJGHPHZ-GFCCVEGCSA-N	0	1	382.486	0.566	40	30	in-man	GCEBMN
C=CCN1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC	ZINC000000607703	212099557	/nfs/dbraw/zinc/09/95/57/212099557.db2.gz	QRQMZZNDJGHPHZ-GFCCVEGCSA-N	0	1	382.486	0.566	40	30	in-man	GCEBMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101317992	526441492	/nfs/dbraw/zinc/44/14/92/526441492.db2.gz	ZFWYSPSSMZZVEA-CRGFQLQKSA-N	0	1	379.419	0.930	40	30		GCEBMN
N#CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101317989	526441609	/nfs/dbraw/zinc/44/16/09/526441609.db2.gz	ZFWYSPSSMZZVEA-RKNYDZFMSA-N	0	1	379.419	0.930	40	30		GCEBMN
N#CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101317997	526441700	/nfs/dbraw/zinc/44/17/00/526441700.db2.gz	ZFWYSPSSMZZVEA-GASYZBDFSA-N	0	1	379.419	0.930	40	30		GCEBMN
C=CCNC(=S)NCCCN1CCN(CCCNC(=S)NCC=C)CC1	ZINC000019690753	570282706	/nfs/dbraw/zinc/28/27/06/570282706.db2.gz	PHHQSSFFLZNMTA-UHFFFAOYSA-N	0	1	398.646	0.684	40	30		GCEBMN
C=CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC	ZINC000001999471	212101678	/nfs/dbraw/zinc/10/16/78/212101678.db2.gz	QRQMZZNDJGHPHZ-LBPRGKRZSA-N	0	1	382.486	0.566	40	30	in-man	GCEBMN
CCN1C(=O)NC(=O)/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	ZINC000059182408	570651305	/nfs/dbraw/zinc/65/13/05/570651305.db2.gz	QHLZOPRHGRVNRM-UKTHLTGXSA-N	0	1	394.409	0.437	40	30		GCEBMN
Nc1ncnc2c1c(C#CCNC(=O)C(F)(F)F)cn2[C@@H]1CC[C@H](CO)O1	ZINC000197223873	1196966786	/nfs/dbraw/zinc/96/67/86/1196966786.db2.gz	WUXCPWCITSUNMX-MNOVXSKESA-N	0	1	383.330	0.713	40	30		GCEBMN
C=C1C[C@]23C[C@H]4[C@@H]5[C@]6(C)C[N@@H+]4[C@@H]4[C@@]2(O)[C@@H](O)[C@H]1[C@@H](O)[C@H]3[C@]54C[C@@H](OC(C)=O)C6	ZINC000085902259	212150007	/nfs/dbraw/zinc/15/00/07/212150007.db2.gz	XGTNTUKODZZCGL-FARGTZJHSA-N	0	1	387.476	0.450	40	30		GCEBMN