smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2CC(C)C)c2ccccc2NC1=O	ZINC000009044400	203851870	/nfs/dbraw/zinc/85/18/70/203851870.db2.gz	UODRRSHNGLIZDL-ULMVMLMRSA-N	1	0	353.422	1.639	40	30		FDEBRO
N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@H]2O)c1	ZINC000077265177	205039379	/nfs/dbraw/zinc/03/93/79/205039379.db2.gz	FXNUDXHUDBJXGF-QRVBRYPASA-N	1	0	366.421	1.598	40	30	biogenic,in-vitro	FDEBRO
N#CC(C#N)=c1ccc(=C(c2ccc(NCCO)cc2)[NH+]2CCCCC2)cc1	ZINC000003042500	206157793	/nfs/dbraw/zinc/15/77/93/206157793.db2.gz	VPKSUCLQTOUOAF-UHFFFAOYSA-N	1	0	372.472	1.931	40	30		FDEBRO
COCCNC(=[NH+]CCOC)c1ccc(Nc2ncnc3nc[nH]c32)cc1	ZINC000004824428	522827955	/nfs/dbraw/zinc/82/79/55/522827955.db2.gz	QUPTUHDHHKNDBW-UHFFFAOYSA-N	1	0	369.429	1.726	40	30		FDEBRO
N#Cc1cccc(C[N@@H+]2CCOC[C@@]3(CC[C@H](Cn4cncn4)O3)C2)c1	ZINC000096160491	525143883	/nfs/dbraw/zinc/14/38/83/525143883.db2.gz	SPCPKSIGXARGOY-RTBURBONSA-N	1	0	353.426	1.600	40	30		FDEBRO
N#Cc1cccc(C[N@@H+]2CCOC[C@]3(CC[C@H](Cn4cncn4)O3)C2)c1	ZINC000096160489	525144131	/nfs/dbraw/zinc/14/41/31/525144131.db2.gz	SPCPKSIGXARGOY-MOPGFXCFSA-N	1	0	353.426	1.600	40	30		FDEBRO
N#Cc1cc([N+](=O)[O-])ccc1N1CCC(C(N)=O)([NH+]2CCCCC2)CC1	ZINC000008703032	518482755	/nfs/dbraw/zinc/48/27/55/518482755.db2.gz	ORQHZSYYMNKCTD-UHFFFAOYSA-N	1	0	357.414	1.777	40	30		FDEBRO
C=CCN1CC[C@@]2(C[N@H+](Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O	ZINC000306125148	537601447	/nfs/dbraw/zinc/60/14/47/537601447.db2.gz	CIBPKWYBUBPLPR-QAPCUYQASA-N	1	0	357.483	1.881	40	30		FDEBRO
CCC[C@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1([NH3+])NC2=O	ZINC000102717553	206231495	/nfs/dbraw/zinc/23/14/95/206231495.db2.gz	JQQIKQWMRUJFLZ-WBQJQJEBSA-N	1	0	363.421	1.927	40	30		FDEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3ccnn3C)CCC[C@]2(C(=O)OCC)C1	ZINC000585108011	551572616	/nfs/dbraw/zinc/57/26/16/551572616.db2.gz	AJVFCBRDYCBAEU-BEFAXECRSA-N	1	0	360.458	1.323	40	30		FDEBRO
CCC[C@@H]1[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1([NH3+])NC2=O	ZINC000102717549	206231964	/nfs/dbraw/zinc/23/19/64/206231964.db2.gz	JQQIKQWMRUJFLZ-ZTRFORPCSA-N	1	0	363.421	1.927	40	30		FDEBRO
C=CC[N@@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1	ZINC000030879307	263391138	/nfs/dbraw/zinc/39/11/38/263391138.db2.gz	QFMUIBDXLIOWID-FHWLQOOXSA-N	1	0	362.470	1.728	40	30	biogenic,in-vitro	FDEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3cccn3C)CCC[C@]2(C(=O)OCC)C1	ZINC000096083035	525128970	/nfs/dbraw/zinc/12/89/70/525128970.db2.gz	DSEDLGMQWZGXLF-UZLBHIALSA-N	1	0	359.470	1.928	40	30		FDEBRO
Cn1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@@H+]3C)cn1	ZINC000585093855	571124056	/nfs/dbraw/zinc/12/40/56/571124056.db2.gz	JWXTYFVPOVOULL-MRXNPFEDSA-N	1	0	352.442	1.272	40	30		FDEBRO
C#CCC[NH+]1CCN(Cc2cn(CC(N)=O)c3ccc(OC)cc23)CC1	ZINC000022026403	263385139	/nfs/dbraw/zinc/38/51/39/263385139.db2.gz	FRAMHEXYNBQKJR-UHFFFAOYSA-N	1	0	354.454	1.276	40	30		FDEBRO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccn1)c1ccccc1	ZINC000019972723	526267984	/nfs/dbraw/zinc/26/79/84/526267984.db2.gz	JVERWDORYIYICW-QGZVFWFLSA-N	1	0	367.405	1.242	40	30		FDEBRO
C=CCN1CC[C@]2(C[N@H+](Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O	ZINC000306125147	537600191	/nfs/dbraw/zinc/60/01/91/537600191.db2.gz	CIBPKWYBUBPLPR-MAUKXSAKSA-N	1	0	357.483	1.881	40	30		FDEBRO
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H]1CCC[N@H+]1CC	ZINC000408708742	570659930	/nfs/dbraw/zinc/65/99/30/570659930.db2.gz	MBAWIPCZCOKARE-AWEZNQCLSA-N	1	0	358.442	1.141	40	30		FDEBRO
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	ZINC000005461325	204209145	/nfs/dbraw/zinc/20/91/45/204209145.db2.gz	OUZMXLBDQGEHAL-DSEYRMEUSA-N	1	0	351.443	1.123	40	30		FDEBRO
C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2C(C)C)c2cc(F)ccc2NC1=O	ZINC000101232398	525218673	/nfs/dbraw/zinc/21/86/73/525218673.db2.gz	KKLGMHMENFHEAW-QZNHQWIBSA-N	1	0	357.385	1.388	40	30		FDEBRO
COC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)OC	ZINC000004085637	518284544	/nfs/dbraw/zinc/28/45/44/518284544.db2.gz	QYBZORASFQWCSU-XZXMTGPRSA-N	1	0	353.459	1.722	40	30		FDEBRO
N#Cc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]([NH3+])C2CCCCC2)cc1	ZINC000065734208	208692988	/nfs/dbraw/zinc/69/29/88/208692988.db2.gz	KSXWQVQZPDROFY-ZWKOTPCHSA-N	1	0	354.454	1.683	40	30	in-vitro	FDEBRO
C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1	ZINC000020503930	263381390	/nfs/dbraw/zinc/38/13/90/263381390.db2.gz	WUWMEFUUXGMASM-IRFCIJBXSA-N	1	0	368.525	1.758	40	30	biogenic,in-vitro	FDEBRO
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@H]1COCC[N@H+](CCO)C1	ZINC000257277337	571321805	/nfs/dbraw/zinc/32/18/05/571321805.db2.gz	NXORZBUEPAQXEP-CQSZACIVSA-N	1	0	373.482	1.945	40	30		FDEBRO
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH3+]	ZINC000049588282	522846016	/nfs/dbraw/zinc/84/60/16/522846016.db2.gz	GKIIPELRVUJWDO-MKIDGPAKSA-N	1	0	361.482	1.748	40	30		FDEBRO
C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@]12CCN(CC[NH+](C)C)C2=O	ZINC000096201650	209133000	/nfs/dbraw/zinc/13/30/00/209133000.db2.gz	VHMPHYOCPNIHKL-FOIQADDNSA-N	1	0	354.454	1.430	40	30		FDEBRO
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	ZINC000040916683	519645087	/nfs/dbraw/zinc/64/50/87/519645087.db2.gz	SSSCMFCWHWCCEH-MTYPYGCKSA-N	1	0	352.434	1.984	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2cccc(C#N)c2)cc(C(F)(F)F)n1	ZINC000329058961	571326673	/nfs/dbraw/zinc/32/66/73/571326673.db2.gz	WEBXPIVXIFGFQV-UHFFFAOYSA-N	1	0	350.348	1.928	40	30		FDEBRO
C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@]12CCN(CC[NH+](C)C)C2=O	ZINC000096070288	209107350	/nfs/dbraw/zinc/10/73/50/209107350.db2.gz	XXCGIZCODMJEMK-FOIQADDNSA-N	1	0	354.454	1.430	40	30		FDEBRO
COC(=O)C(O)=C(C(=O)OC)[n+]1cc(Br)cc2ccccc21	ZINC000006482005	207142498	/nfs/dbraw/zinc/14/24/98/207142498.db2.gz	SEFXSSZLEGPXFR-UHFFFAOYSA-O	1	0	367.175	1.962	40	30		FDEBRO
Cc1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@H+]3C)[nH]n1	ZINC000585093925	551568568	/nfs/dbraw/zinc/56/85/68/551568568.db2.gz	PTFRHMRUBGGNAD-MRXNPFEDSA-N	1	0	352.442	1.570	40	30		FDEBRO
Cn1cc(C[N@@H+]2CCC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1	ZINC000096048308	209099560	/nfs/dbraw/zinc/09/95/60/209099560.db2.gz	AFZQEHHPFUCJTP-HKUYNNGSSA-N	1	0	352.442	1.922	40	30		FDEBRO
COC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21)OC	ZINC000004085635	518285522	/nfs/dbraw/zinc/28/55/22/518285522.db2.gz	QYBZORASFQWCSU-SMTUBYSVSA-N	1	0	353.459	1.722	40	30		FDEBRO
C=CC[N@@H+]1CCO[C@@H]2CN(S(=O)(=O)Cc3ccccc3)CC[C@@H]2C1	ZINC000096249635	525157045	/nfs/dbraw/zinc/15/70/45/525157045.db2.gz	VODVCBDYNLNELG-QZTJIDSGSA-N	1	0	350.484	1.725	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2ccncc2)n1	ZINC000329026196	537633965	/nfs/dbraw/zinc/63/39/65/537633965.db2.gz	PKKUUFSICSBUMW-UHFFFAOYSA-N	1	0	359.437	1.971	40	30		FDEBRO
N#Cc1ccc(OCC[C@H]2CO[C@H]3C[N@@H+](CC(=O)N4CCCC4)C[C@@H]23)nc1	ZINC000306134777	571319427	/nfs/dbraw/zinc/31/94/27/571319427.db2.gz	NYCBJUBOBDRTQU-BZSNNMDCSA-N	1	0	370.453	1.291	40	30		FDEBRO
C=CCOc1c(Br)cc(CNCC[NH2+]CCO)cc1OC	ZINC000022076669	263384746	/nfs/dbraw/zinc/38/47/46/263384746.db2.gz	OJXRCEIJKWNNRH-UHFFFAOYSA-N	1	0	359.264	1.694	40	30		FDEBRO
C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(C)C)[NH2+][C@@]21c2ccccc2NC1=O	ZINC000015972730	210145541	/nfs/dbraw/zinc/14/55/41/210145541.db2.gz	UODRRSHNGLIZDL-DICRZQGBSA-N	1	0	353.422	1.639	40	30		FDEBRO
Cc1ccc(C2[N+](=O)[C@@]3(CCCCC3=NNC(N)=S)N(O)C2(C)C)o1	ZINC000007787380	518436748	/nfs/dbraw/zinc/43/67/48/518436748.db2.gz	YPQINPFBELRJJN-IQFISFIMSA-N	1	0	365.459	1.830	40	30		FDEBRO
CC(C)[C@@H]1CC[C@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1	ZINC000004065082	518284896	/nfs/dbraw/zinc/28/48/96/518284896.db2.gz	HBWIASDDPUEFOV-JZXOWHBKSA-O	1	0	363.478	1.700	40	30		FDEBRO
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	ZINC000005461318	518346230	/nfs/dbraw/zinc/34/62/30/518346230.db2.gz	OUZMXLBDQGEHAL-JUKXBMAYSA-N	1	0	351.443	1.123	40	30		FDEBRO
CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000019972736	220309246	/nfs/dbraw/zinc/30/92/46/220309246.db2.gz	ISJKDCCOZPILMA-QGZVFWFLSA-N	1	0	360.454	1.850	40	30		FDEBRO
COC(=O)c1ccc(Cn2c[n+](N=Cc3ccc(N(C)C)cc3)cn2)cc1	ZINC000003243191	518261464	/nfs/dbraw/zinc/26/14/64/518261464.db2.gz	QITGEEYSCOFYLA-CIAFOILYSA-N	1	0	364.429	1.954	40	30		FDEBRO
Oc1ccccc1/C=N\CCNCC[NH2+]CC/N=C\c1ccccc1O	ZINC000104364273	526370046	/nfs/dbraw/zinc/37/00/46/526370046.db2.gz	DSIPJYFJXDMVGG-MPKYGIEOSA-N	1	0	354.454	1.815	40	30		FDEBRO
N#Cc1ccc(C[N@H+]2CCOC[C@]3(CC(=O)N(c4ccncn4)C3)C2)cc1	ZINC000585104958	551572039	/nfs/dbraw/zinc/57/20/39/551572039.db2.gz	WMLXQAMHYHNUBU-HXUWFJFHSA-N	1	0	363.421	1.604	40	30		FDEBRO
C=C(C)C[NH+]1CCN(Cc2ccc(OCC(=O)N3CCOCC3)cc2)CC1	ZINC000022916136	210159574	/nfs/dbraw/zinc/15/95/74/210159574.db2.gz	VNSWQLUKKHEDEI-UHFFFAOYSA-N	1	0	373.497	1.618	40	30		FDEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)C3CCOCC3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055989	210095439	/nfs/dbraw/zinc/09/54/39/210095439.db2.gz	JGJXVQDQDLOHQZ-XLIONFOSSA-N	1	0	364.486	1.703	40	30		FDEBRO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccc1)c1ccccc1	ZINC000020314867	526268206	/nfs/dbraw/zinc/26/82/06/526268206.db2.gz	NLFAMKMBDYRYNP-SFHVURJKSA-N	1	0	366.417	1.847	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2ccccc2C#N)cc(-c2cccnc2)n1	ZINC000329016411	210131597	/nfs/dbraw/zinc/13/15/97/210131597.db2.gz	NFWKGDYXPPMLLP-UHFFFAOYSA-N	1	0	359.437	1.971	40	30		FDEBRO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccccc2C)[nH]c1=O	ZINC000020555690	263381515	/nfs/dbraw/zinc/38/15/15/263381515.db2.gz	DHVHBDNSTMIFQN-UHFFFAOYSA-N	1	0	357.414	1.941	40	30		FDEBRO
N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)Nc1ccccc1	ZINC000003995721	518283396	/nfs/dbraw/zinc/28/33/96/518283396.db2.gz	HTLWRKRZKFAAAH-KRWDZBQOSA-N	1	0	354.410	1.709	40	30	in-vitro	FDEBRO
Cn1cc(C[N@@H+]2CCC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cn1	ZINC000096048309	525128445	/nfs/dbraw/zinc/12/84/45/525128445.db2.gz	AFZQEHHPFUCJTP-PKOBYXMFSA-N	1	0	352.442	1.922	40	30		FDEBRO
C#CCN(C)Cc1nc(C2(O)CCN(C3CC[NH+](C)CC3)CC2)cs1	ZINC000225469769	537549717	/nfs/dbraw/zinc/54/97/17/537549717.db2.gz	FBMYQHYRCWJRRR-UHFFFAOYSA-N	1	0	362.543	1.586	40	30	biogenic,in-vitro	FDEBRO
Cc1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)C[N@H+]3C)no1	ZINC000585093960	551568288	/nfs/dbraw/zinc/56/82/88/551568288.db2.gz	SYFMQXLQMILCBC-INIZCTEOSA-N	1	0	353.426	1.835	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2ccccn2)n1	ZINC000329017337	223129434	/nfs/dbraw/zinc/12/94/34/223129434.db2.gz	NKSINHIIWJGSFN-UHFFFAOYSA-N	1	0	359.437	1.971	40	30		FDEBRO
C#CC[N@@H+](C)CC[C@@H]1CC[C@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1	ZINC000030879339	519399705	/nfs/dbraw/zinc/39/97/05/519399705.db2.gz	YSHLGKIUBQVDSD-FHWLQOOXSA-N	1	0	360.454	1.175	40	30	biogenic,in-vitro	FDEBRO
CC(C)[C@@H]1CC[C@H](C)[C@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1	ZINC000229898554	537575808	/nfs/dbraw/zinc/57/58/08/537575808.db2.gz	HBWIASDDPUEFOV-LZLYRXPVSA-O	1	0	363.478	1.700	40	30		FDEBRO
Cc1cc(CN2CC3(C2)C[C@@H](COc2ccc(C#N)cn2)C[N@H+]3C)no1	ZINC000585093961	551568293	/nfs/dbraw/zinc/56/82/93/551568293.db2.gz	SYFMQXLQMILCBC-MRXNPFEDSA-N	1	0	353.426	1.835	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2ccccc2C#N)cc(C(F)(F)F)n1	ZINC000328966525	223126459	/nfs/dbraw/zinc/12/64/59/223126459.db2.gz	CMHLORXGESGGOA-UHFFFAOYSA-N	1	0	350.348	1.928	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2ccccc2C#N)cc(-c2ccccn2)n1	ZINC000328981811	223128054	/nfs/dbraw/zinc/12/80/54/223128054.db2.gz	GWRQKKBMUCOQHP-UHFFFAOYSA-N	1	0	359.437	1.971	40	30		FDEBRO
O=C(C[N+]12CC=C(CO)[C@H]1[C@H](O)CC2)c1ccc(Br)cc1	ZINC000005182196	518334113	/nfs/dbraw/zinc/33/41/13/518334113.db2.gz	LOKCFKNKOKYQJW-HMZVSMPESA-N	1	0	353.236	1.514	40	30		FDEBRO
OCC[NH+](CCO)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21	ZINC000026919843	527547628	/nfs/dbraw/zinc/54/76/28/527547628.db2.gz	KSNMZOZSQHLYCK-OAHLLOKOSA-N	1	0	356.422	1.084	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2ccccc2C#N)cc(-c2ccncc2)n1	ZINC000329020371	223129366	/nfs/dbraw/zinc/12/93/66/223129366.db2.gz	OBVRCJYXYAWFQJ-UHFFFAOYSA-N	1	0	359.437	1.971	40	30		FDEBRO
CC[N@H+](C)[C@H]1COC2(C1)CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2	ZINC000096220818	222084306	/nfs/dbraw/zinc/08/43/06/222084306.db2.gz	LGDUAUAXZPWKLW-MRXNPFEDSA-N	1	0	363.483	1.822	40	30		FDEBRO
C=CCN1C(=O)[C@H]2[C@@H](CC(C)C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@@H]2C1=O	ZINC000009044396	518495035	/nfs/dbraw/zinc/49/50/35/518495035.db2.gz	UODRRSHNGLIZDL-OLPIVMHESA-N	1	0	353.422	1.639	40	30		FDEBRO
O=C(C[N+]12CC=C(CO)[C@H]1[C@@H](O)CC2)c1ccc(Br)cc1	ZINC000005182193	518334042	/nfs/dbraw/zinc/33/40/42/518334042.db2.gz	LOKCFKNKOKYQJW-CCLCZBONSA-N	1	0	353.236	1.514	40	30		FDEBRO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(C)cc2)[nH]c1=O	ZINC000020503070	520716265	/nfs/dbraw/zinc/71/62/65/520716265.db2.gz	WUZDCGUIWWDQLR-UHFFFAOYSA-N	1	0	357.414	1.941	40	30		FDEBRO
CN1CCN(c2ncc3c(n2)CC[C@@H]([NH2+]Cc2cccc(C#N)c2)C3)CC1	ZINC000306123693	536426668	/nfs/dbraw/zinc/42/66/68/536426668.db2.gz	ATZYCWUQXUUEAP-LJQANCHMSA-N	1	0	362.481	1.747	40	30		FDEBRO
C[NH+](C)CCNc1nc(Nc2cccc(C#N)c2)cc(-c2cccnc2)n1	ZINC000329015973	223129559	/nfs/dbraw/zinc/12/95/59/223129559.db2.gz	NEOSSMAIBHZBSQ-UHFFFAOYSA-N	1	0	359.437	1.971	40	30		FDEBRO
CC(C)C[N@@H+]1CCN(C)C(=O)C12CCN(C(=O)c1cccc(C#N)c1)CC2	ZINC000096230272	222090678	/nfs/dbraw/zinc/09/06/78/222090678.db2.gz	QNBPWJHQUWBZJQ-UHFFFAOYSA-N	1	0	368.481	1.963	40	30		FDEBRO
CC(=O)N1c2ccccc2[C@]2(N=C(Nc3cccc(C)c3)NC(=[NH2+])N2)C1=O	ZINC000019339164	263374315	/nfs/dbraw/zinc/37/43/15/263374315.db2.gz	YLWHWWLIWUOMBY-IBGZPJMESA-N	1	0	362.393	1.236	40	30		FDEBRO
N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@H]2O)c1	ZINC000077264455	523279103	/nfs/dbraw/zinc/27/91/03/523279103.db2.gz	QLQXRKCFFWVVQI-QRVBRYPASA-N	1	0	369.396	1.345	40	30	biogenic,in-vitro	FDEBRO
N#Cc1ccc(C[N@H+]2CCOC[C@@]3(CC(=O)N(c4ccncn4)C3)C2)cc1	ZINC000585104954	551571813	/nfs/dbraw/zinc/57/18/13/551571813.db2.gz	WMLXQAMHYHNUBU-FQEVSTJZSA-N	1	0	363.421	1.604	40	30		FDEBRO
CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@@H]1c1ccc(Cl)cc1	ZINC000020026939	220308384	/nfs/dbraw/zinc/30/83/84/220308384.db2.gz	ILNCUHKSRHFNPS-OAHLLOKOSA-N	1	0	352.818	1.596	40	30		FDEBRO
CC(=O)N1c2ccccc2[C@@]2(N=C(Nc3cccc(C)c3)NC(=[NH2+])N2)C1=O	ZINC000019339160	263374373	/nfs/dbraw/zinc/37/43/73/263374373.db2.gz	YLWHWWLIWUOMBY-LJQANCHMSA-N	1	0	362.393	1.236	40	30		FDEBRO
CC1(C)C(c2cccs2)[N+](=O)[C@]2(CCCCC2=NNC(N)=S)N1O	ZINC000007787374	518436122	/nfs/dbraw/zinc/43/61/22/518436122.db2.gz	BOKMSZHXOLNLHS-QAEAHILHSA-N	1	0	367.500	1.990	40	30		FDEBRO
CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(C)c(Cl)c2)n1	ZINC000013634069	518662896	/nfs/dbraw/zinc/66/28/96/518662896.db2.gz	ZKHDUCDZACMTNZ-UHFFFAOYSA-N	1	0	363.805	1.896	40	30		FDEBRO
N#Cc1cccc(C[N@@H+]2CCOC[C@]3(CC[C@@H](Cn4cncn4)O3)C2)c1	ZINC000306139090	534806401	/nfs/dbraw/zinc/80/64/01/534806401.db2.gz	SPCPKSIGXARGOY-OALUTQOASA-N	1	0	353.426	1.600	40	30		FDEBRO
C=C1[C@@H](O)[C@]23C[C@H]1[C@H](O)C[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	ZINC000169671340	525626217	/nfs/dbraw/zinc/62/62/17/525626217.db2.gz	AZAZKLKDEOMJBJ-NQGVWTFRSA-N	1	0	359.510	1.792	40	30	biogenic,in-vitro	FDEBRO
Cn1cc(CN2CC3(C2)C[C@H](COc2ccc(C#N)cn2)C[N@@H+]3C)cn1	ZINC000585093854	571124010	/nfs/dbraw/zinc/12/40/10/571124010.db2.gz	JWXTYFVPOVOULL-INIZCTEOSA-N	1	0	352.442	1.272	40	30		FDEBRO
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCC[NH+](C)C)c(=O)c21	ZINC000072335372	203800135	/nfs/dbraw/zinc/80/01/35/203800135.db2.gz	LIOGCIFHPKGEIC-UHFFFAOYSA-N	1	0	371.441	1.507	40	30		FDEBRO
OCC[NH+](CCO)C[C@H](O)CON=C1c2ccccc2-c2ccccc21	ZINC000026919846	527548210	/nfs/dbraw/zinc/54/82/10/527548210.db2.gz	KSNMZOZSQHLYCK-HNNXBMFYSA-N	1	0	356.422	1.084	40	30		FDEBRO
C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1	ZINC000067870669	518742969	/nfs/dbraw/zinc/74/29/69/518742969.db2.gz	JGOQBVNVEYEXPP-HRCADAONSA-N	1	0	369.556	1.855	40	30	biogenic,in-vitro	FDEBRO
C=CCN1CC[C@@]2(C[N@H+](Cc3cnn(C)c3)C[C@H]2c2nccs2)C1=O	ZINC000306125149	537601366	/nfs/dbraw/zinc/60/13/66/537601366.db2.gz	CIBPKWYBUBPLPR-YJBOKZPZSA-N	1	0	357.483	1.881	40	30		FDEBRO
C[C@@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@]12CCN(CC(=O)N(C)C)C2=O	ZINC000096201704	525148820	/nfs/dbraw/zinc/14/88/20/525148820.db2.gz	PDLBVLSCZKPHNO-FOIQADDNSA-N	1	0	354.454	1.317	40	30		FDEBRO
CCC[C@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1([NH3+])NC2=O	ZINC000102717556	206230572	/nfs/dbraw/zinc/23/05/72/206230572.db2.gz	JQQIKQWMRUJFLZ-ZTTFOMCMSA-N	1	0	363.421	1.927	40	30		FDEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3cccnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055982	203818800	/nfs/dbraw/zinc/81/88/00/203818800.db2.gz	GQBXLEPXQIVQQQ-XLIONFOSSA-N	1	0	357.454	1.985	40	30		FDEBRO
Cn1cc(C[N@@H+]2CCC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1	ZINC000107730699	206023344	/nfs/dbraw/zinc/02/33/44/206023344.db2.gz	AFZQEHHPFUCJTP-MJGOQNOKSA-N	1	0	352.442	1.922	40	30		FDEBRO
C=CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1	ZINC000067870671	204303135	/nfs/dbraw/zinc/30/31/35/204303135.db2.gz	IFDVFDZTVCKSRL-OKZBNKHCSA-N	1	0	363.527	1.793	40	30	biogenic,in-vitro	FDEBRO
CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CC[NH+](C)CC1	ZINC000059489981	522338358	/nfs/dbraw/zinc/33/83/58/522338358.db2.gz	IRIKSEFZIQDXIF-UHFFFAOYSA-N	1	0	355.420	1.339	40	30		FDEBRO
C=CCN1c2ccccc2[C@@]2([NH2+][C@@H](CC(C)C)[C@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000085699392	524364608	/nfs/dbraw/zinc/36/46/08/524364608.db2.gz	QIDWEBHGJLGEGZ-CCFTVXDOSA-N	1	0	367.449	1.663	40	30		FDEBRO
Cn1cc(C[N@@H+]2CCC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cn1	ZINC000107730691	206022785	/nfs/dbraw/zinc/02/27/85/206022785.db2.gz	AFZQEHHPFUCJTP-IEBWSBKVSA-N	1	0	352.442	1.922	40	30		FDEBRO
C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)C)[NH2+][C@@]21c2cc(F)ccc2NC1=O	ZINC000015972509	518739787	/nfs/dbraw/zinc/73/97/87/518739787.db2.gz	KKLGMHMENFHEAW-ZTENYAIWSA-N	1	0	357.385	1.388	40	30		FDEBRO
COC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)OC	ZINC000004085640	204120905	/nfs/dbraw/zinc/12/09/05/204120905.db2.gz	QYBZORASFQWCSU-SQJBMSRPSA-N	1	0	353.459	1.722	40	30		FDEBRO
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	ZINC000005461323	204209359	/nfs/dbraw/zinc/20/93/59/204209359.db2.gz	OUZMXLBDQGEHAL-TVRUUFEMSA-N	1	0	351.443	1.123	40	30		FDEBRO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccccc2OC)[nH]c1=O	ZINC000020503580	263381624	/nfs/dbraw/zinc/38/16/24/263381624.db2.gz	GRNGPQRMFYJIHF-UHFFFAOYSA-N	1	0	373.413	1.641	40	30		FDEBRO
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C[NH3+]	ZINC000036399330	208164542	/nfs/dbraw/zinc/16/45/42/208164542.db2.gz	GKIIPELRVUJWDO-VWUMJDOOSA-N	1	0	361.482	1.748	40	30		FDEBRO
C[NH+](C)CCN1CCO[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]2C1	ZINC000096249596	209143988	/nfs/dbraw/zinc/14/39/88/209143988.db2.gz	NIUTWTQMMGXLOF-RTBURBONSA-N	1	0	356.470	1.283	40	30		FDEBRO
N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@H]2O)c1	ZINC000077264255	208199036	/nfs/dbraw/zinc/19/90/36/208199036.db2.gz	HBEWIKYEFZPBNE-INMHGKMJSA-N	1	0	357.435	1.268	40	30	biogenic,in-vitro	FDEBRO
CC[N@H+](C)[C@@H]1COC2(C1)CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2	ZINC000096220820	209138253	/nfs/dbraw/zinc/13/82/53/209138253.db2.gz	LGDUAUAXZPWKLW-INIZCTEOSA-N	1	0	363.483	1.822	40	30		FDEBRO
CC(C)[C@@H]1CC[C@@H](C)[C@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1	ZINC000229898538	537575022	/nfs/dbraw/zinc/57/50/22/537575022.db2.gz	HBWIASDDPUEFOV-JFIYKMOQSA-O	1	0	363.478	1.700	40	30		FDEBRO
N#Cc1ccc(C(=O)N[C@H]2CO[C@@H](C[NH+]3CCC(F)(F)CC3)[C@@H]2O)cc1	ZINC000514289052	560033572	/nfs/dbraw/zinc/03/35/72/560033572.db2.gz	PJBWCZAPRUUNQH-HRCADAONSA-N	1	0	365.380	1.147	40	30	biogenic,in-vitro	FDEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055983	525127168	/nfs/dbraw/zinc/12/71/68/525127168.db2.gz	FDYFIPYQINZOQK-BEFAXECRSA-N	1	0	358.442	1.380	40	30		FDEBRO
C=CCN1C(=O)[C@H]2[C@@H](C(C)C)[NH2+][C@@]3(c4cc(F)ccc4NC3=O)[C@@H]2C1=O	ZINC000101232396	525218579	/nfs/dbraw/zinc/21/85/79/525218579.db2.gz	KKLGMHMENFHEAW-GJRWTSMGSA-N	1	0	357.385	1.388	40	30		FDEBRO
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@@H]1COCC[N@H+](CCO)C1	ZINC000257277336	571321728	/nfs/dbraw/zinc/32/17/28/571321728.db2.gz	NXORZBUEPAQXEP-AWEZNQCLSA-N	1	0	373.482	1.945	40	30		FDEBRO
CC(=O)C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000019972737	518841742	/nfs/dbraw/zinc/84/17/42/518841742.db2.gz	ISJKDCCOZPILMA-KRWDZBQOSA-N	1	0	360.454	1.850	40	30		FDEBRO
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCCCC3)[C@H]2O)c1	ZINC000012529631	518618179	/nfs/dbraw/zinc/61/81/79/518618179.db2.gz	PPBYETUBSSXTGW-HSFUPAIVSA-N	1	0	372.425	1.019	40	30	biogenic,in-vitro	FDEBRO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1ccccc1)c1ccccc1	ZINC000020314872	526267686	/nfs/dbraw/zinc/26/76/86/526267686.db2.gz	NLFAMKMBDYRYNP-GOSISDBHSA-N	1	0	366.417	1.847	40	30		FDEBRO
O=C(C1=C(O)C(=O)N(CC[NH2+]CCO)[C@H]1c1ccccn1)c1ccccc1	ZINC000019972722	526268090	/nfs/dbraw/zinc/26/80/90/526268090.db2.gz	JVERWDORYIYICW-KRWDZBQOSA-N	1	0	367.405	1.242	40	30		FDEBRO
Cc1cc(C[N@@H+]2C[C@@H]3OC[C@H](CCOc4ccc(C#N)cn4)[C@@H]3C2)n(C)n1	ZINC000306134042	210054472	/nfs/dbraw/zinc/05/44/72/210054472.db2.gz	NCHLFQSMDTYRLB-WDSOQIARSA-N	1	0	367.453	1.911	40	30		FDEBRO
C=CCN1CC[C@]2(C[N@H+](Cc3cnn(C)c3)C[C@@H]2c2nccs2)C1=O	ZINC000306125146	537601467	/nfs/dbraw/zinc/60/14/67/537601467.db2.gz	CIBPKWYBUBPLPR-CRAIPNDOSA-N	1	0	357.483	1.881	40	30		FDEBRO
CC(C)OC(=O)C[N+](C)(C)CCN1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O	ZINC000026957444	519748856	/nfs/dbraw/zinc/74/88/56/519748856.db2.gz	HUKYINNMCRPEPZ-UONOGXRCSA-N	1	0	357.858	1.532	40	30		FDEBRO
O=C(NC1CC[NH+](CCc2ccccc2)CC1)N1CCN(C2CC2)C(=O)C1	ZINC000328714245	571109521	/nfs/dbraw/zinc/10/95/21/571109521.db2.gz	OASNOKHKYMGEQP-UHFFFAOYSA-N	1	0	370.497	1.914	40	30		FDEBRO
CC(=O)NC[C@H]1CC[C@@]2(COCC[N@H+](Cc3ccc(OCC#N)cc3)C2)O1	ZINC000306144201	571042812	/nfs/dbraw/zinc/04/28/12/571042812.db2.gz	YZAIOLONHDNWFK-WOJBJXKFSA-N	1	0	373.453	1.475	40	30		FDEBRO
N#Cc1cccc(C[NH2+][C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)c1	ZINC000077264359	523279126	/nfs/dbraw/zinc/27/91/26/523279126.db2.gz	MDEBTWXTICHSAP-QRVBRYPASA-N	1	0	351.406	1.206	40	30	biogenic,in-vitro	FDEBRO
CC(C)[C@H]1CC[C@@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1	ZINC000004065076	518285889	/nfs/dbraw/zinc/28/58/89/518285889.db2.gz	HBWIASDDPUEFOV-RYRKJORJSA-O	1	0	363.478	1.700	40	30		FDEBRO
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	ZINC000005461315	518346069	/nfs/dbraw/zinc/34/60/69/518346069.db2.gz	OUZMXLBDQGEHAL-LYPURALISA-N	1	0	351.443	1.123	40	30		FDEBRO
COc1ccccc1N1CCN(C(=O)C[n+]2ccc(N(C)C)cc2)CC1	ZINC000035291291	524547190	/nfs/dbraw/zinc/54/71/90/524547190.db2.gz	RQKRDBGCSBSHSL-UHFFFAOYSA-N	1	0	355.462	1.398	40	30		FDEBRO
CC(=O)C1=C(O)C(=O)N(CCC[NH2+]CCO)[C@H]1c1ccc(Cl)cc1	ZINC000020026941	220308210	/nfs/dbraw/zinc/30/82/10/220308210.db2.gz	ILNCUHKSRHFNPS-HNNXBMFYSA-N	1	0	352.818	1.596	40	30		FDEBRO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2cccc(C)c2)[nH]c1=O	ZINC000020477884	520716375	/nfs/dbraw/zinc/71/63/75/520716375.db2.gz	PJYWSAGEEWGMLA-UHFFFAOYSA-N	1	0	357.414	1.941	40	30		FDEBRO
C[n+]1ccc(C(=O)NCCC[N+](C)(C)Cc2ccccc2)cc1/C=N/[O-]	ZINC000001846393	525398244	/nfs/dbraw/zinc/39/82/44/525398244.db2.gz	QAIZYWSAILKJQP-UHFFFAOYSA-P	1	0	356.470	1.716	40	30		FDEBRO
Cc1ccc(C2[N+](=O)[C@]3(CCCCC3=NNC(N)=S)N(O)C2(C)C)o1	ZINC000007787381	568255979	/nfs/dbraw/zinc/25/59/79/568255979.db2.gz	YPQINPFBELRJJN-YAJBTMAUSA-N	1	0	365.459	1.830	40	30		FDEBRO
NC(=O)c1cncc(C#CC2(NC(=O)C[NH+]3CCCCC3)CCCCC2)c1	ZINC000012224506	210139931	/nfs/dbraw/zinc/13/99/31/210139931.db2.gz	UMZQMPMHTNWNFG-UHFFFAOYSA-N	1	0	368.481	1.837	40	30		FDEBRO
COC(C[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)OC	ZINC000004085633	219541340	/nfs/dbraw/zinc/54/13/40/219541340.db2.gz	QYBZORASFQWCSU-QMWCDGKBSA-N	1	0	353.459	1.722	40	30		FDEBRO
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H]1CCC[N@H+]1CC	ZINC000408708743	570659950	/nfs/dbraw/zinc/65/99/50/570659950.db2.gz	MBAWIPCZCOKARE-CQSZACIVSA-N	1	0	358.442	1.141	40	30		FDEBRO
C=CCN1c2ccccc2[C@@]2([NH2+][C@@H](CC(C)C)[C@@H]3C(=O)N(C)C(=O)[C@H]32)C1=O	ZINC000015319095	220151340	/nfs/dbraw/zinc/15/13/40/220151340.db2.gz	QIDWEBHGJLGEGZ-MEOSDYHSSA-N	1	0	367.449	1.663	40	30		FDEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3ccccn3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055985	222005823	/nfs/dbraw/zinc/00/58/23/222005823.db2.gz	WFJHPHZGVRRXJK-UZLBHIALSA-N	1	0	357.454	1.985	40	30		FDEBRO
CC(C)[C@@H]1CC[C@@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1	ZINC000004065079	518285653	/nfs/dbraw/zinc/28/56/53/518285653.db2.gz	HBWIASDDPUEFOV-NUJGCVRESA-O	1	0	363.478	1.700	40	30		FDEBRO
C[n+]1cc(C(=O)NCCC[N+](C)(C)Cc2ccccc2)ccc1/C=N/[O-]	ZINC000001749666	525398168	/nfs/dbraw/zinc/39/81/68/525398168.db2.gz	MRICCXXBEVJJST-UHFFFAOYSA-P	1	0	356.470	1.716	40	30		FDEBRO
Oc1ccccc1/C=N/CCNCC[NH2+]CC/N=C/c1ccccc1O	ZINC000104364281	526370543	/nfs/dbraw/zinc/37/05/43/526370543.db2.gz	DSIPJYFJXDMVGG-DFEHQXHXSA-N	1	0	354.454	1.815	40	30		FDEBRO
CN1CCN(c2ncc3c(n2)CC[C@H]([NH2+]Cc2cccc(C#N)c2)C3)CC1	ZINC000306123692	536426884	/nfs/dbraw/zinc/42/68/84/536426884.db2.gz	ATZYCWUQXUUEAP-IBGZPJMESA-N	1	0	362.481	1.747	40	30		FDEBRO
C=CCc1c(COC)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]c1=O	ZINC000022448667	132373985	/nfs/dbraw/zinc/37/39/85/132373985.db2.gz	GNYHGSNTPPBFQJ-UHFFFAOYSA-N	1	0	354.454	1.967	40	30		FDEBRO
C=CC[N@@H+]1C[C@@H]2CN(C(=O)c3ccnnc3)CCC[C@]2(C(=O)OCC)C1	ZINC000096055984	222005731	/nfs/dbraw/zinc/00/57/31/222005731.db2.gz	XYWCODQHNYGBNZ-APWZRJJASA-N	1	0	358.442	1.380	40	30		FDEBRO
CCOC(=O)CCc1c(C)nc(NC(=[NH2+])Nc2ccc(F)cc2)[nH]c1=O	ZINC000020503061	520716542	/nfs/dbraw/zinc/71/65/42/520716542.db2.gz	VPRYGGNCOJSNLV-UHFFFAOYSA-N	1	0	361.377	1.771	40	30		FDEBRO
C=CCNC(=O)Cn1nnc(-c2ccc(C[NH+]3CCC(C)CC3)cc2)n1	ZINC000035290081	518902948	/nfs/dbraw/zinc/90/29/48/518902948.db2.gz	RRHFEQLVJIKPRK-UHFFFAOYSA-N	1	0	354.458	1.874	40	30		FDEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1	ZINC000003838670	518280464	/nfs/dbraw/zinc/28/04/64/518280464.db2.gz	XRVWHBHPKWYVFH-ZACQAIPSSA-N	1	0	366.469	1.695	40	30	biogenic,in-vitro	FDEBRO
C[NH+](C)CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	ZINC000072389655	522231785	/nfs/dbraw/zinc/23/17/85/522231785.db2.gz	WGMUQOSTRJLMLH-UHFFFAOYSA-N	1	0	359.433	1.959	40	30		FDEBRO
N#Cc1cccc(C[N@@H+]2CCOC[C@@]3(CC[C@@H](Cn4cncn4)O3)C2)c1	ZINC000306139091	534806935	/nfs/dbraw/zinc/80/69/35/534806935.db2.gz	SPCPKSIGXARGOY-RBUKOAKNSA-N	1	0	353.426	1.600	40	30		FDEBRO
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2ccccn2)nn1	ZINC000003838671	291035329	/nfs/dbraw/zinc/03/53/29/291035329.db2.gz	XRVWHBHPKWYVFH-BBWFWOEESA-N	1	0	366.469	1.695	40	30	biogenic,in-vitro	FDEBRO
C#CC[N@@H+](C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1	ZINC000020503934	518851114	/nfs/dbraw/zinc/85/11/14/518851114.db2.gz	JPPKBHSVXPZWRP-OKZBNKHCSA-N	1	0	361.511	1.240	40	30	biogenic,in-vitro	FDEBRO
N#CCc1cccc2c1CCN(C(=O)N[C@@H]1CCO[C@H]1C1CC[NH2+]CC1)C2	ZINC000685939092	568430284	/nfs/dbraw/zinc/43/02/84/568430284.db2.gz	MMVAJHCQJVDGEZ-UXHICEINSA-N	1	0	368.481	1.977	40	30		FDEBRO
CN1C[C@@]2(CCN(Cc3ccnn3C)C[C@@H]2O)O/C1=N\c1ccccc1	ZINC000257341688	571163158	/nfs/dbraw/zinc/16/31/58/571163158.db2.gz	ZLKTYCBIJWIWEB-WSUGQWEGSA-N	1	0	355.442	1.375	40	30		FDEBRO
CC1(C)C(c2cccs2)[N+](=O)[C@@]2(CCCCC2=NNC(N)=S)N1O	ZINC000058158077	221099477	/nfs/dbraw/zinc/09/94/77/221099477.db2.gz	BOKMSZHXOLNLHS-VUVCFOEZSA-N	1	0	367.500	1.990	40	30		FDEBRO
CC(C)[C@H]1CC[C@H](C)[C@@H](OC(=O)C[n+]2cccc(C(=O)NCCO)c2)C1	ZINC000004065078	518285280	/nfs/dbraw/zinc/28/52/80/518285280.db2.gz	HBWIASDDPUEFOV-BQFCYCMXSA-O	1	0	363.478	1.700	40	30		FDEBRO