smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC2CC[NH+](C)CC2)S1(=O)=O	ZINC000217031231	568875547	/nfs/dbraw/zinc/87/55/47/568875547.db2.gz	SIQARDZOUWYSJT-UHFFFAOYSA-N	1	0	435.546	1.981	40	30		IDEBRO
CC[NH+](CC)CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000031937789	556528193	/nfs/dbraw/zinc/52/81/93/556528193.db2.gz	VIFOVFXRJCHOJA-HMAPJEAMSA-N	1	0	427.509	1.137	40	30		IDEBRO
COC(=O)c1cc([P+](C)(N2CCOCC2)N2CCOCC2)c(/N=C/N(C)C)s1	ZINC000005600846	557112103	/nfs/dbraw/zinc/11/21/03/557112103.db2.gz	QBOWWLCHOPCZAS-XMHGGMMESA-N	1	0	429.503	1.523	40	30		IDEBRO
Cc1nc(Nc2nc(C(=O)NCC[NH+](C)C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294025	557233889	/nfs/dbraw/zinc/23/38/89/557233889.db2.gz	MWVUXEMFSKTDKR-HNNXBMFYSA-N	1	0	428.566	1.980	40	30		IDEBRO
CCn1c(-c2nonc2N)nc2c1c(OC[C@@H]1CCC[NH2+]C1)cnc2C#CC(C)(C)O	ZINC000034894468	563088536	/nfs/dbraw/zinc/08/85/36/563088536.db2.gz	KGPGFQWBCSZGEL-CYBMUJFWSA-N	1	0	425.493	1.584	40	30	in-vitro	IDEBRO
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C(F)(F)F)cc2)[N@H+]1C	ZINC000022923445	556341357	/nfs/dbraw/zinc/34/13/57/556341357.db2.gz	XSWAIOAWCGLRKR-NSHGMRRFSA-N	1	0	436.478	1.608	40	30	biogenic,in-vitro	IDEBRO
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)C[C@H](C)O1	ZINC000059489998	557826136	/nfs/dbraw/zinc/82/61/36/557826136.db2.gz	SIGHGFDZJOXNGN-KBPBESRZSA-N	1	0	425.511	1.886	40	30		IDEBRO
CC(=O)Nc1ccc([C@@H](O)C(=NNC(N)=[NH2+])c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000005398794	556050727	/nfs/dbraw/zinc/05/07/27/556050727.db2.gz	XFCJYQDSCMANJX-WZJLVRHISA-N	1	0	438.404	1.123	40	30		IDEBRO
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)C[C@@H](C)O1	ZINC000059489999	557826055	/nfs/dbraw/zinc/82/60/55/557826055.db2.gz	SIGHGFDZJOXNGN-ZIAGYGMSSA-N	1	0	425.511	1.886	40	30		IDEBRO
COc1c(C)cc(S(=O)(=O)NC(=[NH2+])NCCC[C@@H](N)C(=O)OC(C)(C)C)c(C)c1C	ZINC000214697759	568742404	/nfs/dbraw/zinc/74/24/04/568742404.db2.gz	PQFURAIFTCMANS-OAHLLOKOSA-N	1	0	442.582	1.663	40	30		IDEBRO
CC(=O)Nc1ccc([C@H](O)C(=NNC(N)=[NH2+])c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)cc1	ZINC000005398788	556050750	/nfs/dbraw/zinc/05/07/50/556050750.db2.gz	XFCJYQDSCMANJX-HAWKZNDISA-N	1	0	438.404	1.123	40	30		IDEBRO
COc1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)CC(N)=O)cc1	ZINC000001834913	556798471	/nfs/dbraw/zinc/79/84/71/556798471.db2.gz	JVZSYKIYIXEKLR-UBDBMELISA-O	1	0	428.465	1.600	40	30		IDEBRO
Cc1nc(Nc2nc(C(=O)NCC[NH+](C)C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294033	557233822	/nfs/dbraw/zinc/23/38/22/557233822.db2.gz	MWVUXEMFSKTDKR-OAHLLOKOSA-N	1	0	428.566	1.980	40	30		IDEBRO
NC(=[NH2+])NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000033571747	568937389	/nfs/dbraw/zinc/93/73/89/568937389.db2.gz	NTFJOKMRVLGBSN-GOSISDBHSA-N	1	0	443.460	1.987	40	30		IDEBRO
C[NH+](C)CCN1[C@H]2CCN(C(=O)C3(C#N)CC3)CC[C@@H]2Oc2ccccc2S1(=O)=O	ZINC000096145931	521775508	/nfs/dbraw/zinc/77/55/08/521775508.db2.gz	OTHFDWGFTSAOHG-IRXDYDNUSA-N	1	0	432.546	1.295	40	30		IDEBRO
COc1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)CC(N)=O)cc1	ZINC000001834915	556798455	/nfs/dbraw/zinc/79/84/55/556798455.db2.gz	JVZSYKIYIXEKLR-OEPVSBQMSA-O	1	0	428.465	1.600	40	30		IDEBRO
CCOC(=O)c1cc([P+](C)(N2CCOCC2)N2CCOCC2)c(/N=C/N(C)C)o1	ZINC000005577968	557107151	/nfs/dbraw/zinc/10/71/51/557107151.db2.gz	SUTQAQCGMDQKHX-HMMYKYKNSA-N	1	0	427.462	1.445	40	30		IDEBRO
CC[NH+](CC)CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000005883553	556068407	/nfs/dbraw/zinc/06/84/07/556068407.db2.gz	VIFOVFXRJCHOJA-HYARGMPZSA-N	1	0	427.509	1.137	40	30		IDEBRO
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)C[C@H](C)O1	ZINC000059489997	557826118	/nfs/dbraw/zinc/82/61/18/557826118.db2.gz	SIGHGFDZJOXNGN-OKILXGFUSA-N	1	0	425.511	1.886	40	30		IDEBRO
C=C(C)CNC(=S)NCCCN1CC[NH+](CCCNC(=S)NCC(=C)C)CC1	ZINC000019690755	568854946	/nfs/dbraw/zinc/85/49/46/568854946.db2.gz	WHFCWTVWKHZFGM-UHFFFAOYSA-N	1	0	426.700	1.465	40	30		IDEBRO