smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CC[NH2+]C3)n2)ncc1C(=O)OC	ZINC000095560216	205789209	/nfs/dbraw/zinc/78/92/09/205789209.db2.gz	RPKFIDRFOABFMW-SNVBAGLBSA-N	1	0	369.385	1.056	1	30		FDEFRO
Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3C[NH2+]2)cc1	ZINC000045370366	205120844	/nfs/dbraw/zinc/12/08/44/205120844.db2.gz	FJXXRZZINKGBFV-KRWDZBQOSA-N	1	0	355.394	1.532	1	30		FDEFRO
CCCCCCCCOCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000066102968	205363931	/nfs/dbraw/zinc/36/39/31/205363931.db2.gz	ZDHLSZPFRBINKG-FCGDIQPGSA-N	1	0	361.523	1.293	1	30		FDEFRO
C=C(C)C[N@@H+]1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2(O)Cc1c[nH]nc1[C@@H]3O5	ZINC000036221172	204301061	/nfs/dbraw/zinc/30/10/61/204301061.db2.gz	XYNMWXGXZKKUFD-JWOSDPRPSA-N	1	0	365.433	1.981	1	30		FDEFRO
CC(C)[N@H+](CCO)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	ZINC000043073720	205099582	/nfs/dbraw/zinc/09/95/82/205099582.db2.gz	YUYHTINUBAXYJI-IBPDABBASA-N	1	0	355.822	1.808	1	30		FDEFRO
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000006010186	204233738	/nfs/dbraw/zinc/23/37/38/204233738.db2.gz	VWOIFQZBOVNOIX-VYFYDPQVSA-N	1	0	370.449	1.959	1	30		FDEFRO
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000058562684	205277303	/nfs/dbraw/zinc/27/73/03/205277303.db2.gz	IGEDSEKZRDPCKN-OCHSZLMXSA-N	1	0	354.450	1.989	1	30		FDEFRO
CC(C)(C)[C@H]1OC[C@@H]2C(=O)C(=C(NCCCC[NH3+])c3ccccc3)C(=O)N21	ZINC000169310899	206248907	/nfs/dbraw/zinc/24/89/07/206248907.db2.gz	SMLDNFJVFAQNQX-DTMXIDCSSA-N	1	0	371.481	1.909	1	30		FDEFRO
CO[C@@H]1OC(C(=O)NCC[N+](C)(C)C)=CC2=C1C(=O)c1ccccc1C2=O	ZINC000029346158	717118342	/nfs/dbraw/zinc/11/83/42/717118342.db2.gz	ACDHBEJXFLIYRL-HXUWFJFHSA-O	1	0	371.413	1.071	1	30		FDEFRO
O/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5	ZINC000169365365	206253834	/nfs/dbraw/zinc/25/38/34/206253834.db2.gz	VSMZDSHOLWUWRG-JHFOUGOKSA-N	1	0	356.422	1.787	1	30		FDEFRO
CO/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@H]1O5	ZINC000006010187	207125250	/nfs/dbraw/zinc/12/52/50/207125250.db2.gz	VWOIFQZBOVNOIX-IISQMHHNSA-N	1	0	370.449	1.959	1	30		FDEFRO
CC(C)(CC(=O)N1Cc2ccccc2C1)[NH2+]CC(=O)N1CCC[C@H]1C#N	ZINC000003963207	581093243	/nfs/dbraw/zinc/09/32/43/581093243.db2.gz	BXAZNJCLCXBVJT-KRWDZBQOSA-N	1	0	354.454	1.802	1	30		FDEFRO
O/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5	ZINC000146166416	209381602	/nfs/dbraw/zinc/38/16/02/209381602.db2.gz	VSMZDSHOLWUWRG-RRYPLURMSA-N	1	0	356.422	1.787	1	30		FDEFRO
CCn1c2cc(CCC[NH3+])nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049088183	206673964	/nfs/dbraw/zinc/67/39/64/206673964.db2.gz	RSPNZJWTRZTYCY-UHFFFAOYSA-N	1	0	369.429	1.097	1	30		FDEFRO
Cn1c(=O)cc(N[C@@H]2CCCC[NH2+]C2)n(Cc2ccccc2C#N)c1=O	ZINC000036423521	208164523	/nfs/dbraw/zinc/16/45/23/208164523.db2.gz	CUTPBADIWWRWAN-MRXNPFEDSA-N	1	0	353.426	1.021	1	30		FDEFRO
Cn1c(=O)c(Cl)c(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c1=O	ZINC000066101955	136136763	/nfs/dbraw/zinc/13/67/63/136136763.db2.gz	DRSHNENJAZVBLE-CQSZACIVSA-N	1	0	373.844	1.048	1	30		FDEFRO
C[NH2+][C@H](C#Cc1c2c(ccc1F)NC(=O)/C2=C\c1[nH]ccc1OC)[C@@H](C)O	ZINC000014947113	210146626	/nfs/dbraw/zinc/14/66/26/210146626.db2.gz	UYNSEUPNWDBKBJ-HGZHAAGRSA-N	1	0	369.396	1.975	1	30		FDEFRO
CO[C@H]1OC(C(=O)NCCC[NH+](C)C)=CC2=C1C(=O)c1ccccc1C2=O	ZINC000001887562	210373856	/nfs/dbraw/zinc/37/38/56/210373856.db2.gz	PFPVQJAKWPMYDX-FQEVSTJZSA-N	1	0	370.405	1.317	1	30		FDEFRO
CC(C)(CNC(=O)C1(C)CCCCC1)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000045496676	581094270	/nfs/dbraw/zinc/09/42/70/581094270.db2.gz	PUHZEJJYYSFZNV-GJZGRUSLSA-N	1	0	366.481	1.904	1	30		FDEFRO
Cc1cc(C)[n+](CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)c(C)c1	ZINC000013804461	211059214	/nfs/dbraw/zinc/05/92/14/211059214.db2.gz	TUHCIHSAYAGYKC-UHFFFAOYSA-N	1	0	363.459	1.333	1	30		FDEFRO
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5	ZINC000169369082	222567390	/nfs/dbraw/zinc/56/73/90/222567390.db2.gz	VWOIFQZBOVNOIX-VIUXICBPSA-N	1	0	370.449	1.959	1	30		FDEFRO
CO[C@@]1(C#C[C@@](O)(c2ccccc2)C2CC[NH2+]CC2)C[NH+]2CCC1CC2	ZINC000028563250	210166634	/nfs/dbraw/zinc/16/66/34/210166634.db2.gz	OFDZVXVDBFZQTO-FCHUYYIVSA-N	1	0	354.494	1.988	1	30		FDEFRO
C=CC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(C)=O)[C@@H]3O5	ZINC000095555771	210085253	/nfs/dbraw/zinc/08/52/53/210085253.db2.gz	QBLACOWJHXDTQA-GQHLEUQBSA-N	1	0	370.449	1.237	1	30		FDEFRO
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1	ZINC000013804339	211059470	/nfs/dbraw/zinc/05/94/70/211059470.db2.gz	RYIKYFYVTXZXGY-UHFFFAOYSA-O	1	0	368.866	1.839	1	30		FDEFRO
C=CCc1cc(NC(=O)NCC)ccc1OC[C@@H](O)C[NH2+]C(C)(C)CO	ZINC000169317305	210175311	/nfs/dbraw/zinc/17/53/11/210175311.db2.gz	ANKWEBQZACZBQT-INIZCTEOSA-N	1	0	365.474	1.657	1	30		FDEFRO
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3Nc2ccc3ccccc3n2)nc1	ZINC000101929266	222287416	/nfs/dbraw/zinc/28/74/16/222287416.db2.gz	ZHYWBQIDWBAPRN-HALDLXJZSA-N	1	0	362.393	1.691	1	30		FDEFRO
C=C[C@]1(CO)C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@H+]3C)[C@@H](O5)[C@@H]1O	ZINC000169289994	210175785	/nfs/dbraw/zinc/17/57/85/210175785.db2.gz	DMJBQGHBXFMVMS-QFQAIKEVSA-N	1	0	357.450	1.500	1	30		FDEFRO
CCn1c(-c2nonc2N)nc2c1c(OCCC[NH3+])cnc2C#CC1CC1	ZINC000040957571	210044193	/nfs/dbraw/zinc/04/41/93/210044193.db2.gz	UBGKZPSSXPFLIM-UHFFFAOYSA-N	1	0	367.413	1.573	1	30		FDEFRO
C[N+](C)(C)CC(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000071317366	221341358	/nfs/dbraw/zinc/34/13/58/221341358.db2.gz	KSAQKEXNYXFGFL-UHFFFAOYSA-O	1	0	370.381	1.623	1	30		FDEFRO
N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CC[NH2+]CC3)nc21	ZINC000004238352	132386510	/nfs/dbraw/zinc/38/65/10/132386510.db2.gz	TXRUXJOFYUIFMG-UHFFFAOYSA-N	1	0	367.438	1.238	1	30		FDEFRO
CC(C)(CC(=O)N1CCc2ccsc2C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N	ZINC000096301006	222113594	/nfs/dbraw/zinc/11/35/94/222113594.db2.gz	JAJZIENLNRTEFR-WMLDXEAASA-N	1	0	374.510	1.891	1	30		FDEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)cc(=O)n(Cc2ccccc2)c1=O	ZINC000096284197	132305081	/nfs/dbraw/zinc/30/50/81/132305081.db2.gz	GEASAYGDKVRAMO-QGZVFWFLSA-N	1	0	352.438	1.009	1	30		FDEFRO
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3[NH2+]Cc2ccc(Cl)cc2)nc1	ZINC000101424929	222274414	/nfs/dbraw/zinc/27/44/14/222274414.db2.gz	AQIOMPMNFDEIJO-FICVDOATSA-N	1	0	359.817	1.473	1	30		FDEFRO
CC(C)(CC(=O)N1C2CCC1CC2)[NH2+]CC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049115422	581093262	/nfs/dbraw/zinc/09/32/62/581093262.db2.gz	XVFSIVKBGYSYKS-PPWQZUPISA-N	1	0	350.438	1.361	1	30		FDEFRO
COc1ccccc1OC[C@H]1SCC[N+]1(C(=O)CS)C(=O)CS	ZINC000027564336	717114467	/nfs/dbraw/zinc/11/44/67/717114467.db2.gz	SMPHJBMNYVRCOQ-OAHLLOKOSA-O	1	0	374.529	1.877	1	30		FDEFRO
C=C(CCCO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1	ZINC000085549799	291032701	/nfs/dbraw/zinc/03/27/01/291032701.db2.gz	CLNFVVYFMAURGO-HROONELDSA-N	1	0	367.534	1.757	1	30	biogenic,in-vitro	FDEFRO
C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)CC[C@H]1[C@H](C[NH2+]C[C@H]3CCC(=O)O3)C(=O)O[C@H]21	ZINC000049031837	221017766	/nfs/dbraw/zinc/01/77/66/221017766.db2.gz	VJLHQOFHYPUZLL-XRJZGPCZSA-N	1	0	361.438	1.343	1	30		FDEFRO
C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)CC[C@H]1[C@H](C[NH2+]C[C@@H]3CCC(=O)O3)C(=O)O[C@H]21	ZINC000049031834	221018235	/nfs/dbraw/zinc/01/82/35/221018235.db2.gz	VJLHQOFHYPUZLL-LUJOEAJASA-N	1	0	361.438	1.343	1	30		FDEFRO
C=C(C)[C@H](O)CC/C(C)=C\CN(CCC[C@H](C(=O)[O-])[N+](C)(C)C)C(N)=[NH2+]	ZINC000238787177	717163716	/nfs/dbraw/zinc/16/37/16/717163716.db2.gz	AKACXVQTFMNJJA-OIORMYRMSA-O	1	0	369.530	1.785	1	30		FDEFRO
C=C(C)[C@H](O)CC/C(C)=C/CN(CCC[C@@H](C(=O)[O-])[N+](C)(C)C)C(N)=[NH2+]	ZINC000103241333	222327896	/nfs/dbraw/zinc/32/78/96/222327896.db2.gz	AKACXVQTFMNJJA-OSGGRZCESA-O	1	0	369.530	1.785	1	30		FDEFRO
C=CCNC(=O)N1CCN(c2cc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1	ZINC000025982275	132306916	/nfs/dbraw/zinc/30/69/16/132306916.db2.gz	VGZMVZACTDGXOS-UHFFFAOYSA-N	1	0	371.441	1.852	1	30		FDEFRO
C=C(C)[C@@H](O)CC/C(C)=C/CN(CCC[C@@H](C(=O)[O-])[N+](C)(C)C)C(N)=[NH2+]	ZINC000103241335	717146578	/nfs/dbraw/zinc/14/65/78/717146578.db2.gz	AKACXVQTFMNJJA-JBAYFQIUSA-O	1	0	369.530	1.785	1	30		FDEFRO
Cc1ccc2n(C)c(-c3ccc(CN=Nc4nc(N)nc(N)n4)cc3)c[n+]2c1	ZINC000026836850	204856501	/nfs/dbraw/zinc/85/65/01/204856501.db2.gz	ADQGTRKXDRRMKR-LSFURLLWSA-N	1	0	374.432	1.535	1	30		FDEFRO
C#CCNc1ncnc2c(Nc3ccccc3C)nc(N3CC[NH2+]CC3)nc12	ZINC000084596669	132377758	/nfs/dbraw/zinc/37/77/58/132377758.db2.gz	VXULWMWQGKDAGA-UHFFFAOYSA-N	1	0	374.452	1.927	1	30		FDEFRO
C=C[C@@]12C[N@H+](C)[C@H]3[C@@H]4CO[C@@H](C[C@@H]41)[C@]1(c4ccccc4N(OC)C1=O)[C@H]32	ZINC000095911594	291035324	/nfs/dbraw/zinc/03/53/24/291035324.db2.gz	SSSCMFCWHWCCEH-IGGSEFQYSA-N	1	0	352.434	1.984	1	30	biogenic,in-vitro	FDEFRO
CC(C)[N@H+](CCO)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	ZINC000043073722	205099700	/nfs/dbraw/zinc/09/97/00/205099700.db2.gz	YUYHTINUBAXYJI-RILUTCLRSA-N	1	0	355.822	1.808	1	30		FDEFRO
C[C@@H](CC(=O)NC(C)(C)c1ccccc1)[NH2+]CC(=O)N1CCC[C@H]1C#N	ZINC000036310875	581095216	/nfs/dbraw/zinc/09/52/16/581095216.db2.gz	QVLODQGODKAXNO-RDJZCZTQSA-N	1	0	356.470	1.921	1	30		FDEFRO
COc1ccccc1OC[C@@H]1SCC[N+]1(C(=O)CS)C(=O)CS	ZINC000027564334	717114853	/nfs/dbraw/zinc/11/48/53/717114853.db2.gz	SMPHJBMNYVRCOQ-HNNXBMFYSA-O	1	0	374.529	1.877	1	30		FDEFRO
CC(C)NC(=[NH2+])NC(N)=NOCCCOc1ccc(Br)cc1	ZINC000027306558	204861702	/nfs/dbraw/zinc/86/17/02/204861702.db2.gz	BNESPHGZQRIMKK-UHFFFAOYSA-N	1	0	372.267	1.987	1	30		FDEFRO
Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2C[NH2+]1	ZINC000045370892	205121075	/nfs/dbraw/zinc/12/10/75/205121075.db2.gz	ZXVSXNSLJRCINL-KRWDZBQOSA-N	1	0	355.394	1.532	1	30		FDEFRO
C=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)CC[NH2+]Cc1ccccc1	ZINC000038143031	206336395	/nfs/dbraw/zinc/33/63/95/206336395.db2.gz	IMCZMXPKQMIKAV-QGZVFWFLSA-N	1	0	368.499	1.792	3	30		FDEFRO
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2[NH2+][C@H]1C[C@H]1C(C(C)=O)=COC[C@@H]21	ZINC000095586733	209082069	/nfs/dbraw/zinc/08/20/69/209082069.db2.gz	SIRGNISPBNTBGI-WSPVJSELSA-N	1	0	368.433	1.779	1	30		FDEFRO
CO[C@H]1OC(C(=O)NCC[N+](C)(C)C)=CC2=C1C(=O)c1ccccc1C2=O	ZINC000029346161	207989749	/nfs/dbraw/zinc/98/97/49/207989749.db2.gz	ACDHBEJXFLIYRL-FQEVSTJZSA-O	1	0	371.413	1.071	1	30		FDEFRO
CC#CCn1c(=O)c2[nH]cc(Br)c2nc1N1CCC[C@@H]([NH3+])C1	ZINC000095602599	132304513	/nfs/dbraw/zinc/30/45/13/132304513.db2.gz	YFVCUDXKIKHDGS-SNVBAGLBSA-N	1	0	364.247	1.438	1	30		FDEFRO
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)c(C)c1	ZINC000013804328	207486702	/nfs/dbraw/zinc/48/67/02/207486702.db2.gz	DPCQLTDGWNBFGS-UHFFFAOYSA-O	1	0	352.411	1.325	1	30		FDEFRO
O=C1C=C[C@@]2([N+](=O)[O-])[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@H+]3CC2CC2)[C@H]1O5	ZINC000040442095	208255357	/nfs/dbraw/zinc/25/53/57/208255357.db2.gz	JXCTWWBMCITXIY-KCUHQSDYSA-N	1	0	368.389	1.586	1	30		FDEFRO
CCn1c2cc(C[NH+](C)C)nc(C#CC(C)(C)O)c2nc1-c1nonc1N	ZINC000049126184	581095515	/nfs/dbraw/zinc/09/55/15/581095515.db2.gz	GFWBYAUCYFKBRF-UHFFFAOYSA-N	1	0	369.429	1.267	1	30		FDEFRO
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H]([NH+](C)C)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000028013857	207946409	/nfs/dbraw/zinc/94/64/09/207946409.db2.gz	OUZMXLBDQGEHAL-GOKFXCSCSA-N	1	0	351.443	1.123	1	30		FDEFRO
C[NH+](C)CCCNc1c(C#N)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	ZINC000001543314	206888870	/nfs/dbraw/zinc/88/88/70/206888870.db2.gz	QKTBMGNHNKATKU-UHFFFAOYSA-N	1	0	355.320	1.361	1	30		FDEFRO
N#Cc1ccccc1Cn1c(=O)c2c(nc1N1CCC[C@@H]([NH3+])C1)CCCC2	ZINC000066100052	136136727	/nfs/dbraw/zinc/13/67/27/136136727.db2.gz	OKCMFIHLRVWIAX-QGZVFWFLSA-N	1	0	363.465	1.970	1	30		FDEFRO
CCCCCCCCOCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000066066008	221239213	/nfs/dbraw/zinc/23/92/13/221239213.db2.gz	ZDHLSZPFRBINKG-INDMIFKZSA-N	1	0	361.523	1.293	1	30		FDEFRO
CO[C@]1(C#C[C@](O)(c2ccccc2)C2CC[NH2+]CC2)C[NH+]2CCC1CC2	ZINC000028563248	210165977	/nfs/dbraw/zinc/16/59/77/210165977.db2.gz	OFDZVXVDBFZQTO-YADHBBJMSA-N	1	0	354.494	1.988	1	30		FDEFRO
C=C1C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4C)[C@@H]2O6)OC1=O	ZINC000169295534	210175912	/nfs/dbraw/zinc/17/59/12/210175912.db2.gz	MVSABGMEQVNJCP-ATUYUNQRSA-N	1	0	369.417	1.418	1	30		FDEFRO
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@H](O)C[NH2+]3)c21	ZINC000014947120	210146795	/nfs/dbraw/zinc/14/67/95/210146795.db2.gz	AWZLLTSFYOFJHT-KMEGAEJISA-N	1	0	367.380	1.729	1	30		FDEFRO
CC(=O)O[C@@H](C#N)CC(C)(C)[N+](=O)N(O)C(C)(C)C[C@@H](C#N)OC(C)=O	ZINC000001651341	210363199	/nfs/dbraw/zinc/36/31/99/210363199.db2.gz	SPALPLVMFXBGCP-GLAOQKLNSA-N	1	0	368.390	1.707	1	30		FDEFRO
C=CCc1cc(CCC(=O)NC)ccc1C#C[C@]1(O)C[NH+]2CCC1CC2	ZINC000027657284	210162966	/nfs/dbraw/zinc/16/29/66/210162966.db2.gz	SMXNLJJCTDDAFT-QFIPXVFZSA-N	1	0	352.478	1.902	1	30		FDEFRO
Cc1cc2c(nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3C#N)c2=O)[nH]1	ZINC000084617906	132199177	/nfs/dbraw/zinc/19/91/77/132199177.db2.gz	PCJJNURFVMXJPE-MRXNPFEDSA-N	1	0	362.437	1.881	1	30		FDEFRO
C=C1[C@@H](O)[C@]23CC[C@H]1[C@H](O)[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@H+](CC)C[C@]4(C)CC[C@@H]2O	ZINC000095912793	291035322	/nfs/dbraw/zinc/03/53/22/291035322.db2.gz	DHFGSUNKOXDUNF-ORHDGNPGSA-N	1	0	359.510	1.792	1	30	biogenic,in-vitro	FDEFRO
C=C(C)C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c[nH]nc1[C@@H]3O5	ZINC000026721820	210162157	/nfs/dbraw/zinc/16/21/57/210162157.db2.gz	XYNMWXGXZKKUFD-PSOYPTMXSA-N	1	0	365.433	1.981	1	30		FDEFRO
C[NH+]1CCN(CCn2cnc3c2nc(C#N)nc3NC2CCCCC2)CC1	ZINC000022932245	211370144	/nfs/dbraw/zinc/37/01/44/211370144.db2.gz	OGODDSLNRULSMM-UHFFFAOYSA-N	1	0	368.489	1.690	1	30	in-vivo	FDEFRO
[NH3+]CCCCN1C(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000028118891	220560254	/nfs/dbraw/zinc/56/02/54/220560254.db2.gz	ODEDRZRXJHIASK-GOSISDBHSA-N	1	0	371.418	1.096	1	30		FDEFRO
N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CC[NH2+]CC3)nc21	ZINC000004238354	132386592	/nfs/dbraw/zinc/38/65/92/132386592.db2.gz	DJYLXKUBAYBXTC-UHFFFAOYSA-N	1	0	361.409	1.177	1	30		FDEFRO
CC(=O)O[C@H](C#N)CC(C)(C)N(O)[N+](=O)C(C)(C)C[C@@H](C#N)OC(C)=O	ZINC000005840556	219701466	/nfs/dbraw/zinc/70/14/66/219701466.db2.gz	SPALPLVMFXBGCP-JSDXIQQBSA-N	1	0	368.390	1.707	1	30		FDEFRO
C[NH+](C)CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O	ZINC000049015691	221017191	/nfs/dbraw/zinc/01/71/91/221017191.db2.gz	WWDWYXJGHLKGIX-UHFFFAOYSA-N	1	0	367.331	1.236	1	30		FDEFRO
N#Cc1cccc(-c2nc3cnc(N4CC[NH2+]CC4)nc3n(C3CC3)c2=O)c1	ZINC000004238528	132386568	/nfs/dbraw/zinc/38/65/68/132386568.db2.gz	XWYBIEFHCISIRV-UHFFFAOYSA-N	1	0	373.420	1.470	1	30		FDEFRO
C[NH+]1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)[nH]c4n3)cc2)CC1	ZINC000103269272	132237322	/nfs/dbraw/zinc/23/73/22/132237322.db2.gz	IDTRKKUNALQEBI-UHFFFAOYSA-N	1	0	361.409	1.685	1	30		FDEFRO
N#Cc1ccc(O[C@@H]2CC[NH2+]C2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)c1	ZINC000096932958	222142121	/nfs/dbraw/zinc/14/21/21/222142121.db2.gz	LSURYHMYIRZBGK-SNVBAGLBSA-N	1	0	371.422	1.617	1	30		FDEFRO
CCCCCNC(=[NH2+])NN=Cc1c[nH]c2ccc(NS(C)(=O)=O)cc12	ZINC000013741867	220092129	/nfs/dbraw/zinc/09/21/29/220092129.db2.gz	JPVAMXGMEIIYIU-RGVLZGJSSA-N	1	0	364.475	1.968	1	30		FDEFRO