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](CCc1ccccc1)[NH2+]C[C@H](O)n1c(/N=N/N(C)C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005542752	562944141	/nfs/dbraw/zinc/94/41/41/562944141.db2.gz	FSQUGRGDPXIYIJ-TYMGNMMBSA-N	1	0	442.524	1.096	1	10		IDCFRO
C[NH+](C)CCn1nc2c3c1ccc(NCCNS(C)(=O)=O)c3C(=O)c1ccncc1-2	ZINC000027634999	563044898	/nfs/dbraw/zinc/04/48/98/563044898.db2.gz	YUVHYUMYUOPERW-UHFFFAOYSA-N	1	0	428.518	1.165	1	10		IDCFRO
NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1	ZINC000003873901	562939220	/nfs/dbraw/zinc/93/92/20/562939220.db2.gz	PQJGWYQPOHCEDO-ZDUSSCGKSA-N	1	0	445.526	1.365	1	10	in-vivo	IDCFRO
C[C@@H](CCc1ccccc1)[NH2+]C[C@@H](O)n1c(/N=N/N(C)C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001649536	562923772	/nfs/dbraw/zinc/92/37/72/562923772.db2.gz	FSQUGRGDPXIYIJ-IYJLEAOJSA-N	1	0	442.524	1.096	1	10		IDCFRO
O=C(Cc1ccc(O)c(O)c1)NCCCC[NH2+]CCCNC(=O)Cc1ccc(O)c(O)c1	ZINC000095595471	563191389	/nfs/dbraw/zinc/19/13/89/563191389.db2.gz	QNQHXGWBRGEDIL-UHFFFAOYSA-N	1	0	445.516	1.287	1	10		IDCFRO
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC[NH2+]CCO)c1=O	ZINC000045252929	563126764	/nfs/dbraw/zinc/12/67/64/563126764.db2.gz	CPYDGVQEYKJGKY-UHFFFAOYSA-N	1	0	442.520	1.283	1	10		IDCFRO
NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ccncc4s3)C2=O)c1	ZINC000003941833	562939602	/nfs/dbraw/zinc/93/96/02/562939602.db2.gz	WCGRPZYMHYKYHQ-AWEZNQCLSA-N	1	0	445.526	1.365	1	10		IDCFRO
CN(CC[NH+](C)C)c1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O	ZINC000040576776	563105379	/nfs/dbraw/zinc/10/53/79/563105379.db2.gz	BFSHANDYLQUWJL-UHFFFAOYSA-N	1	0	442.516	1.857	1	10		IDCFRO
[NH3+][C@H](Cc1cnc[nH]1)C(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064447204	563153144	/nfs/dbraw/zinc/15/31/44/563153144.db2.gz	QCYSGBGFJPSNQB-LJQANCHMSA-N	1	0	427.464	1.622	1	10		IDCFRO
N#[N+]CC(=O)Cc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1	ZINC000084742053	563179168	/nfs/dbraw/zinc/17/91/68/563179168.db2.gz	NLNWZEDACVHLDD-UHFFFAOYSA-N	1	0	442.497	1.742	1	10		IDCFRO
C[NH+](C)CCNC(=O)c1cccc2c(N[C@H](CCC(N)=O)C(=O)[O-])c3ccccc3[nH+]c12	ZINC000031895993	563083697	/nfs/dbraw/zinc/08/36/97/563083697.db2.gz	WZHAPCPAGDAPHU-GOSISDBHSA-N	1	0	437.500	1.810	1	10		IDCFRO
Nc1ccc(CNC(=O)[C@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1	ZINC000040862422	563108260	/nfs/dbraw/zinc/10/82/60/563108260.db2.gz	OLVBHHKZJHJFLO-DNVCBOLYSA-N	1	0	433.434	1.849	1	10		IDCFRO
O=C1c2ccccc2C(=O)c2c(NCCN3CCOCC3)ccc(NCC[NH2+]CCO)c21	ZINC000005545072	562944079	/nfs/dbraw/zinc/94/40/79/562944079.db2.gz	STNRHJRWYBFSLU-UHFFFAOYSA-N	1	0	438.528	1.200	1	10		IDCFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OCC[NH3+]	ZINC000005573006	562944174	/nfs/dbraw/zinc/94/41/74/562944174.db2.gz	YIVPABCILFVQHX-PSLXWICFSA-N	1	0	441.436	1.165	1	10		IDCFRO
NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4cnccc4s3)C2=O)c1	ZINC000026652306	563034681	/nfs/dbraw/zinc/03/46/81/563034681.db2.gz	AWWJKLUXUPMJND-AWEZNQCLSA-N	1	0	445.526	1.365	1	10		IDCFRO
COc1cccc2c1ccc1nc3cccc(C(=O)NCC[NH+](CCO)CCO)c3nc12	ZINC000027770067	563047214	/nfs/dbraw/zinc/04/72/14/563047214.db2.gz	UZAPAQIOPCBKLZ-UHFFFAOYSA-N	1	0	434.496	1.961	1	10		IDCFRO
O=S(=O)(c1cccc2nonc21)N1CCOc2c(N3CC[NH2+]CC3)cc(Cl)cc21	ZINC000028948466	563069337	/nfs/dbraw/zinc/06/93/37/563069337.db2.gz	UILFHHHDGMYIKU-UHFFFAOYSA-N	1	0	435.893	1.874	1	10		IDCFRO
O=c1ccc(-n2ccnc2)nn1CCCC[NH+]1CCN(c2ccc3c(c2)OCCO3)CC1	ZINC000045506436	563134907	/nfs/dbraw/zinc/13/49/07/563134907.db2.gz	XXTVGXWXLWZKLI-UHFFFAOYSA-N	1	0	436.516	1.803	1	10		IDCFRO
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3C[N+](C)(C)C)nc2-1	ZINC000003924669	562939377	/nfs/dbraw/zinc/93/93/77/562939377.db2.gz	RVAWPAPSHVMDAN-DEOSSOPVSA-O	1	0	436.488	1.991	1	10		IDCFRO
C[C@H](CCc1ccccc1)[NH2+]C[C@H](O)n1c(/N=N/N(C)C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005542754	562944133	/nfs/dbraw/zinc/94/41/33/562944133.db2.gz	FSQUGRGDPXIYIJ-HOMHLMJJSA-N	1	0	442.524	1.096	1	10		IDCFRO
Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccc(N4CC[NH+](C)CC4)cc3)ncc1CC2	ZINC000045365759	563133042	/nfs/dbraw/zinc/13/30/42/563133042.db2.gz	ZSLYROBAKCGLGA-UHFFFAOYSA-N	1	0	432.532	1.439	1	10		IDCFRO
NC(=[NH2+])c1ccc(O)c(CN2CC[C@@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1	ZINC000002022415	581100971	/nfs/dbraw/zinc/10/09/71/581100971.db2.gz	PQJGWYQPOHCEDO-CYBMUJFWSA-N	1	0	445.526	1.365	1	10		IDCFRO
C[C@H](CCc1ccccc1)[NH2+]C[C@@H](O)n1c(/N=N/N(C)C)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005542759	562944130	/nfs/dbraw/zinc/94/41/30/562944130.db2.gz	FSQUGRGDPXIYIJ-FGDRYVFCSA-N	1	0	442.524	1.096	1	10		IDCFRO
Nc1ccc(CNC(=O)[C@@H]2CC=NN2C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1	ZINC000040862420	563108331	/nfs/dbraw/zinc/10/83/31/563108331.db2.gz	OLVBHHKZJHJFLO-BEFAXECRSA-N	1	0	433.434	1.849	1	10		IDCFRO
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2C[C@H]3C[C@@H]2C[NH2+]3)c1=O	ZINC000045371764	563133451	/nfs/dbraw/zinc/13/34/51/563133451.db2.gz	QDIQYFQPTWVPLK-IAGOWNOFSA-N	1	0	436.516	1.839	1	10		IDCFRO
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064447205	563153243	/nfs/dbraw/zinc/15/32/43/563153243.db2.gz	QCYSGBGFJPSNQB-IBGZPJMESA-N	1	0	427.464	1.622	1	10		IDCFRO