smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[N-]S(=O)(=O)c1ccc(N=NN2CCN(N=Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)CC2)cc1	ZINC000004481203	552461846	/nfs/dbraw/zinc/46/18/46/552461846.db2.gz	YXFXTGDPIDHFKU-CDTUYSNOSA-N	-2	0	536.596	3.332	50	30		KGEARL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)nn1	ZINC000005345206	552497893	/nfs/dbraw/zinc/49/78/93/552497893.db2.gz	BFJHWCXQRAJWLE-KEBDBYFISA-N	-2	0	508.310	3.413	50	30		KGEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2cccc(Cl)c2C)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000008694646	553120017	/nfs/dbraw/zinc/12/00/17/553120017.db2.gz	WMCVRHBLLXAVLP-UHFFFAOYSA-N	-2	0	563.057	3.043	50	30		KGEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2cc(Cl)ccc2Cl)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000008694647	553120319	/nfs/dbraw/zinc/12/03/19/553120319.db2.gz	BNTWPQAFPCFZEM-UHFFFAOYSA-N	-2	0	583.475	3.388	50	30		KGEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2cccc(Cl)c2Cl)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000008694653	553120308	/nfs/dbraw/zinc/12/03/08/553120308.db2.gz	PJZJMNZTDOSIAE-UHFFFAOYSA-N	-2	0	583.475	3.388	50	30		KGEARL
N#CCCN1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1	ZINC000032985269	553886210	/nfs/dbraw/zinc/88/62/10/553886210.db2.gz	GZUWJHIXCINCRT-UHFFFAOYSA-N	-2	0	501.515	3.048	50	30		KGEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070698668	553614783	/nfs/dbraw/zinc/61/47/83/553614783.db2.gz	HXHXMVZFFWPRSC-KSWAABOVSA-N	-2	0	617.692	3.147	50	30	biogenic	KGEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070698671	553614700	/nfs/dbraw/zinc/61/47/00/553614700.db2.gz	HXHXMVZFFWPRSC-MHOVQIDUSA-N	-2	0	617.692	3.147	50	30	biogenic	KGEARL
CCCCCCCC/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000089456543	553693818	/nfs/dbraw/zinc/69/38/18/553693818.db2.gz	AIJDQMYBRDJHHT-FCAAFUACSA-N	-2	0	627.801	3.001	50	30		KGEARL
CCCCCCCC/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000089456552	553693807	/nfs/dbraw/zinc/69/38/07/553693807.db2.gz	AIJDQMYBRDJHHT-ORISIDQJSA-N	-2	0	627.801	3.001	50	30		KGEARL
C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000097984886	554019328	/nfs/dbraw/zinc/01/93/28/554019328.db2.gz	XWHTWVKEDAEYHY-BGYRXZFFSA-N	-2	0	616.728	3.581	50	30		KGEARL
C=C1[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000097984887	554019192	/nfs/dbraw/zinc/01/91/92/554019192.db2.gz	XWHTWVKEDAEYHY-WOJBJXKFSA-N	-2	0	616.728	3.581	50	30		KGEARL
C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000097984888	554019202	/nfs/dbraw/zinc/01/92/02/554019202.db2.gz	XWHTWVKEDAEYHY-PMACEKPBSA-N	-2	0	616.728	3.581	50	30		KGEARL
COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4cccc5c(=O)[nH][n-]c(=O)c45)c3=O)n2)cc1	ZINC000100006022	554178246	/nfs/dbraw/zinc/17/82/46/554178246.db2.gz	OIMKFBXEAAARBS-WMMMYUQOSA-N	-2	0	582.558	3.476	50	30		KGEARL
COC(=O)[C@H](/C(C)=N/C([N-]C(C)=O)(C(F)(F)F)C(F)(F)F)C([N-]C(C)=O)(C(F)(F)F)C(F)(F)F	ZINC000100229888	554255227	/nfs/dbraw/zinc/25/52/27/554255227.db2.gz	BBTKREHFJVOCBZ-SESBBPDISA-N	-2	0	529.278	3.193	50	30		KGEARL
COC(=O)[C@@H](/C(C)=N/C([N-]C(C)=O)(C(F)(F)F)C(F)(F)F)C([N-]C(C)=O)(C(F)(F)F)C(F)(F)F	ZINC000100229891	554255282	/nfs/dbraw/zinc/25/52/82/554255282.db2.gz	BBTKREHFJVOCBZ-RAIZAWGASA-N	-2	0	529.278	3.193	50	30		KGEARL
COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)[n-]c(=O)c2C#N)cc1	ZINC000100798672	554474085	/nfs/dbraw/zinc/47/40/85/554474085.db2.gz	YJIMAYZROSDRGK-UHFFFAOYSA-N	-2	0	577.648	3.256	50	30		KGEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2ccccc2C(F)(F)F)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000101390591	554754336	/nfs/dbraw/zinc/75/43/36/554754336.db2.gz	XRXHHUZQPRGUAE-UHFFFAOYSA-N	-2	0	582.582	3.100	50	30		KGEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2ccc(Cl)cc2Cl)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000101390594	554754391	/nfs/dbraw/zinc/75/43/91/554754391.db2.gz	PVJZFGWASSJWNN-UHFFFAOYSA-N	-2	0	583.475	3.388	50	30		KGEARL
O=C([N-]CCCCCCO)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)[N-]CCCCCCO)C(F)(F)F	ZINC000102055352	554872595	/nfs/dbraw/zinc/87/25/95/554872595.db2.gz	RRYQNJWGNWIOEA-INIZCTEOSA-N	-2	0	554.422	3.432	50	30		KGEARL
O=C([N-]CCCCCCO)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)[N-]CCCCCCO)C(F)(F)F	ZINC000102055355	554872611	/nfs/dbraw/zinc/87/26/11/554872611.db2.gz	RRYQNJWGNWIOEA-MRXNPFEDSA-N	-2	0	554.422	3.432	50	30		KGEARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1	ZINC000102314453	554910760	/nfs/dbraw/zinc/91/07/60/554910760.db2.gz	IIVGYKPMXKNDCI-UHFFFAOYSA-N	-2	0	530.006	3.431	50	30		KGEARL
CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[n-]3)cc2)s1	ZINC000102955672	555173710	/nfs/dbraw/zinc/17/37/10/555173710.db2.gz	WCPRYFJFPLYMOA-UHFFFAOYSA-N	-2	0	553.651	3.254	50	30		KGEARL
CCCCCCCC/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000169692739	571558560	/nfs/dbraw/zinc/55/85/60/571558560.db2.gz	AIJDQMYBRDJHHT-RSTVNJPYSA-N	-2	0	627.801	3.001	50	30		KGEARL
CCCCCCCC/C=C/C=C/C=C/[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000248231005	572256806	/nfs/dbraw/zinc/25/68/06/572256806.db2.gz	AIJDQMYBRDJHHT-FWIHWGCRSA-N	-2	0	627.801	3.001	50	30		KGEARL
CC(=O)[N-]S(=O)(=O)c1ccc(N=NN2CCN(N=Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)CC2)cc1	ZINC000252640769	572272343	/nfs/dbraw/zinc/27/23/43/572272343.db2.gz	YXFXTGDPIDHFKU-UHFFFAOYSA-N	-2	0	536.596	3.332	50	30		KGEARL
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679777	572281389	/nfs/dbraw/zinc/28/13/89/572281389.db2.gz	RBABBIFBGXJHEC-CVZWIOBKSA-N	-2	0	532.634	3.076	50	30		KGEARL
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679778	572281391	/nfs/dbraw/zinc/28/13/91/572281391.db2.gz	RBABBIFBGXJHEC-OEIRDJFFSA-N	-2	0	532.634	3.076	50	30		KGEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](CC(=O)[O-])c3ccccc3)C1=O)O2	ZINC000253400297	572284954	/nfs/dbraw/zinc/28/49/54/572284954.db2.gz	DUNWEZYMGKOWQJ-QVWVQSBGSA-N	-2	0	505.523	3.417	50	30		KGEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](CC(=O)[O-])c3ccccc3)C1=O)O2	ZINC000253400300	572284971	/nfs/dbraw/zinc/28/49/71/572284971.db2.gz	DUNWEZYMGKOWQJ-UFPHDQMSSA-N	-2	0	505.523	3.417	50	30		KGEARL
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000253501637	572294760	/nfs/dbraw/zinc/29/47/60/572294760.db2.gz	RBABBIFBGXJHEC-HHYVDTRBSA-N	-2	0	532.634	3.076	50	30		KGEARL
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253501639	572294720	/nfs/dbraw/zinc/29/47/20/572294720.db2.gz	RBABBIFBGXJHEC-ITMQBXMJSA-N	-2	0	532.634	3.076	50	30		KGEARL
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253501641	572294743	/nfs/dbraw/zinc/29/47/43/572294743.db2.gz	RBABBIFBGXJHEC-LFKPDKMTSA-N	-2	0	532.634	3.076	50	30		KGEARL
CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]21C	ZINC000253501642	572294775	/nfs/dbraw/zinc/29/47/75/572294775.db2.gz	RBABBIFBGXJHEC-MXUFDFMDSA-N	-2	0	532.634	3.076	50	30		KGEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253505066	572296920	/nfs/dbraw/zinc/29/69/20/572296920.db2.gz	HXHXMVZFFWPRSC-BBIOJCEGSA-N	-2	0	617.692	3.147	50	30		KGEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253505071	572296946	/nfs/dbraw/zinc/29/69/46/572296946.db2.gz	HXHXMVZFFWPRSC-PFXPOSISSA-N	-2	0	617.692	3.147	50	30		KGEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253505075	572296936	/nfs/dbraw/zinc/29/69/36/572296936.db2.gz	HXHXMVZFFWPRSC-PXQOXEQTSA-N	-2	0	617.692	3.147	50	30		KGEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253505077	572296960	/nfs/dbraw/zinc/29/69/60/572296960.db2.gz	HXHXMVZFFWPRSC-ZDXVFBEISA-N	-2	0	617.692	3.147	50	30		KGEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253506395	572297327	/nfs/dbraw/zinc/29/73/27/572297327.db2.gz	UBTSXEPZDNSQIV-KLZXALSVSA-N	-2	0	613.752	3.261	50	30		KGEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253506399	572297393	/nfs/dbraw/zinc/29/73/93/572297393.db2.gz	UBTSXEPZDNSQIV-VAGQEEGTSA-N	-2	0	613.752	3.261	50	30		KGEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533885	572299692	/nfs/dbraw/zinc/29/96/92/572299692.db2.gz	UBTSXEPZDNSQIV-BPOBPLTOSA-N	-2	0	613.752	3.261	50	30		KGEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533889	572299737	/nfs/dbraw/zinc/29/97/37/572299737.db2.gz	UBTSXEPZDNSQIV-FFDLSYQPSA-N	-2	0	613.752	3.261	50	30		KGEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533892	572299695	/nfs/dbraw/zinc/29/96/95/572299695.db2.gz	UBTSXEPZDNSQIV-LMQFNIOUSA-N	-2	0	613.752	3.261	50	30		KGEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533894	572299715	/nfs/dbraw/zinc/29/97/15/572299715.db2.gz	UBTSXEPZDNSQIV-LVWAFTCOSA-N	-2	0	613.752	3.261	50	30		KGEARL
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2OCC(=O)[O-])cc1	ZINC000253995105	1060007853	/nfs/dbraw/zinc/00/78/53/1060007853.db2.gz	PCSHDEJXEHLSFX-UHFFFAOYSA-N	-2	0	500.489	3.314	50	30		KGEARL
COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc(OC)c1O	ZINC000254301482	1060008204	/nfs/dbraw/zinc/00/82/04/1060008204.db2.gz	NWKCIJLGSFPRPJ-UHFFFAOYSA-N	-2	0	516.488	3.263	50	30		KGEARL
COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2OCC(=O)[O-])c([N+](=O)[O-])c1	ZINC000254345076	1060008549	/nfs/dbraw/zinc/00/85/49/1060008549.db2.gz	VJJRKUBQYFZLJW-UHFFFAOYSA-N	-2	0	500.489	3.314	50	30		KGEARL
CCN1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])C1=O	ZINC000254445019	1060010229	/nfs/dbraw/zinc/01/02/29/1060010229.db2.gz	OAUUYYMJIDTVNN-UHFFFAOYSA-N	-2	0	509.500	3.277	50	30		KGEARL
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccccc1OCC(=O)[O-]	ZINC000254479030	1060010597	/nfs/dbraw/zinc/01/05/97/1060010597.db2.gz	QXZRPKNOQTUMSY-UHFFFAOYSA-N	-2	0	500.489	3.314	50	30		KGEARL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000254607572	1060013367	/nfs/dbraw/zinc/01/33/67/1060013367.db2.gz	PXEIXVPMKOFNIW-UHFFFAOYSA-N	-2	0	529.443	3.177	50	30		KGEARL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCS(=O)(=O)c2ccc(F)cc21	ZINC000254706537	1060014107	/nfs/dbraw/zinc/01/41/07/1060014107.db2.gz	ZUQUZIYEZKUWKM-UHFFFAOYSA-N	-2	0	548.530	3.227	50	30		KGEARL
Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O	ZINC000299872413	1059120579	/nfs/dbraw/zinc/12/05/79/1059120579.db2.gz	LIRUWPZKVZZTHC-UHFFFAOYSA-N	-4	0	872.894	3.477	50	30	aggregator	KGEARL