smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2ccccc2C(=O)C(NNc2n[nH+]c(NNC3=C(Cl)C(=O)c4ccccc4C3=O)c3ccccc23)=C1Cl	ZINC000001697067	551689680	/nfs/dbraw/zinc/68/96/80/551689680.db2.gz	CLYVTIMBEHOZSW-UHFFFAOYSA-N	1	2	571.380	3.366	40	30		KGEBLO
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502674	553867508	/nfs/dbraw/zinc/86/75/08/553867508.db2.gz	WRMJJZIVZMIRBT-WRBPGETISA-N	1	2	513.685	3.394	40	30		KGEBLO
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502677	553867613	/nfs/dbraw/zinc/86/76/13/553867613.db2.gz	WRMJJZIVZMIRBT-SJPQPCSQSA-N	1	2	513.685	3.394	40	30		KGEBLO
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502679	553867645	/nfs/dbraw/zinc/86/76/45/553867645.db2.gz	WRMJJZIVZMIRBT-ZLRXHDJFSA-N	1	2	513.685	3.394	40	30		KGEBLO
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000032502680	553867595	/nfs/dbraw/zinc/86/75/95/553867595.db2.gz	WRMJJZIVZMIRBT-XUDGMRMMSA-N	1	2	513.685	3.394	40	30		KGEBLO
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCCC[NH+]1CCOCC1	ZINC000036628029	554227807	/nfs/dbraw/zinc/22/78/07/554227807.db2.gz	IQVHBZSEKIMZNX-UHFFFAOYSA-N	1	2	507.616	3.094	40	30		KGEBLO
N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3C[NH+]3CCOCC3)c(=O)n1C2	ZINC000067870567	554533808	/nfs/dbraw/zinc/53/38/08/554533808.db2.gz	VJSOKWXVYQFTEK-XUZZJYLKSA-N	1	2	530.650	3.027	40	30	biogenic,in-vitro	KGEBLO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(OS(C)(=O)=O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072148897	553645247	/nfs/dbraw/zinc/64/52/47/553645247.db2.gz	VTTPPEFVGTXKDU-BYJHUQIUSA-N	1	2	732.698	3.177	40	30		KGEBLO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(OS(C)(=O)=O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000072148897	553645244	/nfs/dbraw/zinc/64/52/44/553645244.db2.gz	VTTPPEFVGTXKDU-BYJHUQIUSA-N	1	2	732.698	3.177	40	30		KGEBLO
N#C/C(C(=O)NCC[NH+]1CCOCC1)=c1/s/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n1-c1ccccc1F	ZINC000097981930	553998170	/nfs/dbraw/zinc/99/81/70/553998170.db2.gz	MJRXSOWWOROKPO-AIOSCHIVSA-N	1	2	655.155	3.496	40	30		KGEBLO
CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	ZINC000100257803	554265007	/nfs/dbraw/zinc/26/50/07/554265007.db2.gz	QSOCCJLAMQOVPS-LQKURTRISA-N	1	2	611.637	3.250	40	30		KGEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101300270	554713542	/nfs/dbraw/zinc/71/35/42/554713542.db2.gz	QMYLBPXPSUQCGJ-IZZBOOBQSA-N	1	2	558.726	3.490	40	30		KGEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101300273	554713533	/nfs/dbraw/zinc/71/35/33/554713533.db2.gz	QMYLBPXPSUQCGJ-KHALBCJQSA-N	1	2	558.726	3.490	40	30		KGEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101300278	554713540	/nfs/dbraw/zinc/71/35/40/554713540.db2.gz	QMYLBPXPSUQCGJ-GQDSBCQISA-N	1	2	558.726	3.490	40	30		KGEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101300282	554713566	/nfs/dbraw/zinc/71/35/66/554713566.db2.gz	QMYLBPXPSUQCGJ-SSBBOGBISA-N	1	2	558.726	3.490	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301541	554713770	/nfs/dbraw/zinc/71/37/70/554713770.db2.gz	GBTDXEDZKOOXSH-JWASRMDHSA-N	1	2	517.673	3.394	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301544	554713802	/nfs/dbraw/zinc/71/38/02/554713802.db2.gz	GBTDXEDZKOOXSH-IIQCZNOZSA-N	1	2	517.673	3.394	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301548	554713765	/nfs/dbraw/zinc/71/37/65/554713765.db2.gz	GBTDXEDZKOOXSH-PFFFQMPCSA-N	1	2	517.673	3.394	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301553	554713777	/nfs/dbraw/zinc/71/37/77/554713777.db2.gz	GBTDXEDZKOOXSH-KOZIYSKTSA-N	1	2	517.673	3.394	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301587	554713846	/nfs/dbraw/zinc/71/38/46/554713846.db2.gz	VZGATCJPRDPGNH-JVZWFSMOSA-N	1	2	510.682	3.049	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301592	554713860	/nfs/dbraw/zinc/71/38/60/554713860.db2.gz	VZGATCJPRDPGNH-YNNLNTILSA-N	1	2	510.682	3.049	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301597	554713808	/nfs/dbraw/zinc/71/38/08/554713808.db2.gz	VZGATCJPRDPGNH-JGLUGSORSA-N	1	2	510.682	3.049	40	30		KGEBLO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301601	554713757	/nfs/dbraw/zinc/71/37/57/554713757.db2.gz	VZGATCJPRDPGNH-PTLTXODJSA-N	1	2	510.682	3.049	40	30		KGEBLO
Cc1ccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)s/c2=C(/C#N)C(=O)NCC[NH+]2CCOCC2)c(C)c1	ZINC000102963981	555179942	/nfs/dbraw/zinc/17/99/42/555179942.db2.gz	DZHMXFFXXNSDQP-KNSRRFPPSA-N	1	2	630.774	3.320	40	30		KGEBLO
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N(C)C)C1	ZINC000103764004	555472150	/nfs/dbraw/zinc/47/21/50/555472150.db2.gz	VPJHKEUBESNTPJ-CVLFLDGLSA-N	1	2	575.648	3.284	40	30		KGEBLO
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N(C)C)C1	ZINC000103764007	555472191	/nfs/dbraw/zinc/47/21/91/555472191.db2.gz	VPJHKEUBESNTPJ-PMFZIYJTSA-N	1	2	575.648	3.284	40	30		KGEBLO
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C1	ZINC000103764035	555472392	/nfs/dbraw/zinc/47/23/92/555472392.db2.gz	WVDNHYOJCCBING-CLCAUBNZSA-N	1	2	617.685	3.055	40	30		KGEBLO
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N[NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C1	ZINC000103764039	555472493	/nfs/dbraw/zinc/47/24/93/555472493.db2.gz	WVDNHYOJCCBING-FNVGFWRISA-N	1	2	617.685	3.055	40	30		KGEBLO
C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)SC1=S	ZINC000104195043	571376503	/nfs/dbraw/zinc/37/65/03/571376503.db2.gz	WYNNRQOLMUVIGI-UCQKPKSFSA-N	1	2	561.689	3.441	40	30		KGEBLO
CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	ZINC000108906246	571427471	/nfs/dbraw/zinc/42/74/71/571427471.db2.gz	RCBXAQVMNKBGDK-IIYWFPCDSA-N	1	2	584.768	3.128	40	30		KGEBLO
COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918893	571445182	/nfs/dbraw/zinc/44/51/82/571445182.db2.gz	PJDZVGORNGZUSW-KLUXHYPVSA-N	1	2	554.688	3.266	40	30		KGEBLO
COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918893	571445181	/nfs/dbraw/zinc/44/51/81/571445181.db2.gz	PJDZVGORNGZUSW-KLUXHYPVSA-N	1	2	554.688	3.266	40	30		KGEBLO
COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918894	571445174	/nfs/dbraw/zinc/44/51/74/571445174.db2.gz	PJDZVGORNGZUSW-CAPPTALQSA-N	1	2	554.688	3.266	40	30		KGEBLO
COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918894	571445172	/nfs/dbraw/zinc/44/51/72/571445172.db2.gz	PJDZVGORNGZUSW-CAPPTALQSA-N	1	2	554.688	3.266	40	30		KGEBLO
COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918895	571445214	/nfs/dbraw/zinc/44/52/14/571445214.db2.gz	PJDZVGORNGZUSW-WIYSEDPFSA-N	1	2	554.688	3.266	40	30		KGEBLO
COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918895	571445213	/nfs/dbraw/zinc/44/52/13/571445213.db2.gz	PJDZVGORNGZUSW-WIYSEDPFSA-N	1	2	554.688	3.266	40	30		KGEBLO
COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918896	571445206	/nfs/dbraw/zinc/44/52/06/571445206.db2.gz	PJDZVGORNGZUSW-WDSUTOSZSA-N	1	2	554.688	3.266	40	30		KGEBLO
COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000118918896	571445205	/nfs/dbraw/zinc/44/52/05/571445205.db2.gz	PJDZVGORNGZUSW-WDSUTOSZSA-N	1	2	554.688	3.266	40	30		KGEBLO
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	ZINC000118921690	571446352	/nfs/dbraw/zinc/44/63/52/571446352.db2.gz	HGJKGQUGPACAGO-OJXSKHEWSA-N	1	2	624.775	3.246	40	30		KGEBLO
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	ZINC000118921691	571446402	/nfs/dbraw/zinc/44/64/02/571446402.db2.gz	HGJKGQUGPACAGO-MNNJGFKFSA-N	1	2	624.775	3.246	40	30		KGEBLO
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	ZINC000118921692	571446391	/nfs/dbraw/zinc/44/63/91/571446391.db2.gz	HGJKGQUGPACAGO-WLNBTTKWSA-N	1	2	624.775	3.246	40	30		KGEBLO
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	ZINC000118921693	571446363	/nfs/dbraw/zinc/44/63/63/571446363.db2.gz	HGJKGQUGPACAGO-YOLQIIHASA-N	1	2	624.775	3.246	40	30		KGEBLO
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	ZINC000118921694	571446408	/nfs/dbraw/zinc/44/64/08/571446408.db2.gz	INXTZNZYPHZPHA-OJXSKHEWSA-N	1	2	624.775	3.246	40	30		KGEBLO
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	ZINC000118921696	571446419	/nfs/dbraw/zinc/44/64/19/571446419.db2.gz	INXTZNZYPHZPHA-MNNJGFKFSA-N	1	2	624.775	3.246	40	30		KGEBLO
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	ZINC000118921697	571446356	/nfs/dbraw/zinc/44/63/56/571446356.db2.gz	INXTZNZYPHZPHA-WLNBTTKWSA-N	1	2	624.775	3.246	40	30		KGEBLO
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=[NH+]/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	ZINC000118921698	571446422	/nfs/dbraw/zinc/44/64/22/571446422.db2.gz	INXTZNZYPHZPHA-YOLQIIHASA-N	1	2	624.775	3.246	40	30		KGEBLO
COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12	ZINC000118921991	571446676	/nfs/dbraw/zinc/44/66/76/571446676.db2.gz	BULBTDPFRMAGQW-JUOVKJTLSA-N	1	2	524.662	3.472	40	30		KGEBLO
COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12	ZINC000118921991	571446675	/nfs/dbraw/zinc/44/66/75/571446675.db2.gz	BULBTDPFRMAGQW-JUOVKJTLSA-N	1	2	524.662	3.472	40	30		KGEBLO
COC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12	ZINC000118921993	571446680	/nfs/dbraw/zinc/44/66/80/571446680.db2.gz	BULBTDPFRMAGQW-BLWUOPBSSA-N	1	2	524.662	3.472	40	30		KGEBLO
COC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)CO/N=C1/C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC[C@@H]12	ZINC000118921993	571446679	/nfs/dbraw/zinc/44/66/79/571446679.db2.gz	BULBTDPFRMAGQW-BLWUOPBSSA-N	1	2	524.662	3.472	40	30		KGEBLO
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400152	571477874	/nfs/dbraw/zinc/47/78/74/571477874.db2.gz	CVOMQWXVHVCKHH-KWXIBIRDSA-N	1	2	653.758	3.415	40	30		KGEBLO
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400152	571477872	/nfs/dbraw/zinc/47/78/72/571477872.db2.gz	CVOMQWXVHVCKHH-KWXIBIRDSA-N	1	2	653.758	3.415	40	30		KGEBLO
COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400157	571477897	/nfs/dbraw/zinc/47/78/97/571477897.db2.gz	CVOMQWXVHVCKHH-ZONZVBGPSA-N	1	2	653.758	3.415	40	30		KGEBLO
COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400157	571477896	/nfs/dbraw/zinc/47/78/96/571477896.db2.gz	CVOMQWXVHVCKHH-ZONZVBGPSA-N	1	2	653.758	3.415	40	30		KGEBLO
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400161	571477958	/nfs/dbraw/zinc/47/79/58/571477958.db2.gz	CVOMQWXVHVCKHH-GMQQYTKMSA-N	1	2	653.758	3.415	40	30		KGEBLO
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400161	571477956	/nfs/dbraw/zinc/47/79/56/571477956.db2.gz	CVOMQWXVHVCKHH-GMQQYTKMSA-N	1	2	653.758	3.415	40	30		KGEBLO
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400167	571477976	/nfs/dbraw/zinc/47/79/76/571477976.db2.gz	CVOMQWXVHVCKHH-OYUWMTPXSA-N	1	2	653.758	3.415	40	30		KGEBLO
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](CS)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1	ZINC000150400167	571477974	/nfs/dbraw/zinc/47/79/74/571477974.db2.gz	CVOMQWXVHVCKHH-OYUWMTPXSA-N	1	2	653.758	3.415	40	30		KGEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000226451972	572138158	/nfs/dbraw/zinc/13/81/58/572138158.db2.gz	QMYLBPXPSUQCGJ-GOQIDCJHSA-N	1	2	558.726	3.490	40	30		KGEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000250595732	572259068	/nfs/dbraw/zinc/25/90/68/572259068.db2.gz	QMYLBPXPSUQCGJ-RZTJKMANSA-N	1	2	558.726	3.490	40	30		KGEBLO
CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N)C4=[NH2+])NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000252286858	572260036	/nfs/dbraw/zinc/26/00/36/572260036.db2.gz	QIHXROBNYFPZNR-RAOJWDBNSA-N	1	2	709.793	3.102	40	30		KGEBLO
N#Cc1ccc(C[N@@H+]2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253394113	572283783	/nfs/dbraw/zinc/28/37/83/572283783.db2.gz	AGHMPJQGKLVXTE-DINGMKFFSA-N	1	2	580.685	3.359	40	30		KGEBLO
N#Cc1ccc(C[N@H+]2CCN3C(=O)c4ccc(-c5ccccc5)cc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253394113	572283782	/nfs/dbraw/zinc/28/37/82/572283782.db2.gz	AGHMPJQGKLVXTE-DINGMKFFSA-N	1	2	580.685	3.359	40	30		KGEBLO
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccc(C#N)cc4)C[C@H]3C(=O)NC[C@H]1O2	ZINC000253404072	572285933	/nfs/dbraw/zinc/28/59/33/572285933.db2.gz	QVFIBHBCZRHAOF-RKDXIHMYSA-N	1	2	601.748	3.252	40	30		KGEBLO
CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccc(C#N)cc4)C[C@H]3C(=O)NC[C@H]1O2	ZINC000253404072	572285932	/nfs/dbraw/zinc/28/59/32/572285932.db2.gz	QVFIBHBCZRHAOF-RKDXIHMYSA-N	1	2	601.748	3.252	40	30		KGEBLO
CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O	ZINC000257198406	572305838	/nfs/dbraw/zinc/30/58/38/572305838.db2.gz	MWEAFEMMGZZNAA-JJDSDHOGSA-N	1	2	824.925	3.406	40	30	biogenic,in-vitro	KGEBLO
CO[C@@H]1[C@@H](OC)C=CO[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC(C)=O	ZINC000257198407	572305896	/nfs/dbraw/zinc/30/58/96/572305896.db2.gz	MWEAFEMMGZZNAA-TUUGXPPXSA-N	1	2	824.925	3.406	40	30	biogenic,in-vitro	KGEBLO
C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408577791	572262415	/nfs/dbraw/zinc/26/24/15/572262415.db2.gz	ZXOGGLYEIQCZIQ-JUBKJITFSA-N	1	2	500.349	3.428	40	30		KGEBLO
C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408577792	572262423	/nfs/dbraw/zinc/26/24/23/572262423.db2.gz	ZXOGGLYEIQCZIQ-KKNBWQJFSA-N	1	2	500.349	3.428	40	30		KGEBLO
C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408577793	572262426	/nfs/dbraw/zinc/26/24/26/572262426.db2.gz	ZXOGGLYEIQCZIQ-SIOMPCOHSA-N	1	2	500.349	3.428	40	30		KGEBLO
C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OCC	ZINC000408577794	572262436	/nfs/dbraw/zinc/26/24/36/572262436.db2.gz	ZXOGGLYEIQCZIQ-VJOOLPTMSA-N	1	2	500.349	3.428	40	30		KGEBLO
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1cc(I)c(NC)c(I)c1	ZINC000408958974	1059041853	/nfs/dbraw/zinc/04/18/53/1059041853.db2.gz	XQJBIXOICNZEPI-IROFOXPUSA-N	1	2	749.344	3.458	40	30		KGEBLO
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1cc(I)c(NC)c(I)c1	ZINC000408958975	1059042077	/nfs/dbraw/zinc/04/20/77/1059042077.db2.gz	XQJBIXOICNZEPI-JHUQMDPVSA-N	1	2	749.344	3.458	40	30		KGEBLO
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1cc(I)c(NC)c(I)c1	ZINC000408958976	1059799498	/nfs/dbraw/zinc/79/94/98/1059799498.db2.gz	XQJBIXOICNZEPI-MGBOIRJJSA-N	1	2	749.344	3.458	40	30		KGEBLO
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1cc(I)c(NC)c(I)c1	ZINC000408958977	1059042263	/nfs/dbraw/zinc/04/22/63/1059042263.db2.gz	XQJBIXOICNZEPI-XFAUSUCESA-N	1	2	749.344	3.458	40	30		KGEBLO
O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)cc1)N1CCOCC1	ZINC000409243489	1059938953	/nfs/dbraw/zinc/93/89/53/1059938953.db2.gz	WUBKNRZVDHPRGW-CUZSULMXSA-N	1	2	550.681	3.251	40	30		KGEBLO
NC(=O)Cn1cc(/C=C2\SC(=Nc3ccccc3)N(CCC[NH+]3CCOCC3)C2=O)c2ccccc21	ZINC000409384434	1059975836	/nfs/dbraw/zinc/97/58/36/1059975836.db2.gz	BTDGSDXDNNZMSQ-FKMRTPQPSA-N	1	2	503.628	3.453	40	30		KGEBLO