smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[N@@H+](CC(=O)NCCC#N)Cc1ccccc1	ZINC000044875223	175269468	/nfs/dbraw/zinc/26/94/68/175269468.db2.gz	ZEFSWZNMDCZXBS-UHFFFAOYSA-N	1	1	259.353	1.927	40	30		CDEBMO
CC[N@H+](CC(=O)NCCC#N)Cc1cccs1	ZINC000044889314	175272423	/nfs/dbraw/zinc/27/24/23/175272423.db2.gz	QIVWQVMJAVWNKJ-UHFFFAOYSA-N	1	1	251.355	1.600	40	30		CDEBMO
CC[N@@H+](CC(=O)NCCC#N)Cc1cccs1	ZINC000044889314	175272424	/nfs/dbraw/zinc/27/24/24/175272424.db2.gz	QIVWQVMJAVWNKJ-UHFFFAOYSA-N	1	1	251.355	1.600	40	30		CDEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3ccccn3)CC[N@H+]2C1	ZINC000096110682	348741747	/nfs/dbraw/zinc/74/17/47/348741747.db2.gz	JFGWDQKGGSGPOY-HZPDHXFCSA-N	1	1	273.380	1.543	40	30		CDEBMO
CN1C(=O)C[C@H]2[C@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000096183759	358712965	/nfs/dbraw/zinc/71/29/65/358712965.db2.gz	VWSYWVRFLQODCK-KGLIPLIRSA-N	1	1	255.321	1.363	40	30		CDEBMO
C[C@]1(N2CCCCC2)C[C@]2(O)/C(=N/O)CCCC2[N+]1=O	ZINC000100633959	364239289	/nfs/dbraw/zinc/23/92/89/364239289.db2.gz	DPWDKYYZDRKCND-YICFRCMRSA-N	1	1	281.356	1.289	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@@H]2CC[N@@H+](C)C2)cc1	ZINC000059235005	392016946	/nfs/dbraw/zinc/01/69/46/392016946.db2.gz	AVLKYCMLUHXGOX-LLVKDONJSA-N	1	1	255.339	1.404	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@@H]2CC[N@H+](C)C2)cc1	ZINC000059235005	392016952	/nfs/dbraw/zinc/01/69/52/392016952.db2.gz	AVLKYCMLUHXGOX-LLVKDONJSA-N	1	1	255.339	1.404	40	30		CDEBMO
CCOC(=O)C(C(C)=O)=C1NC(=[NH2+])c2ccccc21	ZINC000223813462	276272194	/nfs/dbraw/zinc/27/21/94/276272194.db2.gz	RULQGZZCPBZAIM-QXMHVHEDSA-N	1	1	258.277	1.269	40	30		CDEBMO
CCOC(=O)c1ccc(/N=C/c2c[nH+]c(N)nc2N)cc1	ZINC000001703294	355948121	/nfs/dbraw/zinc/94/81/21/355948121.db2.gz	LPRPVWGPCMQLIJ-REZTVBANSA-N	1	1	285.307	1.568	40	30		CDEBMO
COC(C[N@@H+]1CCc2c(C#N)c(N)sc2C1)OC	ZINC000225451220	374427946	/nfs/dbraw/zinc/42/79/46/374427946.db2.gz	YDHZNYAHCSLRGA-UHFFFAOYSA-N	1	1	267.354	1.179	40	30		CDEBMO
COC(C[N@H+]1CCc2c(C#N)c(N)sc2C1)OC	ZINC000225451220	374427953	/nfs/dbraw/zinc/42/79/53/374427953.db2.gz	YDHZNYAHCSLRGA-UHFFFAOYSA-N	1	1	267.354	1.179	40	30		CDEBMO
C=CCN1CC[C@]2(CCC[N@@H+](C[C@@H]3CCOC3)C2)C1=O	ZINC000096224054	390983273	/nfs/dbraw/zinc/98/32/73/390983273.db2.gz	YVWPKONUCFKMLR-HOCLYGCPSA-N	1	1	278.396	1.523	40	30		CDEBMO
C[N@H+]1Cc2cncn2C[C@@H](COc2ccc(C#N)cn2)C1	ZINC000096206794	375062548	/nfs/dbraw/zinc/06/25/48/375062548.db2.gz	FWCKGFRAXBCFNG-ZDUSSCGKSA-N	1	1	283.335	1.290	40	30		CDEBMO
C[N@@H+]1Cc2cncn2C[C@@H](COc2ccc(C#N)cn2)C1	ZINC000096206794	375062553	/nfs/dbraw/zinc/06/25/53/375062553.db2.gz	FWCKGFRAXBCFNG-ZDUSSCGKSA-N	1	1	283.335	1.290	40	30		CDEBMO
C=CCN1C(=O)C[C@H]2[C@@H]1CC[N@H+]2Cc1csc(C)n1	ZINC000096245852	390984503	/nfs/dbraw/zinc/98/45/03/390984503.db2.gz	VGAYUIJMRGYYBB-STQMWFEESA-N	1	1	277.393	1.813	40	30		CDEBMO
C=CCN1C(=O)C[C@H]2[C@@H]1CC[N@@H+]2Cc1csc(C)n1	ZINC000096245852	390984508	/nfs/dbraw/zinc/98/45/08/390984508.db2.gz	VGAYUIJMRGYYBB-STQMWFEESA-N	1	1	277.393	1.813	40	30		CDEBMO
C=CCN1C[C@@H]2C[N@@H+](Cc3cccs3)C[C@@H]2C1=O	ZINC000096245007	390984581	/nfs/dbraw/zinc/98/45/81/390984581.db2.gz	LUKQTXJFLLMBDH-AAEUAGOBSA-N	1	1	262.378	1.824	40	30		CDEBMO
CC1=C(c2ccccc2)OS(=O)(=O)C[C@@H]1[NH+](C)C	ZINC000031769465	356769016	/nfs/dbraw/zinc/76/90/16/356769016.db2.gz	GWTIZKMKCVCGOF-LBPRGKRZSA-N	1	1	267.350	1.708	40	30		CDEBMO
N#Cc1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1	ZINC000019691091	374774716	/nfs/dbraw/zinc/77/47/16/374774716.db2.gz	NKCJJPSBCYBYKO-UHFFFAOYSA-N	1	1	290.323	1.601	40	30		CDEBMO
C#CCC(C)(C)OC[C@H](O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000028295244	391728673	/nfs/dbraw/zinc/72/86/73/391728673.db2.gz	ULYFPOYSVRWWBS-HZSPNIEDSA-N	1	1	269.385	1.275	40	30		CDEBMO
C=CC[N@H+]1CCCN(C(=O)c2nn(C)cc2Cl)CC1	ZINC000072252462	176349949	/nfs/dbraw/zinc/34/99/49/176349949.db2.gz	JLNHZTBFEIJIOW-UHFFFAOYSA-N	1	1	282.775	1.407	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)c2nn(C)cc2Cl)CC1	ZINC000072252462	176349951	/nfs/dbraw/zinc/34/99/51/176349951.db2.gz	JLNHZTBFEIJIOW-UHFFFAOYSA-N	1	1	282.775	1.407	40	30		CDEBMO
CN1CCO[C@H]2CC[N@H+](Cc3ccc(F)c(C#N)c3)C[C@@H]21	ZINC000108524534	186220856	/nfs/dbraw/zinc/22/08/56/186220856.db2.gz	BSOGBLHXYBOXOT-HOTGVXAUSA-N	1	1	289.354	1.602	40	30		CDEBMO
CN1CCO[C@H]2CC[N@@H+](Cc3ccc(F)c(C#N)c3)C[C@@H]21	ZINC000108524534	186220857	/nfs/dbraw/zinc/22/08/57/186220857.db2.gz	BSOGBLHXYBOXOT-HOTGVXAUSA-N	1	1	289.354	1.602	40	30		CDEBMO
CCC[C@@H]1CN(c2ccnc(C#N)c2)CC[N@H+]1CCOC	ZINC000286647021	357650671	/nfs/dbraw/zinc/65/06/71/357650671.db2.gz	XNDVYAOQVXVXJZ-MRXNPFEDSA-N	1	1	288.395	1.890	40	30		CDEBMO
C[N@@H+](Cc1ccc(F)c(C#N)c1)[C@]1(CO)CCOC1	ZINC000330882074	203349692	/nfs/dbraw/zinc/34/96/92/203349692.db2.gz	AKBQOPJCHSSHIF-AWEZNQCLSA-N	1	1	264.300	1.281	40	30		CDEBMO
C=CCN1CC[C@@]2(CCC[N@@H+](Cc3nccn3C)C2)C1=O	ZINC000096224110	390983003	/nfs/dbraw/zinc/98/30/03/390983003.db2.gz	ALCSAJGECMZJPI-MRXNPFEDSA-N	1	1	288.395	1.421	40	30		CDEBMO
C=CCN1CC[C@@]2(CCC[N@H+](Cc3nccn3C)C2)C1=O	ZINC000096224110	390983004	/nfs/dbraw/zinc/98/30/04/390983004.db2.gz	ALCSAJGECMZJPI-MRXNPFEDSA-N	1	1	288.395	1.421	40	30		CDEBMO
C=CCN1CC[C@@]2(CCC[N@@H+](C[C@@H]3CCOC3)C2)C1=O	ZINC000096224056	390984095	/nfs/dbraw/zinc/98/40/95/390984095.db2.gz	YVWPKONUCFKMLR-GOEBONIOSA-N	1	1	278.396	1.523	40	30		CDEBMO
C=CC[N@@H+]1CC[C@H]2[C@H]1CCN2C(=O)c1cncc(C)c1	ZINC000096184355	342557901	/nfs/dbraw/zinc/55/79/01/342557901.db2.gz	SQRYXYDXQDSPIE-CABCVRRESA-N	1	1	271.364	1.865	40	30		CDEBMO
C[N@@H+](CCO)C1(CNc2nccnc2C#N)CCCCC1	ZINC000074277978	361320041	/nfs/dbraw/zinc/32/00/41/361320041.db2.gz	IUMLODAPXQOART-UHFFFAOYSA-N	1	1	289.383	1.387	40	30		CDEBMO
CC1CCC([N@H+](CC(=O)NCC#N)C[C@H]2CCCO2)CC1	ZINC000075834184	366890567	/nfs/dbraw/zinc/89/05/67/366890567.db2.gz	BLSMQOCEHCXUGG-YMAMQOFZSA-N	1	1	293.411	1.686	40	30		CDEBMO
C=CCOC[C@@H]1c2c(ncn2C)CC[N@@H+]1CC1CC1	ZINC000096260292	390984071	/nfs/dbraw/zinc/98/40/71/390984071.db2.gz	JCRPVJCHNGCVME-CQSZACIVSA-N	1	1	261.369	1.932	40	30		CDEBMO
C=CC[N@H+](Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1	ZINC000575421398	364818433	/nfs/dbraw/zinc/81/84/33/364818433.db2.gz	QHFXESYLBCZSLL-HNNXBMFYSA-N	1	1	294.420	1.834	40	30		CDEBMO
C=CC[N@@H+](Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1	ZINC000575421398	364818439	/nfs/dbraw/zinc/81/84/39/364818439.db2.gz	QHFXESYLBCZSLL-HNNXBMFYSA-N	1	1	294.420	1.834	40	30		CDEBMO
CC[NH+]1CCN(C[C@H](C)CNc2cnc(C#N)cn2)CC1	ZINC000121803706	373118788	/nfs/dbraw/zinc/11/87/88/373118788.db2.gz	MWJIPVBXQLJAKN-CYBMUJFWSA-N	1	1	288.399	1.034	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)CCc2cnn(C)c2C)CC1	ZINC000072252448	176349891	/nfs/dbraw/zinc/34/98/91/176349891.db2.gz	PUBYZKRERVUYBN-UHFFFAOYSA-N	1	1	290.411	1.381	40	30		CDEBMO
N#CCC(=O)N1CCC[C@]2(CCC[N@H+]2Cc2ccncc2)C1	ZINC000096071497	185086952	/nfs/dbraw/zinc/08/69/52/185086952.db2.gz	UZDKBTGSUSWTLW-KRWDZBQOSA-N	1	1	298.390	1.952	40	30		CDEBMO
[NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccco1	ZINC000013151750	366451970	/nfs/dbraw/zinc/45/19/70/366451970.db2.gz	QCQSZCVHSGYWEO-UHFFFAOYSA-N	1	1	289.247	1.860	40	30		CDEBMO
CN(C)C(=O)[C@@H]1C[C@H]2[C@H](CC[N@H+]2Cc2cccc(C#N)c2)O1	ZINC000096186559	375062369	/nfs/dbraw/zinc/06/23/69/375062369.db2.gz	DRGYJOFLRRHEFR-JYJNAYRXSA-N	1	1	299.374	1.378	40	30		CDEBMO
C=C(C)CNC(=O)NCCC[N@@H+]1CCC[C@H](C)C1	ZINC000161984974	342434583	/nfs/dbraw/zinc/43/45/83/342434583.db2.gz	IUVUYZDBQRKQCR-ZDUSSCGKSA-N	1	1	253.390	1.984	40	30		CDEBMO
C#C[C@@](C)(CC)OC[C@H](O)C[N@H+]1CCC[C@H](C)C1	ZINC000035354132	390166767	/nfs/dbraw/zinc/16/67/67/390166767.db2.gz	HHHCNLPFZRQVIP-ZNMIVQPWSA-N	1	1	253.386	1.898	40	30		CDEBMO
CC[C@H]1C[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)CCS1	ZINC000076072082	392520811	/nfs/dbraw/zinc/52/08/11/392520811.db2.gz	QHVZCXRYSFVFRZ-JSGCOSHPSA-N	1	1	281.425	1.622	40	30		CDEBMO
CC[C@H]1C[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)CCS1	ZINC000076072082	392520819	/nfs/dbraw/zinc/52/08/19/392520819.db2.gz	QHVZCXRYSFVFRZ-JSGCOSHPSA-N	1	1	281.425	1.622	40	30		CDEBMO
CC(C)[N@@H+](CC(=O)N[C@](C)(C#N)C(C)C)C1CCOCC1	ZINC000077322804	177252671	/nfs/dbraw/zinc/25/26/71/177252671.db2.gz	ZHDRXWXEWIHCSU-MRXNPFEDSA-N	1	1	295.427	1.930	40	30		CDEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3ccncc3)CC[N@H+]2C1	ZINC000096054985	185075550	/nfs/dbraw/zinc/07/55/50/185075550.db2.gz	UKFCDXYLROZUFX-HOTGVXAUSA-N	1	1	273.380	1.543	40	30		CDEBMO
C=CCO[C@H]1CO[C@]2(C1)CCC[N@H+](Cc1cnn(C)c1)C2	ZINC000107730504	186189230	/nfs/dbraw/zinc/18/92/30/186189230.db2.gz	CSQCQKJIYUVYIB-CVEARBPZSA-N	1	1	291.395	1.746	40	30		CDEBMO
[NH2+]=C(NCc1ccco1)Nc1ncccc1[N+](=O)[O-]	ZINC000225241384	359565210	/nfs/dbraw/zinc/56/52/10/359565210.db2.gz	GRLIPNUKTYBXJH-UHFFFAOYSA-N	1	1	261.241	1.510	40	30		CDEBMO
CC[C@H]1C[N@H+](CC(=O)N[C@@](C)(C#N)C(C)C)CCS1	ZINC000076073887	366967873	/nfs/dbraw/zinc/96/78/73/366967873.db2.gz	BPDMNASQHWMMOM-JSGCOSHPSA-N	1	1	283.441	1.868	40	30		CDEBMO
CC[C@H]1C[N@@H+](CC(=O)N[C@@](C)(C#N)C(C)C)CCS1	ZINC000076073887	366967878	/nfs/dbraw/zinc/96/78/78/366967878.db2.gz	BPDMNASQHWMMOM-JSGCOSHPSA-N	1	1	283.441	1.868	40	30		CDEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3ccoc3)CC[N@H+]2C1	ZINC000096054967	185075359	/nfs/dbraw/zinc/07/53/59/185075359.db2.gz	PEWSDNBMXABREM-GJZGRUSLSA-N	1	1	262.353	1.741	40	30		CDEBMO
CN1C[C@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000585103312	342212800	/nfs/dbraw/zinc/21/28/00/342212800.db2.gz	BFPDBCBJUUVMQP-KRWDZBQOSA-N	1	1	299.374	1.239	40	30		CDEBMO
CC[NH+]1CCN(c2nn(-c3ccccc3C)nc2C#N)CC1	ZINC000256048062	350908363	/nfs/dbraw/zinc/90/83/63/350908363.db2.gz	QLBDZYREBYUVJB-UHFFFAOYSA-N	1	1	296.378	1.589	40	30		CDEBMO
C=CC[N@H+]1CCC[C@]12CCCN(C(=O)[C@@H]1CCCO1)C2	ZINC000096214870	378374334	/nfs/dbraw/zinc/37/43/34/378374334.db2.gz	XSZMLNRZLFLXSI-HOCLYGCPSA-N	1	1	278.396	1.808	40	30		CDEBMO
Cc1cc(N2CC[NH+](C)CC2)nc(SCCC#N)n1	ZINC000005926564	356063411	/nfs/dbraw/zinc/06/34/11/356063411.db2.gz	IXVUTPIVDKIXDQ-UHFFFAOYSA-N	1	1	277.397	1.543	40	30		CDEBMO
C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)[C@H]1CCCO1)C2	ZINC000248179306	361282561	/nfs/dbraw/zinc/28/25/61/361282561.db2.gz	XSZMLNRZLFLXSI-GDBMZVCRSA-N	1	1	278.396	1.808	40	30		CDEBMO
C=C(C)C[NH+]1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1	ZINC000079035348	374760625	/nfs/dbraw/zinc/76/06/25/374760625.db2.gz	LAJADQANQOPFTF-KRWDZBQOSA-N	1	1	299.418	1.986	40	30		CDEBMO
O=C([C@@H]1CCC[N@@H+](C[C@H]2CO2)C1)N1CCCCC1	ZINC000252486937	390475494	/nfs/dbraw/zinc/47/54/94/390475494.db2.gz	PDGPTTPQFVCBMQ-OLZOCXBDSA-N	1	1	252.358	1.110	40	30		CDEBMO
C=CCNC(=O)c1cc(C)nc([C@@H]2CCC[N@H+](C)C2)n1	ZINC000072369304	176383546	/nfs/dbraw/zinc/38/35/46/176383546.db2.gz	UDIGTVOPCGKXQJ-GFCCVEGCSA-N	1	1	274.368	1.510	40	30		CDEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)COC)C2	ZINC000096214856	391771802	/nfs/dbraw/zinc/77/18/02/391771802.db2.gz	IQRRFQJOZTYTHY-CQSZACIVSA-N	1	1	252.358	1.276	40	30		CDEBMO
C=CC[N@@H+]1CCC[C@@]12CCCN(S(C)(=O)=O)C2	ZINC000096214854	391772187	/nfs/dbraw/zinc/77/21/87/391772187.db2.gz	WYMVJMBCRCLACF-LBPRGKRZSA-N	1	1	258.387	1.062	40	30		CDEBMO
C=CC[N@@H+]1CC[C@@H]2[C@H]1CCN2C(=O)c1cncc(C)c1	ZINC000096184357	342557836	/nfs/dbraw/zinc/55/78/36/342557836.db2.gz	SQRYXYDXQDSPIE-HUUCEWRRSA-N	1	1	271.364	1.865	40	30		CDEBMO
Cc1cc(N2CC[NH+](C)CC2)nc(SC[C@H]2CO2)n1	ZINC000006189375	356069677	/nfs/dbraw/zinc/06/96/77/356069677.db2.gz	UBZMDNPKIGRJNP-LLVKDONJSA-N	1	1	280.397	1.028	40	30		CDEBMO
CC[C@@H]1C[N@H+](CC(=O)N[C@@](C)(C#N)C(C)C)CCS1	ZINC000076073879	366968191	/nfs/dbraw/zinc/96/81/91/366968191.db2.gz	BPDMNASQHWMMOM-OCCSQVGLSA-N	1	1	283.441	1.868	40	30		CDEBMO
CC[C@@H]1C[N@@H+](CC(=O)N[C@@](C)(C#N)C(C)C)CCS1	ZINC000076073879	366968196	/nfs/dbraw/zinc/96/81/96/366968196.db2.gz	BPDMNASQHWMMOM-OCCSQVGLSA-N	1	1	283.441	1.868	40	30		CDEBMO
C[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)C[C@]12CCNC2=O	ZINC000096201621	256820808	/nfs/dbraw/zinc/82/08/08/256820808.db2.gz	SYGBJYAPQYSHJB-MLGOLLRUSA-N	1	1	269.348	1.516	40	30		CDEBMO
C=CCN1C(=O)CO[C@@H]2C[N@@H+](Cc3ccc(C)o3)C[C@H]21	ZINC000096246302	390984193	/nfs/dbraw/zinc/98/41/93/390984193.db2.gz	UFZNTTPJIZWCMY-ZIAGYGMSSA-N	1	1	276.336	1.186	40	30		CDEBMO
C=CCN1C(=O)CO[C@@H]2C[N@H+](Cc3ccc(C)o3)C[C@H]21	ZINC000096246302	390984199	/nfs/dbraw/zinc/98/41/99/390984199.db2.gz	UFZNTTPJIZWCMY-ZIAGYGMSSA-N	1	1	276.336	1.186	40	30		CDEBMO
CC(C)[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)C1CCOCC1	ZINC000077323422	177253002	/nfs/dbraw/zinc/25/30/02/177253002.db2.gz	CPGMWOKRUWXUIC-INIZCTEOSA-N	1	1	293.411	1.684	40	30		CDEBMO
C=CCN(C)C(=O)NCCC[N@@H+]1CCC[C@@H](C)C1	ZINC000153887093	346436581	/nfs/dbraw/zinc/43/65/81/346436581.db2.gz	YGNQLJARZIBKIC-CYBMUJFWSA-N	1	1	253.390	1.936	40	30		CDEBMO
Cc1cc(N2CCCC2)ccc1/C=[NH+]/NC(N)=S	ZINC000000563969	355917518	/nfs/dbraw/zinc/91/75/18/355917518.db2.gz	LTLCFVQLZKZLHU-OQLLNIDSSA-N	1	1	262.382	1.762	40	30		CDEBMO
COCC[N@H+]1C[C@H]2CN(CC#N)CC[C@@]2(c2ccccc2)C1	ZINC000306139299	392104963	/nfs/dbraw/zinc/10/49/63/392104963.db2.gz	SUENDLHMGPHUAO-MSOLQXFVSA-N	1	1	299.418	1.732	40	30		CDEBMO
C[NH+]1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1	ZINC000005879275	273899495	/nfs/dbraw/zinc/89/94/95/273899495.db2.gz	STRLPRVVGFONBP-UHFFFAOYSA-N	1	1	271.280	1.090	40	30		CDEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2nccn2C)O1	ZINC000096186069	378371395	/nfs/dbraw/zinc/37/13/95/378371395.db2.gz	BKOHBAPKTVYTMH-KKUMJFAQSA-N	1	1	291.395	1.745	40	30		CDEBMO
C=CCOC[C@@H]1CC[C@H]2[C@H](CC[N@@H+]2Cc2nccn2C)O1	ZINC000096186069	378371400	/nfs/dbraw/zinc/37/14/00/378371400.db2.gz	BKOHBAPKTVYTMH-KKUMJFAQSA-N	1	1	291.395	1.745	40	30		CDEBMO
COc1cccc([C@@H]2CCC[N@@H+]2CC(=O)NCCC#N)c1	ZINC000044894484	175273500	/nfs/dbraw/zinc/27/35/00/175273500.db2.gz	WWKUPZCGPHSPHL-HNNXBMFYSA-N	1	1	287.363	1.862	40	30		CDEBMO
COc1cccc([C@@H]2CCC[N@H+]2CC(=O)NCCC#N)c1	ZINC000044894484	175273502	/nfs/dbraw/zinc/27/35/02/175273502.db2.gz	WWKUPZCGPHSPHL-HNNXBMFYSA-N	1	1	287.363	1.862	40	30		CDEBMO
CNc1ccc(/C=[NH+]/N2CCOCC2)cc1[N+](=O)[O-]	ZINC000033044004	359283454	/nfs/dbraw/zinc/28/34/54/359283454.db2.gz	GDXLQVNZZYIRIF-NTEUORMPSA-N	1	1	264.285	1.303	40	30		CDEBMO
C=CCOC[C@H]1CC[C@H]2[C@H](CC[N@@H+]2Cc2cnn(C)c2)O1	ZINC000096186680	378370780	/nfs/dbraw/zinc/37/07/80/378370780.db2.gz	KXSXZTCBVFYQDP-PMPSAXMXSA-N	1	1	291.395	1.745	40	30		CDEBMO
O[C@H](CO/N=C1/CCc2ccccc21)C[NH+]1CCOCC1	ZINC000104273368	275058159	/nfs/dbraw/zinc/05/81/59/275058159.db2.gz	FOBBIJINXQJVPL-HYEKCJMVSA-N	1	1	290.363	1.047	40	30		CDEBMO
C[C@@H]1c2cc(-c3csc(NC(N)=[NH2+])n3)ccc2NC1=O	ZINC000019200427	358033308	/nfs/dbraw/zinc/03/33/08/358033308.db2.gz	CQUNHLZVPLLHNG-ZCFIWIBFSA-N	1	1	287.348	1.771	40	30		CDEBMO
C[N@H+]1C[C@H](NC(=O)c2cncnc2)[C@@H](c2ccccc2)C1	ZINC000329554338	391013786	/nfs/dbraw/zinc/01/37/86/391013786.db2.gz	GRBFRFCPROXMFO-CABCVRRESA-N	1	1	282.347	1.879	40	30		CDEBMO
C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2COC(=O)NCCC	ZINC000008300098	413136524	/nfs/dbraw/zinc/13/65/24/413136524.db2.gz	NVLHOKNALWLRPD-RWMBFGLXSA-N	1	1	250.342	1.466	40	30	biogenic,in-vitro	CDEBMO
COCCN1C(=O)C[C@H]2[C@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000096183843	375061355	/nfs/dbraw/zinc/06/13/55/375061355.db2.gz	HUCQACMMHHJORJ-CVEARBPZSA-N	1	1	299.374	1.380	40	30		CDEBMO
OCC[C@@H]1CCCC[N@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	ZINC000016138003	357489171	/nfs/dbraw/zinc/48/91/71/357489171.db2.gz	VUNZXGNWQTWYDB-QCMVDPEJSA-N	1	1	252.358	1.852	40	30		CDEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1CCC[C@H](C)C1	ZINC000035074986	361194967	/nfs/dbraw/zinc/19/49/67/361194967.db2.gz	OXEJFWJPBRYXHA-KBPBESRZSA-N	1	1	253.386	1.898	40	30		CDEBMO
C=C(C)C[NH+]1CCN(C(=O)Cn2nc(C)cc2C)CC1	ZINC000072398354	176396623	/nfs/dbraw/zinc/39/66/23/176396623.db2.gz	CTHCHTQEVRRGNI-UHFFFAOYSA-N	1	1	276.384	1.220	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccncc3)CC[N@H+]2C1	ZINC000096054984	185076132	/nfs/dbraw/zinc/07/61/32/185076132.db2.gz	UKFCDXYLROZUFX-JKSUJKDBSA-N	1	1	273.380	1.543	40	30		CDEBMO
C#CCNC(=O)N1CCC[N@@H+](Cc2ccccc2)CC1	ZINC000079264616	374057026	/nfs/dbraw/zinc/05/70/26/374057026.db2.gz	XTLOHUDWEANIPW-UHFFFAOYSA-N	1	1	271.364	1.537	40	30		CDEBMO
C=CCN1CC[N@H+]([C@@H]2CCOC2)Cc2cccnc21	ZINC000096198895	378370690	/nfs/dbraw/zinc/37/06/90/378370690.db2.gz	VHZAUOSICMQUDM-CQSZACIVSA-N	1	1	259.353	1.679	40	30		CDEBMO
C=CCOC[C@@H]1Cn2nccc2C[N@H+]([C@H]2CCOC2)C1	ZINC000107210705	391631432	/nfs/dbraw/zinc/63/14/32/391631432.db2.gz	CMTAPZIWXWOEBR-ZFWWWQNUSA-N	1	1	277.368	1.306	40	30		CDEBMO
Cc1cc(N2CC[NH+](C)CC2)nc(Cl)c1C#N	ZINC000000162906	274706268	/nfs/dbraw/zinc/70/62/68/274706268.db2.gz	HKQQDWOJLMCOPR-UHFFFAOYSA-N	1	1	250.733	1.667	40	30		CDEBMO
C[N@H+]1C[C@H](C(=O)NO)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000056659708	277202211	/nfs/dbraw/zinc/20/22/11/277202211.db2.gz	HDSMKLNPMPPCHR-YGRLFVJLSA-N	1	1	283.331	1.543	40	30		CDEBMO
C=CCOCc1n[nH]c2c1C[N@@H+](C1CCOCC1)C2	ZINC000096086699	185093990	/nfs/dbraw/zinc/09/39/90/185093990.db2.gz	PSLAUADNQPCRAZ-UHFFFAOYSA-N	1	1	263.341	1.607	40	30		CDEBMO
C=CCOCc1n[nH]c2c1C[N@H+](C1CCOCC1)C2	ZINC000096086699	185093991	/nfs/dbraw/zinc/09/39/91/185093991.db2.gz	PSLAUADNQPCRAZ-UHFFFAOYSA-N	1	1	263.341	1.607	40	30		CDEBMO
C=CCN1CC[N@H+]([C@H]2CCOC2)Cc2cccnc21	ZINC000248023052	361252233	/nfs/dbraw/zinc/25/22/33/361252233.db2.gz	VHZAUOSICMQUDM-AWEZNQCLSA-N	1	1	259.353	1.679	40	30		CDEBMO
Cc1nc2c(cc1C#N)[C@H]([NH2+]CCO)Oc1ccccc1-2	ZINC000013220955	374661179	/nfs/dbraw/zinc/66/11/79/374661179.db2.gz	XOKZSXIQLADSQA-MRXNPFEDSA-N	1	1	281.315	1.902	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3cccnc3)CC[N@H+]2C1	ZINC000096054980	185075539	/nfs/dbraw/zinc/07/55/39/185075539.db2.gz	JHYRBASBBOCVIN-JKSUJKDBSA-N	1	1	273.380	1.543	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1ccc(C)o1	ZINC000096055618	185076096	/nfs/dbraw/zinc/07/60/96/185076096.db2.gz	MRDGBSNAJYRUKX-UONOGXRCSA-N	1	1	260.337	1.949	40	30		CDEBMO
CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1cccc(C#N)c1	ZINC000107198274	186162597	/nfs/dbraw/zinc/16/25/97/186162597.db2.gz	OGYCTVFQVDRUIK-LSDHHAIUSA-N	1	1	269.348	1.753	40	30		CDEBMO
N#CCCN1CC[N@H+](Cc2ccccc2)CCC1=O	ZINC000057467238	359099741	/nfs/dbraw/zinc/09/97/41/359099741.db2.gz	LNBZRERAMRZVOL-UHFFFAOYSA-N	1	1	257.337	1.635	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CC[N@H+]2C1	ZINC000096183237	378371518	/nfs/dbraw/zinc/37/15/18/378371518.db2.gz	TYRFJKIGKQDUKN-UONOGXRCSA-N	1	1	289.379	1.126	40	30		CDEBMO
C=C(C)C[N@H+]1CCCC[C@@H]1CCNS(C)(=O)=O	ZINC000052134012	345247268	/nfs/dbraw/zinc/24/72/68/345247268.db2.gz	IZBJERREOUSXDD-GFCCVEGCSA-N	1	1	260.403	1.356	40	30		CDEBMO
C[C@H](c1cccc(C#N)c1)[N@H+]1C[C@@H](C)[C@H](C(N)=O)C1	ZINC000286178335	290246421	/nfs/dbraw/zinc/24/64/21/290246421.db2.gz	MVBINIGGFFORBA-JTNHKYCSSA-N	1	1	257.337	1.672	40	30		CDEBMO
CN(C)c1cc(NC(=O)[C@H]2COCCN2C)cc[nH+]1	ZINC000328964860	391400165	/nfs/dbraw/zinc/40/01/65/391400165.db2.gz	MBFSYHPQZHWDPU-LLVKDONJSA-N	1	1	264.329	1.066	40	30		CDEBMO
NC(=S)N/[NH+]=C/c1cc2c3c(c1)CCCN3CCC2	ZINC000016982431	283396666	/nfs/dbraw/zinc/39/66/66/283396666.db2.gz	LDVLEKDNPACMEG-CXUHLZMHSA-N	1	1	274.393	1.553	40	30		CDEBMO
CCOC(=O)c1sc(NC(=O)C[NH+](C)C)c(C#N)c1C	ZINC000409385081	374132825	/nfs/dbraw/zinc/13/28/25/374132825.db2.gz	IZKWAMSVWVKBIB-UHFFFAOYSA-N	1	1	295.364	1.605	40	30		CDEBMO
CC(C)CNC(=S)N/[NH+]=C/c1ccc(N)cc1	ZINC000005421219	170097597	/nfs/dbraw/zinc/09/75/97/170097597.db2.gz	OYRMBWQIWOOKOD-OVCLIPMQSA-N	1	1	250.371	1.723	40	30		CDEBMO
C=CC[N@@H+]1CCOC[C@]2(CN(Cc3ccco3)CCO2)C1	ZINC000096049781	185073994	/nfs/dbraw/zinc/07/39/94/185073994.db2.gz	FEGIMCHNRDMTSF-MRXNPFEDSA-N	1	1	292.379	1.369	40	30		CDEBMO
C=CC[N@H+]1CCOC[C@]2(CN(Cc3ccco3)CCO2)C1	ZINC000096049781	185073997	/nfs/dbraw/zinc/07/39/97/185073997.db2.gz	FEGIMCHNRDMTSF-MRXNPFEDSA-N	1	1	292.379	1.369	40	30		CDEBMO
CC[NH+]1CCN(c2nn(-c3cccc(C)c3)nc2C#N)CC1	ZINC000256048140	350907891	/nfs/dbraw/zinc/90/78/91/350907891.db2.gz	QZTNOUOUBJOVAU-UHFFFAOYSA-N	1	1	296.378	1.589	40	30		CDEBMO
C=CC[N@H+]1CCC[C@]12CCCN(C(=O)[C@H]1CCCO1)C2	ZINC000248179697	361282164	/nfs/dbraw/zinc/28/21/64/361282164.db2.gz	XSZMLNRZLFLXSI-ZBFHGGJFSA-N	1	1	278.396	1.808	40	30		CDEBMO
Cc1ocnc1CNC(=O)N(C)[C@@H]1CC[N@H+](C)C[C@H]1C	ZINC000329387095	361496895	/nfs/dbraw/zinc/49/68/95/361496895.db2.gz	QAOUKPKTNQHFDU-ZWNOBZJWSA-N	1	1	280.372	1.669	40	30		CDEBMO
CC[NH+]1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1	ZINC000022124393	273666291	/nfs/dbraw/zinc/66/62/91/273666291.db2.gz	CTJOTPXRNYNCCH-UHFFFAOYSA-N	1	1	260.297	1.608	40	30		CDEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3nccs3)CC[N@H+]2C1	ZINC000096054973	185076011	/nfs/dbraw/zinc/07/60/11/185076011.db2.gz	PXTUZUPJWZYRDH-OLZOCXBDSA-N	1	1	279.409	1.604	40	30		CDEBMO
CC(C)n1c2ccccc2nc1[C@H](C)[NH2+]CC(=O)NCC#N	ZINC000162341539	342436332	/nfs/dbraw/zinc/43/63/32/342436332.db2.gz	ULZWEYCQPJFNAT-LBPRGKRZSA-N	1	1	299.378	1.908	40	30		CDEBMO
CC[NH+]1CCN(C[C@@H](C)CNc2cnc(C#N)cn2)CC1	ZINC000121803552	373122801	/nfs/dbraw/zinc/12/28/01/373122801.db2.gz	MWJIPVBXQLJAKN-ZDUSSCGKSA-N	1	1	288.399	1.034	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@H]2CC[N@@H+](C)C2)cc1	ZINC000059235006	392016884	/nfs/dbraw/zinc/01/68/84/392016884.db2.gz	AVLKYCMLUHXGOX-NSHDSACASA-N	1	1	255.339	1.404	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@H]2CC[N@H+](C)C2)cc1	ZINC000059235006	392016890	/nfs/dbraw/zinc/01/68/90/392016890.db2.gz	AVLKYCMLUHXGOX-NSHDSACASA-N	1	1	255.339	1.404	40	30		CDEBMO
CCOC(=O)[C@@H]1CCC[N@H+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1	ZINC000016682729	527844007	/nfs/dbraw/zinc/84/40/07/527844007.db2.gz	NCGYHLNQCPKBQZ-JFTRQSNESA-N	1	1	280.368	1.890	40	30		CDEBMO
C=CC[N@@H+]1CCOC[C@@]2(CN(Cc3ccco3)CCO2)C1	ZINC000096049782	185074359	/nfs/dbraw/zinc/07/43/59/185074359.db2.gz	FEGIMCHNRDMTSF-INIZCTEOSA-N	1	1	292.379	1.369	40	30		CDEBMO
C=CC[N@H+]1CCOC[C@@]2(CN(Cc3ccco3)CCO2)C1	ZINC000096049782	185074361	/nfs/dbraw/zinc/07/43/61/185074361.db2.gz	FEGIMCHNRDMTSF-INIZCTEOSA-N	1	1	292.379	1.369	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3cccn3C)CC[N@H+]2C1	ZINC000096063754	185084560	/nfs/dbraw/zinc/08/45/60/185084560.db2.gz	HTFKEJMJYOZJRH-JKSUJKDBSA-N	1	1	275.396	1.486	40	30		CDEBMO
NC(=[NH2+])NN=Cc1ccc(OC(=O)c2ccccc2)cc1	ZINC000027833140	344997450	/nfs/dbraw/zinc/99/74/50/344997450.db2.gz	IAQNKPVTPWBNRH-VCHYOVAHSA-N	1	1	282.303	1.723	40	30		CDEBMO
C=CCc1cc(C[NH+]2CCOCC2)c(O)c(OC)c1	ZINC000031637915	364947777	/nfs/dbraw/zinc/94/77/77/364947777.db2.gz	UPCZNIJXFFIBBU-UHFFFAOYSA-N	1	1	263.337	1.962	40	30		CDEBMO
C[N@@H+](CC#CCNC(=O)C1CC1)Cc1ccccc1	ZINC000075165111	391601273	/nfs/dbraw/zinc/60/12/73/391601273.db2.gz	JYJCOXVCZGWHQU-UHFFFAOYSA-N	1	1	256.349	1.648	40	30		CDEBMO
C=CCc1cc(C(=O)N2CC[NH+](C)CC2)ccc1OC	ZINC000014398140	357214209	/nfs/dbraw/zinc/21/42/09/357214209.db2.gz	ZGPSVLCXFHTGPX-UHFFFAOYSA-N	1	1	274.364	1.811	40	30		CDEBMO
CN(C)[C@@H]1COC[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]21	ZINC000096185722	375061271	/nfs/dbraw/zinc/06/12/71/375061271.db2.gz	UAXBNOICCQJKFT-YESZJQIVSA-N	1	1	285.391	1.567	40	30		CDEBMO
C[NH+](C)[C@@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21	ZINC000096185722	375061276	/nfs/dbraw/zinc/06/12/76/375061276.db2.gz	UAXBNOICCQJKFT-YESZJQIVSA-N	1	1	285.391	1.567	40	30		CDEBMO
COCC[N@H+]1C[C@H]2CN(CC#N)CC[C@]2(c2ccccc2)C1	ZINC000096083256	185092894	/nfs/dbraw/zinc/09/28/94/185092894.db2.gz	SUENDLHMGPHUAO-QZTJIDSGSA-N	1	1	299.418	1.732	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccccn3)CC[N@H+]2C1	ZINC000096110684	185101422	/nfs/dbraw/zinc/10/14/22/185101422.db2.gz	JFGWDQKGGSGPOY-JKSUJKDBSA-N	1	1	273.380	1.543	40	30		CDEBMO
C[C@@H](c1cccc(C#N)c1)[N@H+]1C[C@@H](C)[C@H](C(N)=O)C1	ZINC000286178345	287142412	/nfs/dbraw/zinc/14/24/12/287142412.db2.gz	MVBINIGGFFORBA-UHIISALHSA-N	1	1	257.337	1.672	40	30		CDEBMO
C[N@H+]1CC[C@]2(C1)COCCN(C(=O)c1cccc(C#N)c1)C2	ZINC000096201939	375062113	/nfs/dbraw/zinc/06/21/13/375062113.db2.gz	GZPSFLWOYBHWKV-QGZVFWFLSA-N	1	1	299.374	1.353	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(C(=O)c3ccncc3)CC[N@H+]2C1	ZINC000096183248	378371548	/nfs/dbraw/zinc/37/15/48/378371548.db2.gz	DQQPFZGULIYSMJ-LSDHHAIUSA-N	1	1	287.363	1.183	40	30		CDEBMO
COCC[N@H+]1C[C@@H]2CN(CC#N)CC[C@]2(c2ccccc2)C1	ZINC000096083255	390912682	/nfs/dbraw/zinc/91/26/82/390912682.db2.gz	SUENDLHMGPHUAO-ZWKOTPCHSA-N	1	1	299.418	1.732	40	30		CDEBMO
CCCc1nc(NC(N)=[NH2+])sc1C(=O)OCC	ZINC000020374506	171170520	/nfs/dbraw/zinc/17/05/20/171170520.db2.gz	HHMWHIVIKCCNSL-UHFFFAOYSA-N	1	1	256.331	1.177	40	30		CDEBMO
C[NH+]1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1	ZINC000023249125	358467558	/nfs/dbraw/zinc/46/75/58/358467558.db2.gz	OLDBOQOQQMVPDS-UHFFFAOYSA-N	1	1	292.770	1.398	40	30		CDEBMO
C[N@@H+]1CCC[C@@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1	ZINC000332223226	375015897	/nfs/dbraw/zinc/01/58/97/375015897.db2.gz	YYVBIMUKRNSYSD-CYBMUJFWSA-N	1	1	296.334	1.172	40	30		CDEBMO
C[N@H+]1CCC[C@@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1	ZINC000332223226	375015901	/nfs/dbraw/zinc/01/59/01/375015901.db2.gz	YYVBIMUKRNSYSD-CYBMUJFWSA-N	1	1	296.334	1.172	40	30		CDEBMO
O/N=C1/[C@H]([NH+]2CCN(c3ccccn3)CC2)[C@@H]2CC[C@H]1C2	ZINC000005949389	391066081	/nfs/dbraw/zinc/06/60/81/391066081.db2.gz	RWJDQRPOUUEVIP-WMYUDYKJSA-N	1	1	286.379	1.832	40	30		CDEBMO
C=CC[NH+]1CCN(Cc2nnnn2C2CCCC2)CC1	ZINC000020121726	391347510	/nfs/dbraw/zinc/34/75/10/391347510.db2.gz	XFLICCZPJQDVHP-UHFFFAOYSA-N	1	1	276.388	1.092	40	30		CDEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3ccncc3)CC[N@H+]2C1	ZINC000096054982	185075404	/nfs/dbraw/zinc/07/54/04/185075404.db2.gz	UKFCDXYLROZUFX-HZPDHXFCSA-N	1	1	273.380	1.543	40	30		CDEBMO
CS(=O)(=O)OC[C@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000034289924	356811502	/nfs/dbraw/zinc/81/15/02/356811502.db2.gz	XOKVLWYBGMRAFA-ZDUSSCGKSA-N	1	1	269.366	1.485	40	30		CDEBMO
N#Cc1csc(C[NH2+]CCCN2CCC(O)CC2)c1	ZINC000304680445	374075451	/nfs/dbraw/zinc/07/54/51/374075451.db2.gz	ZAIDBWOCZDUWCT-UHFFFAOYSA-N	1	1	279.409	1.556	40	30		CDEBMO
C#CCNC(=O)[C@@H]1CCCN(c2cc(C)[nH+]c(C)n2)C1	ZINC000072389403	377138924	/nfs/dbraw/zinc/13/89/24/377138924.db2.gz	XAULKZAPESDYHH-CYBMUJFWSA-N	1	1	272.352	1.059	40	30		CDEBMO
NC(=S)N/[NH+]=C\c1cc2c3c(c1)CCCN3CCC2	ZINC000033488808	295199838	/nfs/dbraw/zinc/19/98/38/295199838.db2.gz	LDVLEKDNPACMEG-SXGWCWSVSA-N	1	1	274.393	1.553	40	30		CDEBMO
C=CCOC[C@@H]1c2nnn(C)c2CC[N@@H+]1CC1CC1	ZINC000096060511	185081425	/nfs/dbraw/zinc/08/14/25/185081425.db2.gz	GWDYNIIJZBESCM-CYBMUJFWSA-N	1	1	262.357	1.327	40	30		CDEBMO
C=CCOC[C@@H]1c2nnn(C)c2CC[N@H+]1CC1CC1	ZINC000096060511	185081426	/nfs/dbraw/zinc/08/14/26/185081426.db2.gz	GWDYNIIJZBESCM-CYBMUJFWSA-N	1	1	262.357	1.327	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1ccccn1	ZINC000096082995	185093241	/nfs/dbraw/zinc/09/32/41/185093241.db2.gz	OQRWPDYFWLMLMK-UONOGXRCSA-N	1	1	257.337	1.443	40	30		CDEBMO
CC(=O)N1CCO[C@H]2CC[N@@H+](Cc3cccc(C#N)c3)C[C@@H]21	ZINC000108532735	186222277	/nfs/dbraw/zinc/22/22/77/186222277.db2.gz	ZGFHRUCGFTYUMC-IRXDYDNUSA-N	1	1	299.374	1.380	40	30		CDEBMO
Cc1ccnc(N2CCN(c3ccc(N)[nH+]c3)CC2)c1C#N	ZINC000273396127	373795044	/nfs/dbraw/zinc/79/50/44/373795044.db2.gz	VSDZLLJPZDLLMU-UHFFFAOYSA-N	1	1	294.362	1.566	40	30		CDEBMO
C=CCNC(=O)c1nccnc1C[C@@H]1CCC[N@H+](C)C1	ZINC000257241010	190018679	/nfs/dbraw/zinc/01/86/79/190018679.db2.gz	HWGUPGWWZXONRL-LBPRGKRZSA-N	1	1	274.368	1.277	40	30		CDEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3nccs3)CC[N@H+]2C1	ZINC000096054975	185076681	/nfs/dbraw/zinc/07/66/81/185076681.db2.gz	PXTUZUPJWZYRDH-STQMWFEESA-N	1	1	279.409	1.604	40	30		CDEBMO
NC(=[NH2+])Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	ZINC000020457258	390232683	/nfs/dbraw/zinc/23/26/83/390232683.db2.gz	AAYTYDUUQQDZBH-UHFFFAOYSA-N	1	1	263.282	1.623	40	30		CDEBMO
Cc1csc(-c2nc[nH]c2[NH+]=CN2CCOCC2)n1	ZINC000101412916	358844822	/nfs/dbraw/zinc/84/48/22/358844822.db2.gz	RPAWRIHMSHPWMR-OVCLIPMQSA-N	1	1	277.353	1.834	40	30		CDEBMO
COc1cccc([C@H]2CCC[N@@H+]2CC(=O)NCCC#N)c1	ZINC000044894486	372009611	/nfs/dbraw/zinc/00/96/11/372009611.db2.gz	WWKUPZCGPHSPHL-OAHLLOKOSA-N	1	1	287.363	1.862	40	30		CDEBMO
COc1cccc([C@H]2CCC[N@H+]2CC(=O)NCCC#N)c1	ZINC000044894486	372009617	/nfs/dbraw/zinc/00/96/17/372009617.db2.gz	WWKUPZCGPHSPHL-OAHLLOKOSA-N	1	1	287.363	1.862	40	30		CDEBMO
C=CC[N@@H+]1CC[C@H]2OCCC[C@@]2(COCC(=O)N(C)C)C1	ZINC000096065042	185084057	/nfs/dbraw/zinc/08/40/57/185084057.db2.gz	YNIWLIHBTRUNIP-ZBFHGGJFSA-N	1	1	296.411	1.148	40	30		CDEBMO
C=CC[N@H+](Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1	ZINC000575421399	364818502	/nfs/dbraw/zinc/81/85/02/364818502.db2.gz	QHFXESYLBCZSLL-OAHLLOKOSA-N	1	1	294.420	1.834	40	30		CDEBMO
C=CC[N@@H+](Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1	ZINC000575421399	364818509	/nfs/dbraw/zinc/81/85/09/364818509.db2.gz	QHFXESYLBCZSLL-OAHLLOKOSA-N	1	1	294.420	1.834	40	30		CDEBMO
C=CCNC(=O)c1cc([C@H]2CCC[N@H+](C)C2)nc(C)n1	ZINC000257268600	190023609	/nfs/dbraw/zinc/02/36/09/190023609.db2.gz	MMJSIEJISONTGX-LBPRGKRZSA-N	1	1	274.368	1.510	40	30		CDEBMO
C=CCOCc1cncc2c1CC[N@@H+]([C@H]1CCOC1)C2	ZINC000096189374	378372974	/nfs/dbraw/zinc/37/29/74/378372974.db2.gz	HNLGNDVEYVURSW-HNNXBMFYSA-N	1	1	274.364	1.931	40	30		CDEBMO
C=CCOCc1cncc2c1CC[N@H+]([C@H]1CCOC1)C2	ZINC000096189374	378372980	/nfs/dbraw/zinc/37/29/80/378372980.db2.gz	HNLGNDVEYVURSW-HNNXBMFYSA-N	1	1	274.364	1.931	40	30		CDEBMO
C#CC1(OC[C@@H](O)C[NH+]2C[C@H](C)O[C@@H](C)C2)CCCCC1	ZINC000035075004	390141087	/nfs/dbraw/zinc/14/10/87/390141087.db2.gz	YFFWGZAYVYKKBR-JYJNAYRXSA-N	1	1	295.423	1.809	40	30		CDEBMO
C[N@H+]1CCC[C@]2(CN(c3cccc(C#N)c3)CCO2)C1	ZINC000063527688	277070817	/nfs/dbraw/zinc/07/08/17/277070817.db2.gz	QCAIHBGAQLIXRY-MRXNPFEDSA-N	1	1	271.364	1.859	40	30		CDEBMO
O=C([C@@H]1CCCC[N@H+]1C[C@H]1CO1)N1CCCCC1	ZINC000109690166	349844888	/nfs/dbraw/zinc/84/48/88/349844888.db2.gz	WVWZEJFUJALBRB-STQMWFEESA-N	1	1	252.358	1.252	40	30		CDEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1ccccc1	ZINC000096184347	256805154	/nfs/dbraw/zinc/80/51/54/256805154.db2.gz	SULYIUDSSVQUMO-LSDHHAIUSA-N	1	1	292.404	1.710	40	30		CDEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1ccccc1	ZINC000096184347	256805156	/nfs/dbraw/zinc/80/51/56/256805156.db2.gz	SULYIUDSSVQUMO-LSDHHAIUSA-N	1	1	292.404	1.710	40	30		CDEBMO
Cc1ccc(NC2=[NH+]C3(CCCC3)NC(=N)N2)cc1	ZINC000000203776	390135058	/nfs/dbraw/zinc/13/50/58/390135058.db2.gz	DUQVLTOGLKVROD-UHFFFAOYSA-N	1	1	257.341	1.970	40	30		CDEBMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)CCC	ZINC000008300013	391950196	/nfs/dbraw/zinc/95/01/96/391950196.db2.gz	ZULSJSWGYSXEHR-RWMBFGLXSA-N	1	1	272.414	1.212	40	30	biogenic,in-vitro	CDEBMO
C=C(C)C[NH+]1CCN(C(=O)Cn2nc(C)c(C)c2C)CC1	ZINC000072398272	176396574	/nfs/dbraw/zinc/39/65/74/176396574.db2.gz	BPQCGJUSISBZFH-UHFFFAOYSA-N	1	1	290.411	1.529	40	30		CDEBMO
CCNC(=S)N/[NH+]=C/c1ccc(N2CCOCC2)cc1	ZINC000006296176	482652417	/nfs/dbraw/zinc/65/24/17/482652417.db2.gz	VJJCADHVKJEKPH-LFIBNONCSA-N	1	1	292.408	1.341	40	30		CDEBMO
C=CCOC[C@H]1Cn2nccc2C[N@H+]([C@@H]2CCOC2)C1	ZINC000096189047	342557985	/nfs/dbraw/zinc/55/79/85/342557985.db2.gz	CMTAPZIWXWOEBR-UKRRQHHQSA-N	1	1	277.368	1.306	40	30		CDEBMO
C=CC[N@H+]1CCC[C@]12CCCN(C(=O)c1ccnnc1)C2	ZINC000096071431	185086833	/nfs/dbraw/zinc/08/68/33/185086833.db2.gz	XIHSQJRQBGACIJ-INIZCTEOSA-N	1	1	286.379	1.733	40	30		CDEBMO
[NH2+]=C(NCc1ccccn1)Nc1ncccc1[N+](=O)[O-]	ZINC000225243981	359565241	/nfs/dbraw/zinc/56/52/41/359565241.db2.gz	FHHHWXBFHLGYKR-UHFFFAOYSA-N	1	1	272.268	1.312	40	30		CDEBMO
CN(C)c1[nH+]cc(CNC(=O)Nc2cccc(C#N)c2)n1C	ZINC000079358806	374795351	/nfs/dbraw/zinc/79/53/51/374795351.db2.gz	GOIOZYQMDNKOIS-UHFFFAOYSA-N	1	1	298.350	1.679	40	30		CDEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3nccs3)CC[N@H+]2C1	ZINC000096054972	185075698	/nfs/dbraw/zinc/07/56/98/185075698.db2.gz	PXTUZUPJWZYRDH-CHWSQXEVSA-N	1	1	279.409	1.604	40	30		CDEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3ccccn3)CC[N@H+]2C1	ZINC000096110683	348741671	/nfs/dbraw/zinc/74/16/71/348741671.db2.gz	JFGWDQKGGSGPOY-CVEARBPZSA-N	1	1	273.380	1.543	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@H]1CC[N@H+]2Cc1csc(C)n1	ZINC000107251637	186164389	/nfs/dbraw/zinc/16/43/89/186164389.db2.gz	VGAYUIJMRGYYBB-CHWSQXEVSA-N	1	1	277.393	1.813	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@H]1CC[N@@H+]2Cc1csc(C)n1	ZINC000107251637	186164391	/nfs/dbraw/zinc/16/43/91/186164391.db2.gz	VGAYUIJMRGYYBB-CHWSQXEVSA-N	1	1	277.393	1.813	40	30		CDEBMO
N#Cc1cc2c([nH]c1=O)CC[N@@H+](CCc1ccccc1)C2	ZINC000043404477	356642386	/nfs/dbraw/zinc/64/23/86/356642386.db2.gz	JNTXREYPFBXGRS-UHFFFAOYSA-N	1	1	279.343	1.847	40	30		CDEBMO
N#Cc1cc2c([nH]c1=O)CC[N@H+](CCc1ccccc1)C2	ZINC000043404477	356642391	/nfs/dbraw/zinc/64/23/91/356642391.db2.gz	JNTXREYPFBXGRS-UHFFFAOYSA-N	1	1	279.343	1.847	40	30		CDEBMO
CS(=O)(=O)OC[C@@H]1CC[N@@H+](Cc2ccccc2)C1	ZINC000034289923	356811553	/nfs/dbraw/zinc/81/15/53/356811553.db2.gz	XOKVLWYBGMRAFA-CYBMUJFWSA-N	1	1	269.366	1.485	40	30		CDEBMO
Cc1ccc(S(=O)(=O)OC[C@H]2CC[N@H+](C)C2)cc1	ZINC000079436967	356996382	/nfs/dbraw/zinc/99/63/82/356996382.db2.gz	VJTVJXQQQBHVNN-LBPRGKRZSA-N	1	1	269.366	1.652	40	30		CDEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1CCC[C@@H](C)C1	ZINC000035074985	361193990	/nfs/dbraw/zinc/19/39/90/361193990.db2.gz	OXEJFWJPBRYXHA-KGLIPLIRSA-N	1	1	253.386	1.898	40	30		CDEBMO
C=CC[N@@H+]1CC[C@H]2[C@@H]1CCN2C(=O)c1cncc(C)c1	ZINC000096184356	378370500	/nfs/dbraw/zinc/37/05/00/378370500.db2.gz	SQRYXYDXQDSPIE-GJZGRUSLSA-N	1	1	271.364	1.865	40	30		CDEBMO
O[C@@H](CO/N=C1/CCc2ccccc21)C[NH+]1CCOCC1	ZINC000104273361	285307462	/nfs/dbraw/zinc/30/74/62/285307462.db2.gz	FOBBIJINXQJVPL-UPTRSRDDSA-N	1	1	290.363	1.047	40	30		CDEBMO
C=CCOC[C@H]1Cn2nccc2C[N@H+]([C@H]2CCOC2)C1	ZINC000107210703	391631787	/nfs/dbraw/zinc/63/17/87/391631787.db2.gz	CMTAPZIWXWOEBR-HIFRSBDPSA-N	1	1	277.368	1.306	40	30		CDEBMO
C[NH+](C)[C@H]1C=C(c2ccccc2)OS(=O)(=O)C1	ZINC000031768679	356769312	/nfs/dbraw/zinc/76/93/12/356769312.db2.gz	NBTQMOIUYUHZKF-NSHDSACASA-N	1	1	253.323	1.318	40	30		CDEBMO
O/N=C1/C2CN3CC1(Cc1ccc(O)cc1)C[N@@H+](C2)CC3	ZINC000104527738	346489984	/nfs/dbraw/zinc/48/99/84/346489984.db2.gz	HXFWYRFWSNITJW-ICFOKQHNSA-N	1	1	287.363	1.012	40	30		CDEBMO
CN(C)C(=O)[C@H]1C[C@H]2[C@H](CC[N@H+]2Cc2cccc(C#N)c2)O1	ZINC000096183608	375061180	/nfs/dbraw/zinc/06/11/80/375061180.db2.gz	DRGYJOFLRRHEFR-HRCADAONSA-N	1	1	299.374	1.378	40	30		CDEBMO
C[N@H+]1CC[C@@]2(C1)COCCN(Cc1cccc(C#N)c1)C2	ZINC000096201918	375062412	/nfs/dbraw/zinc/06/24/12/375062412.db2.gz	GUPRGULFAOASTP-KRWDZBQOSA-N	1	1	285.391	1.712	40	30		CDEBMO
C=C[C@H]1[C@H]2[NH+]=CC[C@@H]1C[C@H]2[C@H](O)C1=c2ccccc2=NCC1	ZINC000064218999	378358754	/nfs/dbraw/zinc/35/87/54/378358754.db2.gz	MVQZXXXBHKJVLF-KTOBFBLQSA-N	1	1	294.398	1.503	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@@H]2CCC[N@@H+](C)C2)cc1	ZINC000034432790	390408758	/nfs/dbraw/zinc/40/87/58/390408758.db2.gz	ZCBNKLBOYPCYSS-GFCCVEGCSA-N	1	1	269.366	1.795	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@@H]2CCC[N@H+](C)C2)cc1	ZINC000034432790	390408762	/nfs/dbraw/zinc/40/87/62/390408762.db2.gz	ZCBNKLBOYPCYSS-GFCCVEGCSA-N	1	1	269.366	1.795	40	30		CDEBMO
C#CC1(OC[C@@H](O)C[NH+]2C[C@@H](C)O[C@H](C)C2)CCCCC1	ZINC000012419838	391138515	/nfs/dbraw/zinc/13/85/15/391138515.db2.gz	YFFWGZAYVYKKBR-OAGGEKHMSA-N	1	1	295.423	1.809	40	30		CDEBMO
N#Cc1cc(N)ccc1NCCC[NH+]1CCOCC1	ZINC000020135027	171022819	/nfs/dbraw/zinc/02/28/19/171022819.db2.gz	XZEZYMMEWXQUEB-UHFFFAOYSA-N	1	1	260.341	1.275	40	30		CDEBMO
C=C(C)CNC(=O)NCCC[N@@H+]1CCC[C@@H](C)C1	ZINC000161984893	342434603	/nfs/dbraw/zinc/43/46/03/342434603.db2.gz	IUVUYZDBQRKQCR-CYBMUJFWSA-N	1	1	253.390	1.984	40	30		CDEBMO
CC(C)n1c2ccccc2nc1[C@@H](C)[NH2+]CC(=O)NCC#N	ZINC000162341411	342436298	/nfs/dbraw/zinc/43/62/98/342436298.db2.gz	ULZWEYCQPJFNAT-GFCCVEGCSA-N	1	1	299.378	1.908	40	30		CDEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)COC)C2	ZINC000096214855	391771819	/nfs/dbraw/zinc/77/18/19/391771819.db2.gz	IQRRFQJOZTYTHY-AWEZNQCLSA-N	1	1	252.358	1.276	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)c2c(C)nn(CC)c2C)CC1	ZINC000072252409	176350210	/nfs/dbraw/zinc/35/02/10/176350210.db2.gz	WTMVVPNZNRBXLT-UHFFFAOYSA-N	1	1	290.411	1.854	40	30		CDEBMO
C=C(C)C[NH+]1CCN(C(=O)C[C@@H](C)n2cccn2)CC1	ZINC000072398291	264266613	/nfs/dbraw/zinc/26/66/13/264266613.db2.gz	FDWNESHRQQUOEJ-CQSZACIVSA-N	1	1	276.384	1.555	40	30		CDEBMO
O=C1CCCN1CC#CC[N@@H+]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1	ZINC000005413199	170095945	/nfs/dbraw/zinc/09/59/45/170095945.db2.gz	JSIGXBPLLLEIPY-FZKCQIBNSA-N	1	1	272.392	1.590	40	30		CDEBMO
C=CC[N@@H+]1CC[C@@H]2OCCC[C@@]2(COCC(=O)N(C)C)C1	ZINC000096065044	185084806	/nfs/dbraw/zinc/08/48/06/185084806.db2.gz	YNIWLIHBTRUNIP-HOCLYGCPSA-N	1	1	296.411	1.148	40	30		CDEBMO
C=CCN1CCN(C)C(=O)[C@@]12CC[N@@H+](Cc1ccco1)C2	ZINC000096076903	185089993	/nfs/dbraw/zinc/08/99/93/185089993.db2.gz	YCMOAOHZUBTKKJ-INIZCTEOSA-N	1	1	289.379	1.184	40	30		CDEBMO
O=C(NC[C@@H]1CCCC[N@@H+]1CCO)c1cncc(F)c1	ZINC000331328707	264191398	/nfs/dbraw/zinc/19/13/98/264191398.db2.gz	NTOKVCRBNVVZMY-ZDUSSCGKSA-N	1	1	281.331	1.372	40	30		CDEBMO
C=CCc1cc(CN2CC[NH+](C)CC2)c(O)c(OC)c1	ZINC000019366332	364074061	/nfs/dbraw/zinc/07/40/61/364074061.db2.gz	URUYSBINKURYKA-UHFFFAOYSA-N	1	1	276.380	1.877	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)c2cc(C)nn2C)CC1	ZINC000072252556	176349908	/nfs/dbraw/zinc/34/99/08/176349908.db2.gz	CEAGTQVZJHUSBV-UHFFFAOYSA-N	1	1	262.357	1.062	40	30		CDEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2CC1CCOCC1	ZINC000096056527	185077501	/nfs/dbraw/zinc/07/75/01/185077501.db2.gz	OIJDGMADGWOHSA-HUUCEWRRSA-N	1	1	278.396	1.664	40	30		CDEBMO
CC[NH+]1CCN(c2nn(-c3ccc(C)cc3)nc2C#N)CC1	ZINC000256048635	350908915	/nfs/dbraw/zinc/90/89/15/350908915.db2.gz	UZVQSYUAXIUAOE-UHFFFAOYSA-N	1	1	296.378	1.589	40	30		CDEBMO
C=CCN1CCN(C)C(=O)[C@]12CC[N@@H+](Cc1ccco1)C2	ZINC000096076904	378357703	/nfs/dbraw/zinc/35/77/03/378357703.db2.gz	YCMOAOHZUBTKKJ-MRXNPFEDSA-N	1	1	289.379	1.184	40	30		CDEBMO
CC[N@H+](CC(=O)NCCC#N)Cc1cccc(F)c1	ZINC000044889322	175272081	/nfs/dbraw/zinc/27/20/81/175272081.db2.gz	WHTPNYWCUNVLGG-UHFFFAOYSA-N	1	1	263.316	1.677	40	30		CDEBMO
CC[N@@H+](CC(=O)NCCC#N)Cc1cccc(F)c1	ZINC000044889322	175272082	/nfs/dbraw/zinc/27/20/82/175272082.db2.gz	WHTPNYWCUNVLGG-UHFFFAOYSA-N	1	1	263.316	1.677	40	30		CDEBMO
O=C(NC[C@H]1CCCC[N@@H+]1CCO)c1cncc(F)c1	ZINC000331328706	264191301	/nfs/dbraw/zinc/19/13/01/264191301.db2.gz	NTOKVCRBNVVZMY-CYBMUJFWSA-N	1	1	281.331	1.372	40	30		CDEBMO
C[N@H+]1C[C@H](CO)CC12CN(Cc1ccccc1C#N)C2	ZINC000585093838	362007952	/nfs/dbraw/zinc/00/79/52/362007952.db2.gz	IOKKPKVTWOXILQ-CYBMUJFWSA-N	1	1	271.364	1.057	40	30		CDEBMO
C=CCN1CC[C@@]2(CCC[N@@H+](C[C@H]3CCOC3)C2)C1=O	ZINC000107229240	186163806	/nfs/dbraw/zinc/16/38/06/186163806.db2.gz	YVWPKONUCFKMLR-GDBMZVCRSA-N	1	1	278.396	1.523	40	30		CDEBMO
C=CCn1c(=O)ccc2c1CC[N@@H+](Cc1cnn(C)c1)CC2	ZINC000096196663	378372709	/nfs/dbraw/zinc/37/27/09/378372709.db2.gz	XCRBSWQKGHPIIJ-UHFFFAOYSA-N	1	1	298.390	1.369	40	30		CDEBMO
C[N@H+]1C[C@@H](C(=O)NO)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000056659710	390494000	/nfs/dbraw/zinc/49/40/00/390494000.db2.gz	HDSMKLNPMPPCHR-HZMBPMFUSA-N	1	1	283.331	1.543	40	30		CDEBMO
CCc1occc1C(=O)NC[C@@H]1CCCC[N@H+]1CCO	ZINC000331297649	264198498	/nfs/dbraw/zinc/19/84/98/264198498.db2.gz	DAVUNWVPEQJBGD-LBPRGKRZSA-N	1	1	280.368	1.993	40	30		CDEBMO
N#Cc1ccc(OC[C@]23COC[C@H]2C[N@H+](C2CCC2)C3)nc1	ZINC000096109118	185099824	/nfs/dbraw/zinc/09/98/24/185099824.db2.gz	OMEYAMXGSJYTIF-PBHICJAKSA-N	1	1	299.374	1.833	40	30		CDEBMO
O=C(NCC#CC[N@@H+]1CCc2ccccc2C1)C1CC1	ZINC000070641592	379430132	/nfs/dbraw/zinc/43/01/32/379430132.db2.gz	DIBUKPQTOCOETG-UHFFFAOYSA-N	1	1	268.360	1.574	40	30		CDEBMO
O=C(NCC#CC[N@H+]1CCc2ccccc2C1)C1CC1	ZINC000070641592	379430145	/nfs/dbraw/zinc/43/01/45/379430145.db2.gz	DIBUKPQTOCOETG-UHFFFAOYSA-N	1	1	268.360	1.574	40	30		CDEBMO
COCC[N@H+]1CC[C@@H]2CN(c3ccc(C#N)cc3)C[C@@H]2C1	ZINC000096081400	185090643	/nfs/dbraw/zinc/09/06/43/185090643.db2.gz	CMZQTJUDAUSYSK-CVEARBPZSA-N	1	1	285.391	1.963	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccoc3)CC[N@H+]2C1	ZINC000096054966	185076810	/nfs/dbraw/zinc/07/68/10/185076810.db2.gz	PEWSDNBMXABREM-LSDHHAIUSA-N	1	1	262.353	1.741	40	30		CDEBMO
C=CC[N@@H+]1CC[C@@H]2OCCC[C@]2(COCC(=O)N(C)C)C1	ZINC000096065045	185084332	/nfs/dbraw/zinc/08/43/32/185084332.db2.gz	YNIWLIHBTRUNIP-GOEBONIOSA-N	1	1	296.411	1.148	40	30		CDEBMO
COc1cc(OC)c(/C=N/N2CC[NH+](C)CC2)c(OC)c1	ZINC000006673194	170225085	/nfs/dbraw/zinc/22/50/85/170225085.db2.gz	AETXNYCJJIWMLN-LFIBNONCSA-N	1	1	293.367	1.294	40	30		CDEBMO
C=C(C)C[NH+]1CCN(C(=O)C[C@H](C)n2cccn2)CC1	ZINC000072398290	264267083	/nfs/dbraw/zinc/26/70/83/264267083.db2.gz	FDWNESHRQQUOEJ-AWEZNQCLSA-N	1	1	276.384	1.555	40	30		CDEBMO
Cc1nc2c(cc1C#N)[C@@H]([NH2+]CCO)Oc1ccccc1-2	ZINC000031795670	375828631	/nfs/dbraw/zinc/82/86/31/375828631.db2.gz	XOKZSXIQLADSQA-INIZCTEOSA-N	1	1	281.315	1.902	40	30		CDEBMO
C[N@H+]1C[C@H](NC(=O)c2cncnc2)[C@H](c2ccccc2)C1	ZINC000329554339	391014083	/nfs/dbraw/zinc/01/40/83/391014083.db2.gz	GRBFRFCPROXMFO-GJZGRUSLSA-N	1	1	282.347	1.879	40	30		CDEBMO
C=CCN1C(=O)CO[C@@H]2C[N@@H+](Cc3ccc(CC)o3)C[C@H]21	ZINC000096246303	390984664	/nfs/dbraw/zinc/98/46/64/390984664.db2.gz	IJOWKYQJUIWCPO-HUUCEWRRSA-N	1	1	290.363	1.440	40	30		CDEBMO
C=CCN1C(=O)CO[C@@H]2C[N@H+](Cc3ccc(CC)o3)C[C@H]21	ZINC000096246303	390984669	/nfs/dbraw/zinc/98/46/69/390984669.db2.gz	IJOWKYQJUIWCPO-HUUCEWRRSA-N	1	1	290.363	1.440	40	30		CDEBMO
CN(C)c1cc(NC(=O)[C@@H]2COCCN2C)cc[nH+]1	ZINC000328964861	391400137	/nfs/dbraw/zinc/40/01/37/391400137.db2.gz	MBFSYHPQZHWDPU-NSHDSACASA-N	1	1	264.329	1.066	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1cccnc1	ZINC000096055620	185076463	/nfs/dbraw/zinc/07/64/63/185076463.db2.gz	XCHAZMARRQBFSC-UONOGXRCSA-N	1	1	257.337	1.443	40	30		CDEBMO
CCOC(=O)/C(=N/O)c1ccccc1CC[NH2+]C	ZINC000091302132	180129188	/nfs/dbraw/zinc/12/91/88/180129188.db2.gz	MCSRKCATVHBCCD-NTCAYCPXSA-N	1	1	250.298	1.190	40	30		CDEBMO
C=CCO[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1cnn(C)c1)C2	ZINC000107730500	186189376	/nfs/dbraw/zinc/18/93/76/186189376.db2.gz	CSQCQKJIYUVYIB-HZPDHXFCSA-N	1	1	291.395	1.746	40	30		CDEBMO
CN(C)[C@@H]1C[N@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12	ZINC000096185755	375062462	/nfs/dbraw/zinc/06/24/62/375062462.db2.gz	VOXCPYJYXHABPU-ZACQAIPSSA-N	1	1	285.391	1.852	40	30		CDEBMO
CN(C)[C@@H]1C[N@@H+](Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12	ZINC000096185755	375062466	/nfs/dbraw/zinc/06/24/66/375062466.db2.gz	VOXCPYJYXHABPU-ZACQAIPSSA-N	1	1	285.391	1.852	40	30		CDEBMO
OCC[C@H]1CCCC[N@H+]1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2	ZINC000016138005	357489129	/nfs/dbraw/zinc/48/91/29/357489129.db2.gz	VUNZXGNWQTWYDB-RWIAKKTCSA-N	1	1	252.358	1.852	40	30		CDEBMO
C=CCOc1ccc(CNCCC[NH2+]C)cc1OC	ZINC000008377031	170333777	/nfs/dbraw/zinc/33/37/77/170333777.db2.gz	NVQPUDSXBYZKBZ-UHFFFAOYSA-N	1	1	264.369	1.959	40	30		CDEBMO
C=CCOC[C@@H]1Cn2nccc2C[N@H+]([C@@H]2CCOC2)C1	ZINC000096189046	342557968	/nfs/dbraw/zinc/55/79/68/342557968.db2.gz	CMTAPZIWXWOEBR-DZGCQCFKSA-N	1	1	277.368	1.306	40	30		CDEBMO
C/C(=N\S(=O)(=O)c1ccc(C)cc1)OCC[NH+](C)C	ZINC000001598420	355941241	/nfs/dbraw/zinc/94/12/41/355941241.db2.gz	DRQRFUIBLLYZNJ-WYMLVPIESA-N	1	1	284.381	1.680	40	30		CDEBMO
Cn1cc(C[C@H]2[C@@H](O)CC[N@H+]2Cc2cccc(C#N)c2)cn1	ZINC000096200568	375062047	/nfs/dbraw/zinc/06/20/47/375062047.db2.gz	STBKFIJBQDHAAC-IRXDYDNUSA-N	1	1	296.374	1.470	40	30		CDEBMO
C[N@H+]1Cc2cncn2C[C@H](COc2ccc(C#N)cn2)C1	ZINC000096206793	375062186	/nfs/dbraw/zinc/06/21/86/375062186.db2.gz	FWCKGFRAXBCFNG-CYBMUJFWSA-N	1	1	283.335	1.290	40	30		CDEBMO
C[N@@H+]1Cc2cncn2C[C@H](COc2ccc(C#N)cn2)C1	ZINC000096206793	375062194	/nfs/dbraw/zinc/06/21/94/375062194.db2.gz	FWCKGFRAXBCFNG-CYBMUJFWSA-N	1	1	283.335	1.290	40	30		CDEBMO
CC(C)[C@@H](C#N)N1CC[NH+]([C@@H]2Cc3ccccc3[C@@H]2O)CC1	ZINC000097230883	390916407	/nfs/dbraw/zinc/91/64/07/390916407.db2.gz	KKIKNKLWQKJVKW-KURKYZTESA-N	1	1	299.418	1.810	40	30		CDEBMO
C=CCO[C@@H]1CO[C@]2(C1)CCC[N@H+](Cc1cnn(C)c1)C2	ZINC000096048196	185072385	/nfs/dbraw/zinc/07/23/85/185072385.db2.gz	CSQCQKJIYUVYIB-HOTGVXAUSA-N	1	1	291.395	1.746	40	30		CDEBMO
S=C(NCN1CCCCC1)NC[NH+]1CCCCC1	ZINC000034771385	356819886	/nfs/dbraw/zinc/81/98/86/356819886.db2.gz	VEXDNVFMQXSWEG-UHFFFAOYSA-N	1	1	270.446	1.749	40	30		CDEBMO
C=CCN1CC[N@@H+](Cc2cnn(C)c2)Cc2cccnc21	ZINC000096198875	378370353	/nfs/dbraw/zinc/37/03/53/378370353.db2.gz	AKKJRMPOHZJIST-UHFFFAOYSA-N	1	1	283.379	1.823	40	30		CDEBMO
C=CCN1CC[N@H+](Cc2cnn(C)c2)Cc2cccnc21	ZINC000096198875	378370358	/nfs/dbraw/zinc/37/03/58/378370358.db2.gz	AKKJRMPOHZJIST-UHFFFAOYSA-N	1	1	283.379	1.823	40	30		CDEBMO
CC(C)[N@H+]1CCO[C@H]2CN(c3ccc(C#N)cc3)C[C@H]21	ZINC000096081678	393159036	/nfs/dbraw/zinc/15/90/36/393159036.db2.gz	VBAKOQKVSPBAQR-CVEARBPZSA-N	1	1	271.364	1.856	40	30		CDEBMO
CC(C)[N@@H+](CC(=O)N[C@@](C)(C#N)C(C)C)C1CCOCC1	ZINC000077322806	177252369	/nfs/dbraw/zinc/25/23/69/177252369.db2.gz	ZHDRXWXEWIHCSU-INIZCTEOSA-N	1	1	295.427	1.930	40	30		CDEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3ccoc3)CC[N@H+]2C1	ZINC000096054964	185076431	/nfs/dbraw/zinc/07/64/31/185076431.db2.gz	PEWSDNBMXABREM-HUUCEWRRSA-N	1	1	262.353	1.741	40	30		CDEBMO
CC(C)(C)[C@H]([NH2+]Cc1cc(C#N)ccc1F)C(N)=O	ZINC000081606019	374531021	/nfs/dbraw/zinc/53/10/21/374531021.db2.gz	WJUIFGWRTYQHFY-GFCCVEGCSA-N	1	1	263.316	1.687	40	30		CDEBMO
CC1CCC([N@H+](CC(=O)NCC#N)C[C@@H]2CCCO2)CC1	ZINC000075834182	366889896	/nfs/dbraw/zinc/88/98/96/366889896.db2.gz	BLSMQOCEHCXUGG-NRXISQOPSA-N	1	1	293.411	1.686	40	30		CDEBMO
CN1c2ccc(-c3csc(NC(N)=[NH2+])n3)cc2CC1=O	ZINC000058666740	273866093	/nfs/dbraw/zinc/86/60/93/273866093.db2.gz	BISDBSFLFGAWMI-UHFFFAOYSA-N	1	1	287.348	1.234	40	30		CDEBMO
C=CC[N@@H+]1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21	ZINC000097953768	526455960	/nfs/dbraw/zinc/45/59/60/526455960.db2.gz	LKYGYIVPMCBGLD-KCQAQPDRSA-N	1	1	260.337	1.878	40	30		CDEBMO
C=CC[N@H+]1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21	ZINC000097953768	526455968	/nfs/dbraw/zinc/45/59/68/526455968.db2.gz	LKYGYIVPMCBGLD-KCQAQPDRSA-N	1	1	260.337	1.878	40	30		CDEBMO
Cc1ccc(S(=O)(=O)OC[C@@H]2CC[N@H+](C)C2)cc1	ZINC000079436963	356996103	/nfs/dbraw/zinc/99/61/03/356996103.db2.gz	VJTVJXQQQBHVNN-GFCCVEGCSA-N	1	1	269.366	1.652	40	30		CDEBMO
CC(C)/C(Cl)=N/OC(=O)NN1CC[NH+](C)CC1	ZINC000102130851	370464333	/nfs/dbraw/zinc/46/43/33/370464333.db2.gz	OETTWTBMSDPMNB-LCYFTJDESA-N	1	1	262.741	1.083	40	30		CDEBMO
C=CC[N@H+]1C[C@@H](C(=O)NCc2ccco2)C[C@H]2OCC[C@H]21	ZINC000096065646	185084358	/nfs/dbraw/zinc/08/43/58/185084358.db2.gz	UQIXGTFMAWFSTB-NWANDNLSSA-N	1	1	290.363	1.561	40	30		CDEBMO
Cc1ccc(S(=O)(=O)OC[C@@H]2CCC[N@@H+]2C)cc1	ZINC000079436958	356996452	/nfs/dbraw/zinc/99/64/52/356996452.db2.gz	VKBHDSAJVINRDR-LBPRGKRZSA-N	1	1	269.366	1.795	40	30		CDEBMO
C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1	ZINC000008300585	542012143	/nfs/dbraw/zinc/01/21/43/542012143.db2.gz	JGYXBLQOTOCYRH-HRCADAONSA-N	1	1	298.386	1.525	40	30	biogenic,in-vitro	CDEBMO
C=CCNC(=O)c1nccnc1C[C@H]1CCC[N@H+](C)C1	ZINC000257241009	190018182	/nfs/dbraw/zinc/01/81/82/190018182.db2.gz	HWGUPGWWZXONRL-GFCCVEGCSA-N	1	1	274.368	1.277	40	30		CDEBMO
C=CCNC(=O)c1cc([C@H]2CCC[N@H+](C)C2)ccn1	ZINC000257259197	190021835	/nfs/dbraw/zinc/02/18/35/190021835.db2.gz	KXHDVZWIGIPYFS-ZDUSSCGKSA-N	1	1	259.353	1.807	40	30		CDEBMO
C=CC[N@@H+]1CCC[C@]12CCCN(S(C)(=O)=O)C2	ZINC000096214852	378372800	/nfs/dbraw/zinc/37/28/00/378372800.db2.gz	WYMVJMBCRCLACF-GFCCVEGCSA-N	1	1	258.387	1.062	40	30		CDEBMO
[NH2+]=C(NOC(=O)COc1ccccc1)c1ccccc1	ZINC000016450734	260099277	/nfs/dbraw/zinc/09/92/77/260099277.db2.gz	MZWVJPWXNZFGFM-UHFFFAOYSA-N	1	1	270.288	1.929	40	30		CDEBMO
C=CC[N@H+]1CCCN(C(=O)c2cc(Cl)n(C)n2)CC1	ZINC000072252587	176349994	/nfs/dbraw/zinc/34/99/94/176349994.db2.gz	CMUYXYCFJJHQFI-UHFFFAOYSA-N	1	1	282.775	1.407	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)c2cc(Cl)n(C)n2)CC1	ZINC000072252587	176349996	/nfs/dbraw/zinc/34/99/96/176349996.db2.gz	CMUYXYCFJJHQFI-UHFFFAOYSA-N	1	1	282.775	1.407	40	30		CDEBMO
C=C(C)C[N@H+]1CCCC[C@H]1CCNS(C)(=O)=O	ZINC000052134013	345247463	/nfs/dbraw/zinc/24/74/63/345247463.db2.gz	IZBJERREOUSXDD-LBPRGKRZSA-N	1	1	260.403	1.356	40	30		CDEBMO
CC(C)CNC(=S)N/[NH+]=C\c1ccc(N)cc1	ZINC000033668828	356805859	/nfs/dbraw/zinc/80/58/59/356805859.db2.gz	OYRMBWQIWOOKOD-NVNXTCNLSA-N	1	1	250.371	1.723	40	30		CDEBMO
C=CCOCc1nnn2c1C[N@H+](C1CCOCC1)CCC2	ZINC000096256053	390984474	/nfs/dbraw/zinc/98/44/74/390984474.db2.gz	PFXWIQFMEJSCNO-UHFFFAOYSA-N	1	1	292.383	1.365	40	30		CDEBMO
C=CCO[C@@H]1CC[C@H]2[C@H]1OCC[N@H+]2CC1CCOCC1	ZINC000096057837	185079593	/nfs/dbraw/zinc/07/95/93/185079593.db2.gz	AOAPMWNDYAKGLB-ARFHVFGLSA-N	1	1	281.396	1.847	40	30		CDEBMO
C=CCN1CC[C@]2(CCC[N@@H+](C[C@H]3CCOC3)C2)C1=O	ZINC000107229236	186163157	/nfs/dbraw/zinc/16/31/57/186163157.db2.gz	YVWPKONUCFKMLR-ZBFHGGJFSA-N	1	1	278.396	1.523	40	30		CDEBMO
C=CC[N@H+]1Cc2cnn(C)c2[C@@H](COCC2CC2)C1	ZINC000096100093	185097899	/nfs/dbraw/zinc/09/78/99/185097899.db2.gz	SZVWAGPJLFQKHA-CQSZACIVSA-N	1	1	261.369	1.932	40	30		CDEBMO
CCOc1cc(/C=N/N2CC[NH+](C)CC2)ccc1O	ZINC000019681312	374772336	/nfs/dbraw/zinc/77/23/36/374772336.db2.gz	XWTPCBPKLWUWDC-RVDMUPIBSA-N	1	1	263.341	1.372	40	30		CDEBMO
C=CCN1CC[C@]2(C[N@H+](Cc3nccs3)C[C@H]2C)C1=O	ZINC000096201673	378374913	/nfs/dbraw/zinc/37/49/13/378374913.db2.gz	VLCGGEWWIQTREJ-IUODEOHRSA-N	1	1	291.420	2.000	40	30		CDEBMO
CC(C)/C(Cl)=N\OC(=O)NN1CC[NH+](C)CC1	ZINC000097962894	391802948	/nfs/dbraw/zinc/80/29/48/391802948.db2.gz	OETTWTBMSDPMNB-UKTHLTGXSA-N	1	1	262.741	1.083	40	30		CDEBMO
CCOC(=O)[C@H]1CCC[N@H+]([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)C1	ZINC000016682730	276293521	/nfs/dbraw/zinc/29/35/21/276293521.db2.gz	NCGYHLNQCPKBQZ-LWMYTKMWSA-N	1	1	280.368	1.890	40	30		CDEBMO
C=CCN(C)C(=O)NCCC[N@@H+]1CCC[C@H](C)C1	ZINC000153887180	346436925	/nfs/dbraw/zinc/43/69/25/346436925.db2.gz	YGNQLJARZIBKIC-ZDUSSCGKSA-N	1	1	253.390	1.936	40	30		CDEBMO
CCC/C(Cl)=N/OC(=O)NN1CC[NH+](C)CC1	ZINC000102130846	185770670	/nfs/dbraw/zinc/77/06/70/185770670.db2.gz	DEJFJMBJSHIMFJ-LCYFTJDESA-N	1	1	262.741	1.227	40	30		CDEBMO
C=CCOC[C@H](O)C[NH+]1CCN(c2ccccc2F)CC1	ZINC000023115521	364588645	/nfs/dbraw/zinc/58/86/45/364588645.db2.gz	SWOQJDZYUMCWCY-CQSZACIVSA-N	1	1	294.370	1.511	40	30		CDEBMO
C#CCNC(=O)[C@H]1CCCN(c2cc(C)[nH+]c(C)n2)C1	ZINC000072389402	517304730	/nfs/dbraw/zinc/30/47/30/517304730.db2.gz	XAULKZAPESDYHH-ZDUSSCGKSA-N	1	1	272.352	1.059	40	30		CDEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3ccco3)CC[N@H+]2C1	ZINC000096054956	185076626	/nfs/dbraw/zinc/07/66/26/185076626.db2.gz	IJHRGMSNRSJXGD-UKRRQHHQSA-N	1	1	262.353	1.741	40	30		CDEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3cccnc3)CC[N@H+]2C1	ZINC000096054981	185075562	/nfs/dbraw/zinc/07/55/62/185075562.db2.gz	JHYRBASBBOCVIN-HOTGVXAUSA-N	1	1	273.380	1.543	40	30		CDEBMO
C[N@H+]1C[C@@H](CO)CC12CN(Cc1ccccc1C#N)C2	ZINC000585093839	362006221	/nfs/dbraw/zinc/00/62/21/362006221.db2.gz	IOKKPKVTWOXILQ-ZDUSSCGKSA-N	1	1	271.364	1.057	40	30		CDEBMO
CCCOc1ccc(/C=N/N(CCC#N)C(N)=[NH2+])cc1	ZINC000026953002	360009719	/nfs/dbraw/zinc/00/97/19/360009719.db2.gz	PRGGJDXCSFLOHY-WOJGMQOQSA-N	1	1	273.340	1.918	40	30		CDEBMO
C=CCOC[C@H]1c2c(ncn2C)CC[N@@H+]1CC1CC1	ZINC000096260291	390984026	/nfs/dbraw/zinc/98/40/26/390984026.db2.gz	JCRPVJCHNGCVME-AWEZNQCLSA-N	1	1	261.369	1.932	40	30		CDEBMO
C[NH+]1CCN(c2nc3ccccc3nc2C#N)CC1	ZINC000026664353	391537456	/nfs/dbraw/zinc/53/74/56/391537456.db2.gz	JFHLOMBLMXUBJF-UHFFFAOYSA-N	1	1	253.309	1.253	40	30		CDEBMO
O[C@@H](CO/N=C1\CCc2ccccc21)C[NH+]1CCOCC1	ZINC000017176517	356455916	/nfs/dbraw/zinc/45/59/16/356455916.db2.gz	FOBBIJINXQJVPL-UVTIVQHFSA-N	1	1	290.363	1.047	40	30		CDEBMO
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1[NH+]1CCN(c2ccccn2)CC1	ZINC000005949390	364843915	/nfs/dbraw/zinc/84/39/15/364843915.db2.gz	RWJDQRPOUUEVIP-UZTWTYNZSA-N	1	1	286.379	1.832	40	30		CDEBMO
C[N@@H+]1CCC[C@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1	ZINC000332223228	375016575	/nfs/dbraw/zinc/01/65/75/375016575.db2.gz	YYVBIMUKRNSYSD-ZDUSSCGKSA-N	1	1	296.334	1.172	40	30		CDEBMO
C[N@H+]1CCC[C@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1	ZINC000332223228	375016582	/nfs/dbraw/zinc/01/65/82/375016582.db2.gz	YYVBIMUKRNSYSD-ZDUSSCGKSA-N	1	1	296.334	1.172	40	30		CDEBMO
Cn1cc[nH+]c1N1CCN(c2cccc(F)c2C#N)CC1	ZINC000077209545	374249295	/nfs/dbraw/zinc/24/92/95/374249295.db2.gz	MMAAPUGXDFOFSL-UHFFFAOYSA-N	1	1	285.326	1.757	40	30		CDEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cncc(C)c1	ZINC000096184358	256805281	/nfs/dbraw/zinc/80/52/81/256805281.db2.gz	SQRYXYDXQDSPIE-LSDHHAIUSA-N	1	1	271.364	1.865	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(c3nncs3)CC[N@H+]2C1	ZINC000096249534	390984323	/nfs/dbraw/zinc/98/43/23/390984323.db2.gz	YQOAPTQHVDIXGU-WDEREUQCSA-N	1	1	266.370	1.004	40	30		CDEBMO
C=CC[N@H+]1CCCN(C(=O)c2cc(C)n(C)n2)CC1	ZINC000072252459	176349939	/nfs/dbraw/zinc/34/99/39/176349939.db2.gz	SENPFJOTDDFZRV-UHFFFAOYSA-N	1	1	262.357	1.062	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)c2cc(C)n(C)n2)CC1	ZINC000072252459	176349940	/nfs/dbraw/zinc/34/99/40/176349940.db2.gz	SENPFJOTDDFZRV-UHFFFAOYSA-N	1	1	262.357	1.062	40	30		CDEBMO
C[N@H+]1CCC[C@@]2(CN(c3cccc(C#N)c3)CCO2)C1	ZINC000063527689	277085318	/nfs/dbraw/zinc/08/53/18/277085318.db2.gz	QCAIHBGAQLIXRY-INIZCTEOSA-N	1	1	271.364	1.859	40	30		CDEBMO
C[C@@]1(N2CCCCC2)C[C@@]2(O)/C(=N/O)CCCC2[N+]1=O	ZINC000019324703	297910292	/nfs/dbraw/zinc/91/02/92/297910292.db2.gz	DPWDKYYZDRKCND-MBEGTZBVSA-N	1	1	281.356	1.289	40	30		CDEBMO
C#CCN1CC[NH+](CCC(=O)c2ccc(C)cc2)CC1	ZINC000161167405	342395435	/nfs/dbraw/zinc/39/54/35/342395435.db2.gz	XYZAFPVTYFAMDR-UHFFFAOYSA-N	1	1	270.376	1.819	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3cccc(C)n3)CC[N@H+]2C1	ZINC000096183226	378370963	/nfs/dbraw/zinc/37/09/63/378370963.db2.gz	YIVIHTQGMDBEDR-DLBZAZTESA-N	1	1	287.407	1.851	40	30		CDEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3ccncc3)CC[N@H+]2C1	ZINC000096054983	185076218	/nfs/dbraw/zinc/07/62/18/185076218.db2.gz	UKFCDXYLROZUFX-CVEARBPZSA-N	1	1	273.380	1.543	40	30		CDEBMO
C=CCOC[C@H]1c2nnn(C)c2CC[N@@H+]1CC1CC1	ZINC000096060510	185080205	/nfs/dbraw/zinc/08/02/05/185080205.db2.gz	GWDYNIIJZBESCM-ZDUSSCGKSA-N	1	1	262.357	1.327	40	30		CDEBMO
C=CCOC[C@H]1c2nnn(C)c2CC[N@H+]1CC1CC1	ZINC000096060510	185080206	/nfs/dbraw/zinc/08/02/06/185080206.db2.gz	GWDYNIIJZBESCM-ZDUSSCGKSA-N	1	1	262.357	1.327	40	30		CDEBMO
CC[NH+]1CCN(c2nn(-c3ccccc3)nc2C#N)CC1	ZINC000256047370	350908214	/nfs/dbraw/zinc/90/82/14/350908214.db2.gz	MDSYQAVQYUCTEQ-UHFFFAOYSA-N	1	1	282.351	1.281	40	30		CDEBMO
COCC[N@H+]1C[C@@H]2CN(CC#N)CC[C@@]2(c2ccccc2)C1	ZINC000306139300	374970251	/nfs/dbraw/zinc/97/02/51/374970251.db2.gz	SUENDLHMGPHUAO-ROUUACIJSA-N	1	1	299.418	1.732	40	30		CDEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)NCc1cccnc1	ZINC000096184350	378371050	/nfs/dbraw/zinc/37/10/50/378371050.db2.gz	ATQGLWPSUJCQPR-LSDHHAIUSA-N	1	1	286.379	1.626	40	30		CDEBMO
N#Cc1cccc(N2CCC[C@@H]2C[NH+]2CCOCC2)n1	ZINC000160422678	391009554	/nfs/dbraw/zinc/00/95/54/391009554.db2.gz	VXCHBOZHSKJXLI-CQSZACIVSA-N	1	1	272.352	1.254	40	30		CDEBMO
C=CC[N@@H+]1CC[C@H]2OCCC[C@]2(COCC(=O)N(C)C)C1	ZINC000096065043	185084970	/nfs/dbraw/zinc/08/49/70/185084970.db2.gz	YNIWLIHBTRUNIP-GDBMZVCRSA-N	1	1	296.411	1.148	40	30		CDEBMO
O=C([C@H]1CCC[N@@H+](C[C@H]2CO2)C1)N1CCCCC1	ZINC000252486938	256690131	/nfs/dbraw/zinc/69/01/31/256690131.db2.gz	PDGPTTPQFVCBMQ-STQMWFEESA-N	1	1	252.358	1.110	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)Cn2nc(C)cc2C)CC1	ZINC000072252408	176349846	/nfs/dbraw/zinc/34/98/46/176349846.db2.gz	PPADDCGNHJYJLR-UHFFFAOYSA-N	1	1	276.384	1.220	40	30		CDEBMO
C=CCNC(=O)c1cc(C)nc([C@H]2CCC[N@H+](C)C2)n1	ZINC000072369305	176383816	/nfs/dbraw/zinc/38/38/16/176383816.db2.gz	UDIGTVOPCGKXQJ-LBPRGKRZSA-N	1	1	274.368	1.510	40	30		CDEBMO
CCOC(=O)[C@@H]1CC[C@H](Cc2cccc(C#N)c2)[NH2+]1	ZINC001537961485	969667120	/nfs/dbraw/zinc/66/71/20/969667120.db2.gz	BBCVRGGATIOAIN-KGLIPLIRSA-N	1	1	258.321	1.784	40	30		CDEBMO
N#Cc1ccc(OC[C@]23COC[C@H]2C[N@@H+](CC2CC2)C3)nc1	ZINC000096209407	375061584	/nfs/dbraw/zinc/06/15/84/375061584.db2.gz	VZKHXULCPDHMSO-WBVHZDCISA-N	1	1	299.374	1.690	40	30		CDEBMO
CCOC(=O)C1(O)CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000081017700	177755550	/nfs/dbraw/zinc/75/55/50/177755550.db2.gz	WAJRYMHUZSSTHV-UHFFFAOYSA-N	1	1	288.347	1.448	40	30		CDEBMO
C[C@@]1(N2CCCCC2)C[C@]2(O)/C(=N/O)CCCC2[N+]1=O	ZINC000100633960	534272975	/nfs/dbraw/zinc/27/29/75/534272975.db2.gz	DPWDKYYZDRKCND-YDKPKVKMSA-N	1	1	281.356	1.289	40	30		CDEBMO
CCC/C(Cl)=N\OC(=O)NN1CC[NH+](C)CC1	ZINC000097962893	528978058	/nfs/dbraw/zinc/97/80/58/528978058.db2.gz	DEJFJMBJSHIMFJ-UKTHLTGXSA-N	1	1	262.741	1.227	40	30		CDEBMO
C=CCN1C(=O)C[C@H]2[C@H]1CC[N@H+]2Cc1csc(C)n1	ZINC000096245851	390984278	/nfs/dbraw/zinc/98/42/78/390984278.db2.gz	VGAYUIJMRGYYBB-OLZOCXBDSA-N	1	1	277.393	1.813	40	30		CDEBMO
C=CCN1C(=O)C[C@H]2[C@H]1CC[N@@H+]2Cc1csc(C)n1	ZINC000096245851	390984285	/nfs/dbraw/zinc/98/42/85/390984285.db2.gz	VGAYUIJMRGYYBB-OLZOCXBDSA-N	1	1	277.393	1.813	40	30		CDEBMO
N#CCC[C@@H](C#N)CN1C[C@@H]2C[N@H+]3CCCC[C@H]3[C@H]2C1	ZINC000096421822	391189574	/nfs/dbraw/zinc/18/95/74/391189574.db2.gz	JGQSPSCSSXDSNY-FZKCQIBNSA-N	1	1	272.396	1.846	40	30		CDEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3cccnc3)CC[N@H+]2C1	ZINC000096054979	185075453	/nfs/dbraw/zinc/07/54/53/185075453.db2.gz	JHYRBASBBOCVIN-CVEARBPZSA-N	1	1	273.380	1.543	40	30		CDEBMO
C[C@]1(N2CCCCC2)C[C@@]2(O)/C(=N/O)CCCC2[N+]1=O	ZINC000019319748	358055672	/nfs/dbraw/zinc/05/56/72/358055672.db2.gz	DPWDKYYZDRKCND-XPPKJQKXSA-N	1	1	281.356	1.289	40	30		CDEBMO
C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@H+]2Cc1nccn1C	ZINC000096186252	378370581	/nfs/dbraw/zinc/37/05/81/378370581.db2.gz	MYEYQFONWFYUAL-STQMWFEESA-N	1	1	274.368	1.171	40	30		CDEBMO
C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@@H+]2Cc1nccn1C	ZINC000096186252	378370584	/nfs/dbraw/zinc/37/05/84/378370584.db2.gz	MYEYQFONWFYUAL-STQMWFEESA-N	1	1	274.368	1.171	40	30		CDEBMO
COc1c2c(c([C@]3(C)CO3)c3c1C[N@@H+](C)CC3)OCO2	ZINC000252510177	256690186	/nfs/dbraw/zinc/69/01/86/256690186.db2.gz	ZDDQSDUMXFBHEN-HNNXBMFYSA-N	1	1	277.320	1.657	40	30		CDEBMO
C=CCOC[C@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2cnn(C)c2)O1	ZINC000096056386	185077109	/nfs/dbraw/zinc/07/71/09/185077109.db2.gz	KXSXZTCBVFYQDP-BZUAXINKSA-N	1	1	291.395	1.745	40	30		CDEBMO
C=CC[N@H+]1Cc2cnn(C)c2[C@H](COCC2CC2)C1	ZINC000096100094	185097670	/nfs/dbraw/zinc/09/76/70/185097670.db2.gz	SZVWAGPJLFQKHA-AWEZNQCLSA-N	1	1	261.369	1.932	40	30		CDEBMO
CC[NH+]1CCN(C[C@@H](C)CNc2cccnc2C#N)CC1	ZINC000290457089	366518827	/nfs/dbraw/zinc/51/88/27/366518827.db2.gz	DXQWYOMRIDBFBP-AWEZNQCLSA-N	1	1	287.411	1.639	40	30		CDEBMO
N#Cc1ccc(N)cc1OCCC[NH+]1CCOCC1	ZINC000031623749	365038360	/nfs/dbraw/zinc/03/83/60/365038360.db2.gz	OVIRSRMKWVYCTG-UHFFFAOYSA-N	1	1	261.325	1.242	40	30		CDEBMO
C[N@H+]1CC[C@@]2(C1)COCCN(C(=O)c1cccc(C#N)c1)C2	ZINC000096201940	375061019	/nfs/dbraw/zinc/06/10/19/375061019.db2.gz	GZPSFLWOYBHWKV-KRWDZBQOSA-N	1	1	299.374	1.353	40	30		CDEBMO
O=C(Nc1cn(N2CCOCC2)n[o+]1)C1CCCCC1	ZINC000005784106	170140012	/nfs/dbraw/zinc/14/00/12/170140012.db2.gz	AJPLPOWGYORUIF-UHFFFAOYSA-O	1	1	281.336	1.099	40	30	in-man	CDEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1csc(C)n1	ZINC000107251633	186164988	/nfs/dbraw/zinc/16/49/88/186164988.db2.gz	VGAYUIJMRGYYBB-QWHCGFSZSA-N	1	1	277.393	1.813	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@@H+]2Cc1csc(C)n1	ZINC000107251633	186164989	/nfs/dbraw/zinc/16/49/89/186164989.db2.gz	VGAYUIJMRGYYBB-QWHCGFSZSA-N	1	1	277.393	1.813	40	30		CDEBMO
N#CCCNC(=O)C[N@@H+](Cc1ccc(F)cc1)C1CC1	ZINC000044889320	371987672	/nfs/dbraw/zinc/98/76/72/371987672.db2.gz	HXCKBWSODVURFS-UHFFFAOYSA-N	1	1	275.327	1.820	40	30		CDEBMO
N#CCCNC(=O)C[N@H+](Cc1ccc(F)cc1)C1CC1	ZINC000044889320	371987675	/nfs/dbraw/zinc/98/76/75/371987675.db2.gz	HXCKBWSODVURFS-UHFFFAOYSA-N	1	1	275.327	1.820	40	30		CDEBMO
COC(=O)C1CC[NH+](Cc2ccccc2C#N)CC1	ZINC000057407015	373959540	/nfs/dbraw/zinc/95/95/40/373959540.db2.gz	QCBMXBNCDJBNNB-UHFFFAOYSA-N	1	1	258.321	1.943	40	30		CDEBMO
C=CCN1CC[C@]2(C[N@H+](Cc3cccnc3)C[C@H]2C)C1=O	ZINC000096201676	391772054	/nfs/dbraw/zinc/77/20/54/391772054.db2.gz	JGXMGYAFTFPNFB-RHSMWYFYSA-N	1	1	285.391	1.938	40	30		CDEBMO
C=CCNC(=O)C[NH+]1CCC(O)(c2ccc(F)cc2)CC1	ZINC000004375176	363225228	/nfs/dbraw/zinc/22/52/28/363225228.db2.gz	YQZIBTRWTUJWOE-UHFFFAOYSA-N	1	1	292.354	1.411	40	30		CDEBMO
CN(C)C=NC1CCC[N+]1=CC(=O)c1ccccc1	ZINC000226822767	375400839	/nfs/dbraw/zinc/40/08/39/375400839.db2.gz	QOVJZDISDWWESN-UHFFFAOYSA-N	1	1	258.345	1.664	40	30		CDEBMO
C=CCO[C@@H]1C[C@@H]2CN(Cc3cccnc3)CC[N@H+]2C1	ZINC000096054978	185076726	/nfs/dbraw/zinc/07/67/26/185076726.db2.gz	JHYRBASBBOCVIN-HZPDHXFCSA-N	1	1	273.380	1.543	40	30		CDEBMO
Cc1[nH+]ccn1CCNC(=O)c1cccc(C#N)c1	ZINC000049460726	364001297	/nfs/dbraw/zinc/00/12/97/364001297.db2.gz	WJBWXDPXNGRVLY-UHFFFAOYSA-N	1	1	254.293	1.493	40	30		CDEBMO
Cn1cc[nH+]c1N1CCC(NC(=O)Cn2cccn2)CC1	ZINC000328769908	375951702	/nfs/dbraw/zinc/95/17/02/375951702.db2.gz	QWMHIXPDOCCHSA-UHFFFAOYSA-N	1	1	288.355	1.242	40	30		CDEBMO
COc1c2c(c([C@@]3(C)CO3)c3c1C[N@@H+](C)CC3)OCO2	ZINC000252510178	256690268	/nfs/dbraw/zinc/69/02/68/256690268.db2.gz	ZDDQSDUMXFBHEN-OAHLLOKOSA-N	1	1	277.320	1.657	40	30		CDEBMO
CC1=C(c2ccccc2)OS(=O)(=O)C[C@H]1[NH+](C)C	ZINC000031769464	390327397	/nfs/dbraw/zinc/32/73/97/390327397.db2.gz	GWTIZKMKCVCGOF-GFCCVEGCSA-N	1	1	267.350	1.708	40	30		CDEBMO
CCC[C@H]1CN(c2ccnc(C#N)c2)CC[N@H+]1CCOC	ZINC000286647017	276049770	/nfs/dbraw/zinc/04/97/70/276049770.db2.gz	XNDVYAOQVXVXJZ-INIZCTEOSA-N	1	1	288.395	1.890	40	30		CDEBMO
CC[C@@H]1C[N@H+](CC(=O)N[C@@](C)(C#N)C2CC2)CCS1	ZINC000076072081	392521048	/nfs/dbraw/zinc/52/10/48/392521048.db2.gz	QHVZCXRYSFVFRZ-OCCSQVGLSA-N	1	1	281.425	1.622	40	30		CDEBMO
CC[C@@H]1C[N@@H+](CC(=O)N[C@@](C)(C#N)C2CC2)CCS1	ZINC000076072081	392521052	/nfs/dbraw/zinc/52/10/52/392521052.db2.gz	QHVZCXRYSFVFRZ-OCCSQVGLSA-N	1	1	281.425	1.622	40	30		CDEBMO
C[N@@H+]1C[C@@H](F)[C@@H](OCc2nc3cc(C#N)ccc3[nH]2)C1	ZINC000096112284	185100763	/nfs/dbraw/zinc/10/07/63/185100763.db2.gz	NQYIDLWSOLTFKX-MFKMUULPSA-N	1	1	274.299	1.603	40	30	biogenic,in-vitro	CDEBMO
C[N@H+]1C[C@@H](F)[C@@H](OCc2nc3cc(C#N)ccc3[nH]2)C1	ZINC000096112284	185100765	/nfs/dbraw/zinc/10/07/65/185100765.db2.gz	NQYIDLWSOLTFKX-MFKMUULPSA-N	1	1	274.299	1.603	40	30	biogenic,in-vitro	CDEBMO
Cc1ccc(S(=O)(=O)OC[C@H]2CCC[N@@H+]2C)cc1	ZINC000079436960	356996561	/nfs/dbraw/zinc/99/65/61/356996561.db2.gz	VKBHDSAJVINRDR-GFCCVEGCSA-N	1	1	269.366	1.795	40	30		CDEBMO
C=CCOCc1cncc2c1CC[N@@H+]([C@@H]1CCOC1)C2	ZINC000096189373	378371146	/nfs/dbraw/zinc/37/11/46/378371146.db2.gz	HNLGNDVEYVURSW-OAHLLOKOSA-N	1	1	274.364	1.931	40	30		CDEBMO
C=CCOCc1cncc2c1CC[N@H+]([C@@H]1CCOC1)C2	ZINC000096189373	378371153	/nfs/dbraw/zinc/37/11/53/378371153.db2.gz	HNLGNDVEYVURSW-OAHLLOKOSA-N	1	1	274.364	1.931	40	30		CDEBMO
Cc1cc(/C=[NH+]\NC(N)=S)ccc1N1CCCC1	ZINC000033497810	356804523	/nfs/dbraw/zinc/80/45/23/356804523.db2.gz	FWHKUGWXESCBJN-DHDCSXOGSA-N	1	1	262.382	1.762	40	30		CDEBMO
C=CCN1C(=O)CO[C@@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@H]21	ZINC000096246306	390984299	/nfs/dbraw/zinc/98/42/99/390984299.db2.gz	KUPCXEUYMXDYPP-HUUCEWRRSA-N	1	1	290.338	1.423	40	30		CDEBMO
C=CCN1C(=O)CO[C@@H]2C[N@H+](Cc3ccc(F)cc3)C[C@H]21	ZINC000096246306	390984304	/nfs/dbraw/zinc/98/43/04/390984304.db2.gz	KUPCXEUYMXDYPP-HUUCEWRRSA-N	1	1	290.338	1.423	40	30		CDEBMO
C=CC[N@H+]1CCCN(C(=O)c2nnsc2C)CC1	ZINC000072252629	176349925	/nfs/dbraw/zinc/34/99/25/176349925.db2.gz	QDKXEGSSCFEIBV-UHFFFAOYSA-N	1	1	266.370	1.180	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)c2nnsc2C)CC1	ZINC000072252629	176349927	/nfs/dbraw/zinc/34/99/27/176349927.db2.gz	QDKXEGSSCFEIBV-UHFFFAOYSA-N	1	1	266.370	1.180	40	30		CDEBMO
CCN(C[C@@H](C)C#N)C(=O)C[N@H+]1C[C@@H](C)S[C@@H](C)C1	ZINC000072769348	260164645	/nfs/dbraw/zinc/16/46/45/260164645.db2.gz	GRMAFBHVVQTBEE-RWMBFGLXSA-N	1	1	283.441	1.820	40	30		CDEBMO
CCN(C[C@@H](C)C#N)C(=O)C[N@@H+]1C[C@@H](C)S[C@@H](C)C1	ZINC000072769348	260164647	/nfs/dbraw/zinc/16/46/47/260164647.db2.gz	GRMAFBHVVQTBEE-RWMBFGLXSA-N	1	1	283.441	1.820	40	30		CDEBMO
C#CCC(C)(C)OC[C@@H](O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000028295247	391728690	/nfs/dbraw/zinc/72/86/90/391728690.db2.gz	ULYFPOYSVRWWBS-MJBXVCDLSA-N	1	1	269.385	1.275	40	30		CDEBMO
C=CC[N@@H+]1CCCN(C(=O)c2cn(CC)nc2C)CC1	ZINC000072252450	176350232	/nfs/dbraw/zinc/35/02/32/176350232.db2.gz	MVQSFKUNMGIZEZ-UHFFFAOYSA-N	1	1	276.384	1.545	40	30		CDEBMO
[NH2+]=C(Nc1ncccn1)N1CCCc2ccccc21	ZINC000020799865	274931796	/nfs/dbraw/zinc/93/17/96/274931796.db2.gz	RRHLFJPGVCAHBC-UHFFFAOYSA-N	1	1	253.309	1.876	40	30		CDEBMO
C=CC[N@H+]1C[C@@H]2COC[C@@H](C(=O)Nc3cccnc3)[C@@H]2C1	ZINC000096064481	185084707	/nfs/dbraw/zinc/08/47/07/185084707.db2.gz	BEJJNYJTZNWXGY-BPLDGKMQSA-N	1	1	287.363	1.401	40	30		CDEBMO
CN1C[C@@]2(CC1=O)COCC[N@@H+](Cc1ccc(C#N)cc1)C2	ZINC000585103319	342212719	/nfs/dbraw/zinc/21/27/19/342212719.db2.gz	BFPDBCBJUUVMQP-QGZVFWFLSA-N	1	1	299.374	1.239	40	30		CDEBMO
C#CCC(C)(C)OC[C@H](O)C[N@@H+]1CCC[C@@H](C)C1	ZINC000028295239	375239143	/nfs/dbraw/zinc/23/91/43/375239143.db2.gz	OXEJFWJPBRYXHA-ZIAGYGMSSA-N	1	1	253.386	1.898	40	30		CDEBMO
CC(C)(C)C1=CC[N@@H+](CCNC(=O)c2cn[nH]n2)CC1	ZINC000329105885	527621593	/nfs/dbraw/zinc/62/15/93/527621593.db2.gz	OOKOHKFFOOQDCM-UHFFFAOYSA-N	1	1	277.372	1.788	40	30		CDEBMO
O=C([C@H]1CCCC[N@H+]1C[C@H]1CO1)N1CCCCC1	ZINC000109690171	349844564	/nfs/dbraw/zinc/84/45/64/349844564.db2.gz	WVWZEJFUJALBRB-QWHCGFSZSA-N	1	1	252.358	1.252	40	30		CDEBMO
C=C[C@@H]1[C@H]2[NH+]=CC[C@@H]1C[C@H]2[C@H](O)C1=c2ccccc2=NCC1	ZINC000064219001	275437804	/nfs/dbraw/zinc/43/78/04/275437804.db2.gz	MVQZXXXBHKJVLF-ZVWYBMDSSA-N	1	1	294.398	1.503	40	30		CDEBMO
O=C1CCCN1CC#CC[N@@H+]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1	ZINC000001639501	361467487	/nfs/dbraw/zinc/46/74/87/361467487.db2.gz	JSIGXBPLLLEIPY-GEEKYZPCSA-N	1	1	272.392	1.590	40	30		CDEBMO
N#CCC[C@@H](C#N)CN1C[C@@H]2C[N@H+]3CCCC[C@@H]3[C@@H]2C1	ZINC000195530809	303154356	/nfs/dbraw/zinc/15/43/56/303154356.db2.gz	JGQSPSCSSXDSNY-ZJIFWQFVSA-N	1	1	272.396	1.846	40	30		CDEBMO
Cc1cc(N2CC[NH+](C)CC2)nc(SC[C@@H]2CO2)n1	ZINC000006189370	356069616	/nfs/dbraw/zinc/06/96/16/356069616.db2.gz	UBZMDNPKIGRJNP-NSHDSACASA-N	1	1	280.397	1.028	40	30		CDEBMO
O=CN1CC[NH+]([C@H]2CCC=CCC/C2=N\O)CC1	ZINC000016136406	356431248	/nfs/dbraw/zinc/43/12/48/356431248.db2.gz	UELRYSZGUNDMQL-DYUVYCLMSA-N	1	1	251.330	1.089	40	30		CDEBMO
CC(C)[C@@H](C#N)N1CC[NH+]([C@H]2Cc3ccccc3[C@@H]2O)CC1	ZINC000097230886	390916439	/nfs/dbraw/zinc/91/64/39/390916439.db2.gz	KKIKNKLWQKJVKW-KSZLIROESA-N	1	1	299.418	1.810	40	30		CDEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1cccnc1	ZINC000096056518	185077608	/nfs/dbraw/zinc/07/76/08/185077608.db2.gz	QREWABBNPKZOLG-HUUCEWRRSA-N	1	1	271.364	1.833	40	30		CDEBMO
CCOC(=O)c1sc(NC(N)=[NH2+])nc1C(F)(F)F	ZINC000199565607	390825555	/nfs/dbraw/zinc/82/55/55/390825555.db2.gz	AKGDRFVYUIFSLG-UHFFFAOYSA-N	1	1	282.247	1.244	40	30		CDEBMO
N#Cc1cccc(N2CCC[C@H]2C[NH+]2CCOCC2)n1	ZINC000160422798	391009522	/nfs/dbraw/zinc/00/95/22/391009522.db2.gz	VXCHBOZHSKJXLI-AWEZNQCLSA-N	1	1	272.352	1.254	40	30		CDEBMO
C#C[C@@](C)(CC)OC[C@H](O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000012421400	391138683	/nfs/dbraw/zinc/13/86/83/391138683.db2.gz	RNQQVBFIZIBTPV-BARDWOONSA-N	1	1	269.385	1.275	40	30		CDEBMO
C#C[C@@](C)(CC)OC[C@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000012421400	391138684	/nfs/dbraw/zinc/13/86/84/391138684.db2.gz	RNQQVBFIZIBTPV-BARDWOONSA-N	1	1	269.385	1.275	40	30		CDEBMO
C=CCOC[C@@H](O)C[NH+]1CCN(c2ccccc2F)CC1	ZINC000023115523	364588761	/nfs/dbraw/zinc/58/87/61/364588761.db2.gz	SWOQJDZYUMCWCY-AWEZNQCLSA-N	1	1	294.370	1.511	40	30		CDEBMO
C[NH+](C)Cc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2	ZINC000096197155	375061857	/nfs/dbraw/zinc/06/18/57/375061857.db2.gz	RFGVAGXNNBHIOI-UHFFFAOYSA-N	1	1	295.390	1.832	40	30		CDEBMO
C#C[C@@](C)(CC)OC[C@@H](O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000012421398	391138566	/nfs/dbraw/zinc/13/85/66/391138566.db2.gz	RNQQVBFIZIBTPV-XGUBFFRZSA-N	1	1	269.385	1.275	40	30		CDEBMO
C#C[C@@](C)(CC)OC[C@@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC000012421398	391138568	/nfs/dbraw/zinc/13/85/68/391138568.db2.gz	RNQQVBFIZIBTPV-XGUBFFRZSA-N	1	1	269.385	1.275	40	30		CDEBMO
C=CC[N@H+]1CCOC[C@]2(CN(Cc3ccoc3)CCO2)C1	ZINC000096229400	390984113	/nfs/dbraw/zinc/98/41/13/390984113.db2.gz	DASXBVMEAHOVSI-MRXNPFEDSA-N	1	1	292.379	1.369	40	30		CDEBMO
Cc1ocnc1CNC(=O)N(C)[C@@H]1CC[N@H+](C)C[C@@H]1C	ZINC000329387080	227485348	/nfs/dbraw/zinc/48/53/48/227485348.db2.gz	QAOUKPKTNQHFDU-GXFFZTMASA-N	1	1	280.372	1.669	40	30		CDEBMO
CCN(C[C@H](C)C#N)C(=O)C[N@H+]1C[C@@H](C)S[C@@H](C)C1	ZINC000072769352	260164309	/nfs/dbraw/zinc/16/43/09/260164309.db2.gz	GRMAFBHVVQTBEE-UPJWGTAASA-N	1	1	283.441	1.820	40	30		CDEBMO
CCN(C[C@H](C)C#N)C(=O)C[N@@H+]1C[C@@H](C)S[C@@H](C)C1	ZINC000072769352	260164311	/nfs/dbraw/zinc/16/43/11/260164311.db2.gz	GRMAFBHVVQTBEE-UPJWGTAASA-N	1	1	283.441	1.820	40	30		CDEBMO
CCc1occc1C(=O)NC[C@H]1CCCC[N@H+]1CCO	ZINC000331297648	264198773	/nfs/dbraw/zinc/19/87/73/264198773.db2.gz	DAVUNWVPEQJBGD-GFCCVEGCSA-N	1	1	280.368	1.993	40	30		CDEBMO
CCNC(=O)NCC#CC[N@@H+]1CCc2ccccc2C1	ZINC000075165070	367957802	/nfs/dbraw/zinc/95/78/02/367957802.db2.gz	ZTCBPJRWBJNZKD-UHFFFAOYSA-N	1	1	271.364	1.367	40	30		CDEBMO
CCNC(=O)NCC#CC[N@H+]1CCc2ccccc2C1	ZINC000075165070	367957804	/nfs/dbraw/zinc/95/78/04/367957804.db2.gz	ZTCBPJRWBJNZKD-UHFFFAOYSA-N	1	1	271.364	1.367	40	30		CDEBMO
C=CC[N@H+]1CCO[C@@H]2CN(Cc3ccccn3)CC[C@@H]2C1	ZINC000096249627	390984249	/nfs/dbraw/zinc/98/42/49/390984249.db2.gz	SKHXVTZQUKBSAD-NVXWUHKLSA-N	1	1	287.407	1.790	40	30		CDEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3ccoc3)CC[N@H+]2C1	ZINC000096054965	185076538	/nfs/dbraw/zinc/07/65/38/185076538.db2.gz	PEWSDNBMXABREM-CABCVRRESA-N	1	1	262.353	1.741	40	30		CDEBMO
O=CN1CC[NH+]([C@@H]2CCC=CCC/C2=N\O)CC1	ZINC000016136408	356431317	/nfs/dbraw/zinc/43/13/17/356431317.db2.gz	UELRYSZGUNDMQL-JKZGZGMRSA-N	1	1	251.330	1.089	40	30		CDEBMO
C[N@H+]1CC[C@]2(C1)COCCN(Cc1cccc(C#N)c1)C2	ZINC000096201917	375062232	/nfs/dbraw/zinc/06/22/32/375062232.db2.gz	GUPRGULFAOASTP-QGZVFWFLSA-N	1	1	285.391	1.712	40	30		CDEBMO
C=CC[N@H+]1CC[C@H]2O[C@@H](C(=O)NC3CCCC3)CC[C@H]21	ZINC000096187263	378370486	/nfs/dbraw/zinc/37/04/86/378370486.db2.gz	AHSSQDXIESFQMF-RBSFLKMASA-N	1	1	278.396	1.853	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2CC1CCOCC1	ZINC000096055626	391765648	/nfs/dbraw/zinc/76/56/48/391765648.db2.gz	LOJNMSIAKZJXFW-UONOGXRCSA-N	1	1	264.369	1.274	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3nccs3)CC[N@H+]2C1	ZINC000096054974	185076209	/nfs/dbraw/zinc/07/62/09/185076209.db2.gz	PXTUZUPJWZYRDH-QWHCGFSZSA-N	1	1	279.409	1.604	40	30		CDEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3ccco3)CC[N@H+]2C1	ZINC000096054959	185076515	/nfs/dbraw/zinc/07/65/15/185076515.db2.gz	IJHRGMSNRSJXGD-ZFWWWQNUSA-N	1	1	262.353	1.741	40	30		CDEBMO
C[N@@H+](Cc1ccc(F)c(C#N)c1)[C@@]1(CO)CCOC1	ZINC000330882075	203348681	/nfs/dbraw/zinc/34/86/81/203348681.db2.gz	AKBQOPJCHSSHIF-CQSZACIVSA-N	1	1	264.300	1.281	40	30		CDEBMO
C#CCC(C)(C)OC[C@H](O)C[N@@H+]1CCC[C@H](C)C1	ZINC000028295241	391956232	/nfs/dbraw/zinc/95/62/32/391956232.db2.gz	OXEJFWJPBRYXHA-UONOGXRCSA-N	1	1	253.386	1.898	40	30		CDEBMO
CC(C)[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)C1CCOCC1	ZINC000077323424	177252287	/nfs/dbraw/zinc/25/22/87/177252287.db2.gz	CPGMWOKRUWXUIC-MRXNPFEDSA-N	1	1	293.411	1.684	40	30		CDEBMO
C#C[C@@](C)(CC)OC[C@@H](O)C[N@H+]1CCC[C@H](C)C1	ZINC000035354136	390167122	/nfs/dbraw/zinc/16/71/22/390167122.db2.gz	HHHCNLPFZRQVIP-KKUMJFAQSA-N	1	1	253.386	1.898	40	30		CDEBMO
C=CCN1C(=O)C[C@@H]2[C@@H]1CC[N@H+]2Cc1ccncc1	ZINC000096055622	185075863	/nfs/dbraw/zinc/07/58/63/185075863.db2.gz	MTHNVOBEKJYQHO-UONOGXRCSA-N	1	1	257.337	1.443	40	30		CDEBMO
C[NH+](C)[C@@H]1C=C(c2ccccc2)OS(=O)(=O)C1	ZINC000031768681	356769287	/nfs/dbraw/zinc/76/92/87/356769287.db2.gz	NBTQMOIUYUHZKF-LLVKDONJSA-N	1	1	253.323	1.318	40	30		CDEBMO
C=CCNC(=O)c1cc([C@@H]2CCC[N@H+](C)C2)ccn1	ZINC000257259196	190021293	/nfs/dbraw/zinc/02/12/93/190021293.db2.gz	KXHDVZWIGIPYFS-CYBMUJFWSA-N	1	1	259.353	1.807	40	30		CDEBMO
O=C(NCC#CC[N@@H+]1CCc2ccccc2C1)C1CCC1	ZINC000075165033	376928489	/nfs/dbraw/zinc/92/84/89/376928489.db2.gz	HSERMRSKIMRYSH-UHFFFAOYSA-N	1	1	282.387	1.964	40	30		CDEBMO
O=C(NCC#CC[N@H+]1CCc2ccccc2C1)C1CCC1	ZINC000075165033	376928497	/nfs/dbraw/zinc/92/84/97/376928497.db2.gz	HSERMRSKIMRYSH-UHFFFAOYSA-N	1	1	282.387	1.964	40	30		CDEBMO
CC[NH+]1CCN(C[C@H](C)CNc2cccnc2C#N)CC1	ZINC000290457092	366520809	/nfs/dbraw/zinc/52/08/09/366520809.db2.gz	DXQWYOMRIDBFBP-CQSZACIVSA-N	1	1	287.411	1.639	40	30		CDEBMO
Cc1ccc(C(=O)Oc2ccc(C=NNC(N)=[NH2+])cc2)cc1	ZINC000059399019	359816072	/nfs/dbraw/zinc/81/60/72/359816072.db2.gz	HVDBACXVQKBCFL-VXLYETTFSA-N	1	1	296.330	1.822	40	30		CDEBMO
N#Cc1ccc(C[NH2+]C2(Cc3cc(CO)on3)COC2)cc1	ZINC000067898050	377287408	/nfs/dbraw/zinc/28/74/08/377287408.db2.gz	QFFKVPFFNAGXLV-UHFFFAOYSA-N	1	1	299.330	1.140	40	30	biogenic,in-vitro	CDEBMO
C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)[C@@H]1CCCO1)C2	ZINC000096214868	378372527	/nfs/dbraw/zinc/37/25/27/378372527.db2.gz	XSZMLNRZLFLXSI-GOEBONIOSA-N	1	1	278.396	1.808	40	30		CDEBMO
CCN(C[C@H](C)C#N)C(=O)C[NH+]1C[C@@H](C)S[C@H](C)C1	ZINC000072769358	260164760	/nfs/dbraw/zinc/16/47/60/260164760.db2.gz	GRMAFBHVVQTBEE-JHJVBQTASA-N	1	1	283.441	1.820	40	30		CDEBMO
CN(C)/[NH+]=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000005586253	276749361	/nfs/dbraw/zinc/74/93/61/276749361.db2.gz	IZLFKOBWIDEZKB-GXDHUFHOSA-N	1	1	278.312	1.327	40	30		CDEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1ccccn1	ZINC000096186256	378370546	/nfs/dbraw/zinc/37/05/46/378370546.db2.gz	AAKDXVZVOOETQH-HUUCEWRRSA-N	1	1	271.364	1.833	40	30		CDEBMO
C=CCN1C(=O)CC[C@H]2[C@@H]1CC[N@@H+]2Cc1cnn(C)c1	ZINC000096186251	378370701	/nfs/dbraw/zinc/37/07/01/378370701.db2.gz	MZDUWQBLENPAAU-KBPBESRZSA-N	1	1	274.368	1.171	40	30		CDEBMO
C=CC[N@@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cc(C)on1	ZINC000096063945	185083647	/nfs/dbraw/zinc/08/36/47/185083647.db2.gz	BRZDLCVJHMWXRD-QWHCGFSZSA-N	1	1	261.325	1.458	40	30		CDEBMO
N#CCC(=O)N1CCC[C@@]2(CCC[N@H+]2Cc2ccncc2)C1	ZINC000096071496	185086203	/nfs/dbraw/zinc/08/62/03/185086203.db2.gz	UZDKBTGSUSWTLW-QGZVFWFLSA-N	1	1	298.390	1.952	40	30		CDEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1nccs1	ZINC000096083142	185092039	/nfs/dbraw/zinc/09/20/39/185092039.db2.gz	BCRCLVXBYKAJDR-VXGBXAGGSA-N	1	1	277.393	1.894	40	30		CDEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1nccs1	ZINC000096083142	185092040	/nfs/dbraw/zinc/09/20/40/185092040.db2.gz	BCRCLVXBYKAJDR-VXGBXAGGSA-N	1	1	277.393	1.894	40	30		CDEBMO
CCOC(=O)c1ccc(/N=C\c2c[nH+]c(N)nc2N)cc1	ZINC000017424707	356460107	/nfs/dbraw/zinc/46/01/07/356460107.db2.gz	LPRPVWGPCMQLIJ-IDUWFGFVSA-N	1	1	285.307	1.568	40	30		CDEBMO
C=CC[N@H+]1CC[C@@H]2[C@@H]1CCN2C(=O)c1cccnc1	ZINC000096184338	378371307	/nfs/dbraw/zinc/37/13/07/378371307.db2.gz	KYXZMEVKQYWFBU-UONOGXRCSA-N	1	1	257.337	1.556	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@H]2CCC[N@@H+](C)C2)cc1	ZINC000034432792	292185545	/nfs/dbraw/zinc/18/55/45/292185545.db2.gz	ZCBNKLBOYPCYSS-LBPRGKRZSA-N	1	1	269.366	1.795	40	30		CDEBMO
Cc1ccc(S(=O)(=O)O[C@H]2CCC[N@H+](C)C2)cc1	ZINC000034432792	292185548	/nfs/dbraw/zinc/18/55/48/292185548.db2.gz	ZCBNKLBOYPCYSS-LBPRGKRZSA-N	1	1	269.366	1.795	40	30		CDEBMO
C[N@H+]1CCOCC12CCN(c1ccc(C#N)cc1)CC2	ZINC000096226153	393171665	/nfs/dbraw/zinc/17/16/65/393171665.db2.gz	WOHQCMABHPUXMD-UHFFFAOYSA-N	1	1	271.364	1.859	40	30		CDEBMO
C=C(C)C[NH+]1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1	ZINC000079035343	374759992	/nfs/dbraw/zinc/75/99/92/374759992.db2.gz	LAJADQANQOPFTF-QGZVFWFLSA-N	1	1	299.418	1.986	40	30		CDEBMO
C=CC[N@H+]1CCC2(CN(C(=O)c3ccncc3)C2)C1	ZINC000096202495	391771985	/nfs/dbraw/zinc/77/19/85/391771985.db2.gz	OXSXUEUFTIIKNR-UHFFFAOYSA-N	1	1	257.337	1.416	40	30		CDEBMO
C=CCO[C@H]1C[C@@H]2CN(Cc3ccco3)CC[N@H+]2C1	ZINC000096054957	185076272	/nfs/dbraw/zinc/07/62/72/185076272.db2.gz	IJHRGMSNRSJXGD-HIFRSBDPSA-N	1	1	262.353	1.741	40	30		CDEBMO
C=CCn1nc(C)c(CCC(=O)N2CC[NH+](C)CC2)c1C	ZINC000072243100	176349641	/nfs/dbraw/zinc/34/96/41/176349641.db2.gz	YJNYCWOVRWDQPF-UHFFFAOYSA-N	1	1	290.411	1.393	40	30		CDEBMO
O[C@H](CO/N=C1\CCc2ccccc21)C[NH+]1CCOCC1	ZINC000017176518	526283990	/nfs/dbraw/zinc/28/39/90/526283990.db2.gz	FOBBIJINXQJVPL-VUAZUDAXSA-N	1	1	290.363	1.047	40	30		CDEBMO
C=CCO[C@@H]1C[C@H]2CN(Cc3ccco3)CC[N@H+]2C1	ZINC000096054958	185076721	/nfs/dbraw/zinc/07/67/21/185076721.db2.gz	IJHRGMSNRSJXGD-DZGCQCFKSA-N	1	1	262.353	1.741	40	30		CDEBMO
N=C(NC(N)=[NH2+])Nc1ccc(-c2ccccc2)cc1	ZINC000001681325	364406630	/nfs/dbraw/zinc/40/66/30/364406630.db2.gz	OQDMEBNIFZCTJC-UHFFFAOYSA-N	1	1	253.309	1.783	40	30		CDEBMO
C=CC[N@H+]1CCC[C@@]12CCCN(C(=O)c1ccnnc1)C2	ZINC000096071430	378357233	/nfs/dbraw/zinc/35/72/33/378357233.db2.gz	XIHSQJRQBGACIJ-MRXNPFEDSA-N	1	1	286.379	1.733	40	30		CDEBMO
C=CCO[C@@H]1CO[C@@]2(C1)CCC[N@H+](Cc1cnn(C)c1)C2	ZINC000096048197	185072759	/nfs/dbraw/zinc/07/27/59/185072759.db2.gz	CSQCQKJIYUVYIB-JKSUJKDBSA-N	1	1	291.395	1.746	40	30		CDEBMO
C=CCN1C(=O)CC[C@@H]2[C@H]1CC[N@H+]2Cc1ccncc1	ZINC000096056519	185078206	/nfs/dbraw/zinc/07/82/06/185078206.db2.gz	DXNAZSWBWLEJFJ-HUUCEWRRSA-N	1	1	271.364	1.833	40	30		CDEBMO
C=CC[N@H+]1CCOC[C@@]2(CN(Cc3ccoc3)CCO2)C1	ZINC000096229401	378389616	/nfs/dbraw/zinc/38/96/16/378389616.db2.gz	DASXBVMEAHOVSI-INIZCTEOSA-N	1	1	292.379	1.369	40	30		CDEBMO
Cc1nc(C#N)c(C#N)n1CCCCn1cc[nH+]c1C	ZINC000135480357	358971712	/nfs/dbraw/zinc/97/17/12/358971712.db2.gz	QPCWDCURPYOTBA-UHFFFAOYSA-N	1	1	268.324	1.920	40	30		CDEBMO
N#CCC[C@@H](C#N)CN1C[C@H]2[C@@H](C1)C[N@H+]1CCCC[C@@H]21	ZINC000096421821	391188928	/nfs/dbraw/zinc/18/89/28/391188928.db2.gz	JGQSPSCSSXDSNY-VGWMRTNUSA-N	1	1	272.396	1.846	40	30		CDEBMO
C=CCO[C@H]1C[C@H]2CN(Cc3ccccn3)CC[N@H+]2C1	ZINC000096110685	185100701	/nfs/dbraw/zinc/10/07/01/185100701.db2.gz	JFGWDQKGGSGPOY-HOTGVXAUSA-N	1	1	273.380	1.543	40	30		CDEBMO
Cn1cc[nH+]c1N1CCN(c2ccc(C#N)cc2F)CC1	ZINC000075053042	366419036	/nfs/dbraw/zinc/41/90/36/366419036.db2.gz	RLNBIGUAFAMJEE-UHFFFAOYSA-N	1	1	285.326	1.757	40	30		CDEBMO
C=CCNC(=O)c1cc([C@@H]2CCC[N@H+](C)C2)nc(C)n1	ZINC000257268599	190023762	/nfs/dbraw/zinc/02/37/62/190023762.db2.gz	MMJSIEJISONTGX-GFCCVEGCSA-N	1	1	274.368	1.510	40	30		CDEBMO
C=CCN1CC[C@]2(CCC[N@@H+](Cc3nccn3C)C2)C1=O	ZINC000096224108	390983343	/nfs/dbraw/zinc/98/33/43/390983343.db2.gz	ALCSAJGECMZJPI-INIZCTEOSA-N	1	1	288.395	1.421	40	30		CDEBMO
C=CCN1CC[C@]2(CCC[N@H+](Cc3nccn3C)C2)C1=O	ZINC000096224108	390983347	/nfs/dbraw/zinc/98/33/47/390983347.db2.gz	ALCSAJGECMZJPI-INIZCTEOSA-N	1	1	288.395	1.421	40	30		CDEBMO
C=C(C)C[NH+]1CCC(NC(=O)N(C)Cc2nnc[nH]2)CC1	ZINC000330486282	391431367	/nfs/dbraw/zinc/43/13/67/391431367.db2.gz	CFDCTIYSOBOCNW-UHFFFAOYSA-N	1	1	292.387	1.191	40	30		CDEBMO
N#Cc1cccc(C[N@@H+]2CC[C@@H]3NC(=O)CC[C@@H]32)c1	ZINC000096186180	375060909	/nfs/dbraw/zinc/06/09/09/375060909.db2.gz	HERKYXPGVKLBGT-KBPBESRZSA-N	1	1	255.321	1.411	40	30		CDEBMO
CN(C)[C@H]1COC[C@@H]2C[N@@H+](Cc3cccc(C#N)c3)C[C@@H]21	ZINC000096186813	375061502	/nfs/dbraw/zinc/06/15/02/375061502.db2.gz	UAXBNOICCQJKFT-ULQDDVLXSA-N	1	1	285.391	1.567	40	30		CDEBMO
C[NH+](C)[C@H]1COC[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21	ZINC000096186813	375061510	/nfs/dbraw/zinc/06/15/10/375061510.db2.gz	UAXBNOICCQJKFT-ULQDDVLXSA-N	1	1	285.391	1.567	40	30		CDEBMO