smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3cccc(C)n3)C2=O)cc1OC	ZINC000218270978	557186555	/nfs/dbraw/zinc/18/65/55/557186555.db2.gz	VWSMTMFGSXZBIE-INIZCTEOSA-N	0	0	426.473	2.289	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2	ZINC000218413561	557197934	/nfs/dbraw/zinc/19/79/34/557197934.db2.gz	VLBNGUBMEYSXEG-QGZVFWFLSA-N	0	0	446.481	2.266	50	70		IEIARN
COC(=O)c1sc(NC(=O)[C@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N32)nc1C	ZINC000218529887	557206158	/nfs/dbraw/zinc/20/61/58/557206158.db2.gz	WXNUFWVGTAXAGK-BMLIUANNSA-N	0	0	449.510	2.464	50	70		IEIARN
CC(C)Oc1ccc(-c2noc(CNC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)n2)cc1	ZINC000217867186	569454322	/nfs/dbraw/zinc/45/43/22/569454322.db2.gz	WRRQELWYERUHMA-SFHVURJKSA-N	0	0	449.467	2.281	50	70	biogenic	IEIARN
Cn1nc(CN(Cc2ccco2)S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c2c1CCC2	ZINC000217907991	569454792	/nfs/dbraw/zinc/45/47/92/569454792.db2.gz	CEBJWTYDGULVKO-UHFFFAOYSA-N	0	0	442.497	2.338	50	70		IEIARN
COC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O	ZINC000218148549	557180546	/nfs/dbraw/zinc/18/05/46/557180546.db2.gz	WJFARSTYZFVLBJ-IBGZPJMESA-N	0	0	425.872	2.464	50	70		IEIARN
C[C@H](NC(=O)C[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)c1nnc2ccccn21	ZINC000218300422	557191058	/nfs/dbraw/zinc/19/10/58/557191058.db2.gz	IDBOOEGBVJKDGS-WFASDCNBSA-N	0	0	426.864	2.071	50	70		IEIARN
CCOC(=O)c1csc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3Cl)C2=O)n1	ZINC000218325256	557193069	/nfs/dbraw/zinc/19/30/69/557193069.db2.gz	XRQWKWMNHSZYRM-LBPRGKRZSA-N	0	0	436.877	2.422	50	70		IEIARN
NC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218505388	557203916	/nfs/dbraw/zinc/20/39/16/557203916.db2.gz	JXEFUPCLSZUHPQ-OAHLLOKOSA-N	0	0	442.390	2.084	50	70		IEIARN
COC(=O)c1sc(NC(=O)[C@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N23)nc1C	ZINC000218529732	557206195	/nfs/dbraw/zinc/20/61/95/557206195.db2.gz	WXNUFWVGTAXAGK-QGHHPUGFSA-N	0	0	449.510	2.464	50	70		IEIARN
COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2=O)cc1	ZINC000218616631	557210413	/nfs/dbraw/zinc/21/04/13/557210413.db2.gz	QGMMXMQDEYTJER-NRFANRHFSA-N	0	0	436.512	2.245	50	70		IEIARN
Cc1ccccc1-c1noc(C[C@H]2CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)n1	ZINC000217829756	569453767	/nfs/dbraw/zinc/45/37/67/569453767.db2.gz	ZSBGHNJVKAOIEM-QGZVFWFLSA-N	0	0	446.573	2.498	50	70		IEIARN
O=S(=O)(Cc1noc2ccccc21)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217855348	569454161	/nfs/dbraw/zinc/45/41/61/569454161.db2.gz	DQSQNCXNIQAOTP-CQSZACIVSA-N	0	0	440.485	2.452	50	70		IEIARN
COCCn1c2ccccc2nc1[C@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O	ZINC000217931130	569454957	/nfs/dbraw/zinc/45/49/57/569454957.db2.gz	LWMWFNSARXBCGM-HNAYVOBHSA-N	0	0	449.511	2.391	50	70	biogenic	IEIARN
CCOC(=O)c1csc(NC(=O)CC[C@@H]2NC(=O)N(Cc3cccc(F)c3)C2=O)n1	ZINC000218264594	557185959	/nfs/dbraw/zinc/18/59/59/557185959.db2.gz	LWUIKRNTMCKLDC-ZDUSSCGKSA-N	0	0	434.449	2.298	50	70		IEIARN
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ncccc3C)C2=O)cc1OC	ZINC000218288721	557188468	/nfs/dbraw/zinc/18/84/68/557188468.db2.gz	KTXVYUUPELHLLY-INIZCTEOSA-N	0	0	426.473	2.289	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2	ZINC000218413630	557197822	/nfs/dbraw/zinc/19/78/22/557197822.db2.gz	VLBNGUBMEYSXEG-KRWDZBQOSA-N	0	0	446.481	2.266	50	70		IEIARN
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NCCc3ccc(O)cc3)C2=O)cc1	ZINC000217750194	569452628	/nfs/dbraw/zinc/45/26/28/569452628.db2.gz	BYMGKCUJVNOIFM-FQEVSTJZSA-N	0	0	425.485	2.003	50	70	biogenic	IEIARN
Cc1cc(OC2CN(C(=O)c3c4ccc(Br)cc4nn3C)C2)cc(=O)n1C	ZINC000217756278	569452815	/nfs/dbraw/zinc/45/28/15/569452815.db2.gz	DIEVXKPAVVZMPX-UHFFFAOYSA-N	0	0	431.290	2.246	50	70		IEIARN
O=S(=O)(c1ccc2c(c1)CCO2)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217853799	569454189	/nfs/dbraw/zinc/45/41/89/569454189.db2.gz	BHJLOWJCJHLIGE-CQSZACIVSA-N	0	0	427.486	2.105	50	70		IEIARN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217852223	569454202	/nfs/dbraw/zinc/45/42/02/569454202.db2.gz	BRXMJZQRJSOZGA-CYBMUJFWSA-N	0	0	433.465	2.318	50	70		IEIARN
O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)Nc1n[nH]c(CCc2ccccc2)n1	ZINC000218386500	557196858	/nfs/dbraw/zinc/19/68/58/557196858.db2.gz	SHMWUKJIHRGVDP-SFHVURJKSA-N	0	0	432.484	2.429	50	70		IEIARN
COC(=O)c1ccccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@H]23)C1O	ZINC000217577753	568883064	/nfs/dbraw/zinc/88/30/64/568883064.db2.gz	RCOXOIANDIFCLC-FUMNGEBKSA-N	0	0	436.439	2.447	50	70		IEIARN
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)Nc3ccc4c(c3)COC4=O)C2=O)cc1	ZINC000217657351	569451140	/nfs/dbraw/zinc/45/11/40/569451140.db2.gz	LSSXEMQOKYEDME-IBGZPJMESA-N	0	0	437.452	2.247	50	70	biogenic	IEIARN
CCN1CCN(C(=O)N2CCC[C@H](Cc3nc(-c4ccccc4C)no3)C2)C(=O)C1=O	ZINC000217834115	569453898	/nfs/dbraw/zinc/45/38/98/569453898.db2.gz	XUDCUMXUQUXIQX-MRXNPFEDSA-N	0	0	425.489	2.110	50	70		IEIARN
O=S(=O)(c1ccc2c(c1)CCO2)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217853899	569454179	/nfs/dbraw/zinc/45/41/79/569454179.db2.gz	BHJLOWJCJHLIGE-AWEZNQCLSA-N	0	0	427.486	2.105	50	70		IEIARN
COCCn1c2ccccc2nc1[C@H](C)NC(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O	ZINC000217696694	557173321	/nfs/dbraw/zinc/17/33/21/557173321.db2.gz	PRTASNRFKBZZKU-KSSFIOAISA-N	0	0	435.484	2.001	50	70	biogenic	IEIARN
O=c1cc(CN2CCOCC2)oc(CN2CCN(C/C=C/c3ccccc3)CC2)c1O	ZINC000218307536	557191746	/nfs/dbraw/zinc/19/17/46/557191746.db2.gz	HUKQAOSOVYZYHT-QPJJXVBHSA-N	0	0	425.529	2.009	50	70		IEIARN
COc1ccc(-c2cc(C(=O)NCCc3ccccn3)nn2[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000218310768	557192074	/nfs/dbraw/zinc/19/20/74/557192074.db2.gz	ZKXFVGMEAZNOGF-GOSISDBHSA-N	0	0	440.525	2.286	50	70		IEIARN
C[C@H](NC(=O)CC[C@@H]1NC(=O)N(Cc2cccc(Cl)c2)C1=O)c1nnc2ccccn21	ZINC000218327909	557193066	/nfs/dbraw/zinc/19/30/66/557193066.db2.gz	FCGOSRMZNCRWLG-BBRMVZONSA-N	0	0	440.891	2.461	50	70		IEIARN
O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)NCCCCCc1nnc2ccccn21	ZINC000218428379	557199006	/nfs/dbraw/zinc/19/90/06/557199006.db2.gz	NLLINICINVEINH-KRWDZBQOSA-N	0	0	438.488	2.052	50	70		IEIARN
COc1ccc(CCC(=O)NC2C[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)cc1Br	ZINC000217679289	569451535	/nfs/dbraw/zinc/45/15/35/569451535.db2.gz	RQCUSXVLKSVGAU-GOOCMWNKSA-N	0	0	445.379	2.462	50	70		IEIARN
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCc1ccc(O)cc1	ZINC000217680954	569451558	/nfs/dbraw/zinc/45/15/58/569451558.db2.gz	SSAPRFVHKODNEE-NRFANRHFSA-N	0	0	434.496	2.476	50	70	biogenic	IEIARN
COC(=O)Nc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)n(C)c(=O)c3)CC2)cc1	ZINC000217780045	569453065	/nfs/dbraw/zinc/45/30/65/569453065.db2.gz	ZAXOAKQCTYBKAF-UHFFFAOYSA-N	0	0	435.502	2.104	50	70		IEIARN
COCCn1c2ccccc2nc1[C@H](C)NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O	ZINC000217696783	557173285	/nfs/dbraw/zinc/17/32/85/557173285.db2.gz	PRTASNRFKBZZKU-KBXCAEBGSA-N	0	0	435.484	2.001	50	70	biogenic	IEIARN
O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1	ZINC000217828526	557174354	/nfs/dbraw/zinc/17/43/54/557174354.db2.gz	URNVCQHOXBBQFU-SFHVURJKSA-N	0	0	443.467	2.151	50	70	biogenic	IEIARN
COc1ccc(CCNC(=O)Cn2c(C)nc3cc(OC)c(OC)cc3c2=O)cc1OC	ZINC000217880598	557174604	/nfs/dbraw/zinc/17/46/04/557174604.db2.gz	QRFRLDBJZAUPCJ-UHFFFAOYSA-N	0	0	441.484	2.098	50	70	biogenic	IEIARN
COC(=O)c1sc(NC(=O)[C@@H]2CS[C@H]3c4ccc(OC)c(OC)c4C(=O)N23)nc1C	ZINC000218529644	557206083	/nfs/dbraw/zinc/20/60/83/557206083.db2.gz	WXNUFWVGTAXAGK-BTDLBPIBSA-N	0	0	449.510	2.464	50	70		IEIARN
Cn1ccnc1S(=O)(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1	ZINC000217698195	569451886	/nfs/dbraw/zinc/45/18/86/569451886.db2.gz	UQXIDHYTXSFUFV-UHFFFAOYSA-N	0	0	438.358	2.354	50	70		IEIARN
Cn1nc2cc(Br)ccc2c1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1	ZINC000217726852	569452258	/nfs/dbraw/zinc/45/22/58/569452258.db2.gz	CZPNPZUZCSIYMB-KBPBESRZSA-N	0	0	443.301	2.111	50	70		IEIARN
CC(C)C[C@@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn21	ZINC000217829749	569453766	/nfs/dbraw/zinc/45/37/66/569453766.db2.gz	QTCZINAUBZZPOB-ZWKOTPCHSA-N	0	0	434.500	2.464	50	70	biogenic	IEIARN
CCN1CCN(C(=O)N2CCC[C@@H](Cc3nc(-c4ccccc4C)no3)C2)C(=O)C1=O	ZINC000217834161	569453884	/nfs/dbraw/zinc/45/38/84/569453884.db2.gz	XUDCUMXUQUXIQX-INIZCTEOSA-N	0	0	425.489	2.110	50	70		IEIARN
O=C(CCS(=O)(=O)c1ccccc1)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217843762	569453989	/nfs/dbraw/zinc/45/39/89/569453989.db2.gz	MZNZYEUAVUFOEP-INIZCTEOSA-N	0	0	441.513	2.172	50	70		IEIARN
Cn1cc(S(=O)(=O)N2CCCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cn1	ZINC000217966990	569455427	/nfs/dbraw/zinc/45/54/27/569455427.db2.gz	ZZFUEGGQZXMBEI-UHFFFAOYSA-N	0	0	438.553	2.475	50	70		IEIARN
CC(C)Sc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1	ZINC000217968305	569455431	/nfs/dbraw/zinc/45/54/31/569455431.db2.gz	JOQZMFLNDKIDGX-UHFFFAOYSA-N	0	0	436.603	2.386	50	70		IEIARN
COc1ccc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)c2ccccc12	ZINC000218058968	569456221	/nfs/dbraw/zinc/45/62/21/569456221.db2.gz	RNFASTIHJMKARQ-IBGZPJMESA-N	0	0	438.480	2.347	50	70	biogenic	IEIARN
O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCCCCc1nnc2ccccn21	ZINC000218200119	557181796	/nfs/dbraw/zinc/18/17/96/557181796.db2.gz	RUSRJDJSSQLBHA-SFHVURJKSA-N	0	0	434.500	2.069	50	70		IEIARN
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCCc1nc(-c2ccccc2)no1	ZINC000218251693	557185103	/nfs/dbraw/zinc/18/51/03/557185103.db2.gz	FZUPVNNFJKRJCO-SFHVURJKSA-N	0	0	433.468	2.316	50	70		IEIARN
COC(=O)c1sc(NC(=O)[C@@H]2CS[C@@H]3c4ccc(OC)c(OC)c4C(=O)N23)nc1C	ZINC000218529801	557206168	/nfs/dbraw/zinc/20/61/68/557206168.db2.gz	WXNUFWVGTAXAGK-DYZYQPBXSA-N	0	0	449.510	2.464	50	70		IEIARN
COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218329598	568741771	/nfs/dbraw/zinc/74/17/71/568741771.db2.gz	GJGUAEUINHNKDO-CYBMUJFWSA-N	0	0	427.375	2.290	50	70		IEIARN
COC(=O)C[C@H](CNC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)c1ccccc1	ZINC000217459450	569446312	/nfs/dbraw/zinc/44/63/12/569446312.db2.gz	YCROBYNBHOLFOY-QXAKKESOSA-N	0	0	425.554	2.489	50	70	biogenic	IEIARN
Cc1cc(N2CCN(C(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)nc2ccccc12	ZINC000217664729	569451154	/nfs/dbraw/zinc/45/11/54/569451154.db2.gz	FHNUZSVBVLPZSN-NRFANRHFSA-N	0	0	443.507	2.333	50	70	biogenic	IEIARN
CC(=O)c1cn(CCNC(=O)CC[C@@H]2NC(=O)c3ccccc3NC2=O)c2ccccc12	ZINC000217854606	557174299	/nfs/dbraw/zinc/17/42/99/557174299.db2.gz	ZWGNPSHIQSNQIA-FQEVSTJZSA-N	0	0	432.480	2.491	50	70	biogenic	IEIARN
CC(C)(C)OC(=O)NCCNC(=O)C[C@@H]1NC(=O)N(c2cccc3ccccc32)C1=O	ZINC000218539743	557206404	/nfs/dbraw/zinc/20/64/04/557206404.db2.gz	YQCLUSKLDCTLLI-INIZCTEOSA-N	0	0	426.473	2.296	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@@H]1C(=O)NCCc1nc(C)no1	ZINC000218606211	557209553	/nfs/dbraw/zinc/20/95/53/557209553.db2.gz	UEBJOBPGKPQUJB-QFBILLFUSA-N	0	0	432.502	2.103	50	70		IEIARN
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000217449741	569446006	/nfs/dbraw/zinc/44/60/06/569446006.db2.gz	WYAMNJUPQNEGOI-JYSSUKAJSA-N	0	0	436.504	2.449	50	70	biogenic	IEIARN
Cn1nc2cc(Br)ccc2c1C(=O)NC1C[C@H]2CC[C@@H](C1)N2S(C)(=O)=O	ZINC000217681257	569451551	/nfs/dbraw/zinc/45/15/51/569451551.db2.gz	BZLOAJWUTOEQCZ-YHWZYXNKSA-N	0	0	441.351	2.021	50	70		IEIARN
COC(=O)[C@H](CCSC)NC(=O)c1cn(Cc2ccccn2)c(=O)c2ccccc12	ZINC000217791306	569453212	/nfs/dbraw/zinc/45/32/12/569453212.db2.gz	HTRYCUMYQDGGFN-IBGZPJMESA-N	0	0	425.510	2.469	50	70	biogenic	IEIARN
O=C(CCS(=O)(=O)c1ccccc1)N1CCC[C@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217843689	569454028	/nfs/dbraw/zinc/45/40/28/569454028.db2.gz	MZNZYEUAVUFOEP-MRXNPFEDSA-N	0	0	441.513	2.172	50	70		IEIARN
O=S(=O)(Cc1noc2ccccc21)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217855419	569454188	/nfs/dbraw/zinc/45/41/88/569454188.db2.gz	DQSQNCXNIQAOTP-AWEZNQCLSA-N	0	0	440.485	2.452	50	70		IEIARN
COc1ccc(-c2cc(C(=O)NCCc3ccccn3)nn2[C@H]2CCS(=O)(=O)C2)cc1	ZINC000218310801	557192161	/nfs/dbraw/zinc/19/21/61/557192161.db2.gz	ZKXFVGMEAZNOGF-SFHVURJKSA-N	0	0	440.525	2.286	50	70		IEIARN
COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@@H](c3nccn3C)c3ccccc3)C2=O)cc1	ZINC000218521371	557205471	/nfs/dbraw/zinc/20/54/71/557205471.db2.gz	YYTSFLYMBRINAV-AZUAARDMSA-N	0	0	433.468	2.149	50	70		IEIARN
O=C1CCc2cc(S(=O)(=O)NCCn3ccc(-c4ccsc4)n3)cc3c2N1CC3	ZINC000217893895	569454693	/nfs/dbraw/zinc/45/46/93/569454693.db2.gz	HXUKRDKCJJBZJX-UHFFFAOYSA-N	0	0	428.539	2.425	50	70		IEIARN
COc1cc(N2C(=O)N[C@@H](CC(=O)N3CCc4ccccc4C3)C2=O)cc(OC)c1OC	ZINC000218069473	569456214	/nfs/dbraw/zinc/45/62/14/569456214.db2.gz	QRUMHGBBUWNVFX-KRWDZBQOSA-N	0	0	439.468	2.112	50	70	biogenic	IEIARN
CCOC(=O)c1sc(NC(=O)CC[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)nc1C	ZINC000218160330	569456499	/nfs/dbraw/zinc/45/64/99/569456499.db2.gz	ODDQKIQNANOGCV-AWEZNQCLSA-N	0	0	430.486	2.468	50	70		IEIARN
COc1ccc(CCNC(=O)Cn2ccc3c2cccc3NS(C)(=O)=O)cc1OC	ZINC000218161955	557180812	/nfs/dbraw/zinc/18/08/12/557180812.db2.gz	CHVJEPXJEYGGTF-UHFFFAOYSA-N	0	0	431.514	2.389	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(C(=O)N2CCNC2=O)cc1	ZINC000218275716	557186953	/nfs/dbraw/zinc/18/69/53/557186953.db2.gz	HCGNWNWGTWKPNT-INIZCTEOSA-N	0	0	439.424	2.110	50	70		IEIARN
COc1ccc(N2C(=O)N[C@@H](CC(=O)N[C@H](c3nccn3C)c3ccccc3)C2=O)cc1	ZINC000218521449	557205457	/nfs/dbraw/zinc/20/54/57/557205457.db2.gz	YYTSFLYMBRINAV-ICSRJNTNSA-N	0	0	433.468	2.149	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)NCCc1nc(C)no1	ZINC000218606286	557209683	/nfs/dbraw/zinc/20/96/83/557209683.db2.gz	UEBJOBPGKPQUJB-LPHOPBHVSA-N	0	0	432.502	2.103	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCCc3nc(C)no3)C(C)(C)S[C@@H]21	ZINC000218606450	557210122	/nfs/dbraw/zinc/21/01/22/557210122.db2.gz	UEBJOBPGKPQUJB-APWZRJJASA-N	0	0	432.502	2.103	50	70		IEIARN
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)Cc1ccccc1	ZINC000217853099	569454206	/nfs/dbraw/zinc/45/42/06/569454206.db2.gz	VNEZHAGFBCUOCK-UGKGYDQZSA-N	0	0	448.523	2.131	50	70	biogenic	IEIARN
COC(=O)C[C@@H](CNC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12)c1ccccc1	ZINC000217459524	569446301	/nfs/dbraw/zinc/44/63/01/569446301.db2.gz	YCROBYNBHOLFOY-YTQUADARSA-N	0	0	425.554	2.489	50	70	biogenic	IEIARN
COC(=O)CS[C@@H]1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1	ZINC000217559330	569448787	/nfs/dbraw/zinc/44/87/87/569448787.db2.gz	SABGMTVDZUKXLJ-QGZVFWFLSA-N	0	0	442.603	2.096	50	70		IEIARN
O=C(CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H](CO)c1ccccc1	ZINC000217635370	569450659	/nfs/dbraw/zinc/45/06/59/569450659.db2.gz	INJMWNRTRNPIEF-LEWJYISDSA-N	0	0	434.496	2.261	50	70	biogenic	IEIARN
Cn1nc2cc(Br)ccc2c1C(=O)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1	ZINC000217726941	569452276	/nfs/dbraw/zinc/45/22/76/569452276.db2.gz	CZPNPZUZCSIYMB-ZIAGYGMSSA-N	0	0	443.301	2.111	50	70		IEIARN
COc1cc(-c2cc(C(=O)N3CC(Oc4cc(C)oc(=O)c4)C3)[nH]n2)cc(OC)c1OC	ZINC000217751652	569452626	/nfs/dbraw/zinc/45/26/26/569452626.db2.gz	HQGVTVFILXNHKB-UHFFFAOYSA-N	0	0	441.440	2.268	50	70		IEIARN
CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O)c1nnc2ccccn21	ZINC000217829663	569453799	/nfs/dbraw/zinc/45/37/99/569453799.db2.gz	QTCZINAUBZZPOB-ROUUACIJSA-N	0	0	434.500	2.464	50	70	biogenic	IEIARN
COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1	ZINC000218471738	569458202	/nfs/dbraw/zinc/45/82/02/569458202.db2.gz	XFRDJJZGDKPWCG-PABBZOGXSA-N	0	0	448.523	2.368	50	70		IEIARN
NC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218505475	557203936	/nfs/dbraw/zinc/20/39/36/557203936.db2.gz	JXEFUPCLSZUHPQ-HNNXBMFYSA-N	0	0	442.390	2.084	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)NCCc1nc(C)no1	ZINC000218606375	557209976	/nfs/dbraw/zinc/20/99/76/557209976.db2.gz	UEBJOBPGKPQUJB-VQIMIIECSA-N	0	0	432.502	2.103	50	70		IEIARN
O=C(CCn1cnc2ccccc2c1=O)Nc1cnn(C[C@H]2COc3ccccc3O2)c1	ZINC000218251327	568741169	/nfs/dbraw/zinc/74/11/69/568741169.db2.gz	IECNJVOMSFZZLW-KRWDZBQOSA-N	0	0	431.452	2.462	50	70		IEIARN
Cn1nc2cc(Br)ccc2c1C(=O)N1CC(N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C1	ZINC000217726771	569452271	/nfs/dbraw/zinc/45/22/71/569452271.db2.gz	CZPNPZUZCSIYMB-OKILXGFUSA-N	0	0	443.301	2.111	50	70		IEIARN
COC(=O)[C@H](CCSC)NC(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12	ZINC000217853896	569454197	/nfs/dbraw/zinc/45/41/97/569454197.db2.gz	MTIVDPLFQHKAGO-IBGZPJMESA-N	0	0	425.510	2.469	50	70	biogenic	IEIARN
COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1	ZINC000217955525	569455293	/nfs/dbraw/zinc/45/52/93/569455293.db2.gz	HHKRFFUIZYZWDT-SFHVURJKSA-N	0	0	439.468	2.112	50	70	biogenic	IEIARN
COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)c2ccccc12	ZINC000218059026	569456209	/nfs/dbraw/zinc/45/62/09/569456209.db2.gz	RNFASTIHJMKARQ-LJQANCHMSA-N	0	0	438.480	2.347	50	70	biogenic	IEIARN
CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1	ZINC000218120642	557177210	/nfs/dbraw/zinc/17/72/10/557177210.db2.gz	XXHWMOIOWIGRNO-DOTOQJQBSA-N	0	0	425.938	2.310	50	70		IEIARN
O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCCCCc1nnc2ccccn21	ZINC000218385476	557196915	/nfs/dbraw/zinc/19/69/15/557196915.db2.gz	RXOIJRJERCSEAM-IBGZPJMESA-N	0	0	448.527	2.112	50	70		IEIARN
COc1ccc(Cc2nc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)n[nH]2)cc1	ZINC000218109897	568883603	/nfs/dbraw/zinc/88/36/03/568883603.db2.gz	AKXFEXWZTTYSIS-MPGHIAIKSA-N	0	0	430.534	2.068	50	70	biogenic	IEIARN
Cc1cc(OC2CN(C(=O)CCNS(=O)(=O)c3c(C)c(C)cc(C)c3C)C2)cc(=O)o1	ZINC000217751318	569452625	/nfs/dbraw/zinc/45/26/25/569452625.db2.gz	YLJAOIVALUJXTF-UHFFFAOYSA-N	0	0	448.541	2.140	50	70		IEIARN
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCc1nnc2ccccn21	ZINC000217842260	569453993	/nfs/dbraw/zinc/45/39/93/569453993.db2.gz	VSUAXLMCVNILOP-JOCHJYFZSA-N	0	0	438.447	2.161	50	70	biogenic	IEIARN
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)cc1	ZINC000217850931	569454005	/nfs/dbraw/zinc/45/40/05/569454005.db2.gz	AOFRMVLLRGOVJP-OAHLLOKOSA-N	0	0	442.501	2.128	50	70		IEIARN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](Cc2nc(-c3cnccn3)no2)C1	ZINC000217852299	569454208	/nfs/dbraw/zinc/45/42/08/569454208.db2.gz	BRXMJZQRJSOZGA-ZDUSSCGKSA-N	0	0	433.465	2.318	50	70		IEIARN
Cn1cc(S(=O)(=O)N2CCCN(C(=O)NCc3cccc4ccccc43)CC2)cn1	ZINC000217969821	569455437	/nfs/dbraw/zinc/45/54/37/569455437.db2.gz	HGGWBJVQHFNWNM-UHFFFAOYSA-N	0	0	427.530	2.180	50	70		IEIARN
COc1ccc(N2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c4ccc(OC)cc34)C2=O)cc1	ZINC000218077818	569456213	/nfs/dbraw/zinc/45/62/13/569456213.db2.gz	VBRBXVHSCBCRFL-FQEVSTJZSA-N	0	0	436.468	2.359	50	70	biogenic	IEIARN
COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCOCC2)cc(=O)c1O	ZINC000218329680	569457025	/nfs/dbraw/zinc/45/70/25/569457025.db2.gz	GJGUAEUINHNKDO-ZDUSSCGKSA-N	0	0	427.375	2.290	50	70		IEIARN
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1	ZINC000218633487	569458950	/nfs/dbraw/zinc/45/89/50/569458950.db2.gz	LBJTVSSSDGPWCO-UHFFFAOYSA-N	0	0	427.896	2.217	50	70		IEIARN
COC(=O)CS[C@H]1CCN(C(=O)CCNS(=O)(=O)c2c(C)c(C)cc(C)c2C)C1	ZINC000217559244	569448797	/nfs/dbraw/zinc/44/87/97/569448797.db2.gz	SABGMTVDZUKXLJ-KRWDZBQOSA-N	0	0	442.603	2.096	50	70		IEIARN
Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(N4C(=O)CSC4=O)C3)cc2)c1	ZINC000217744508	569452538	/nfs/dbraw/zinc/45/25/38/569452538.db2.gz	LHKAIAAIXYVBDJ-UHFFFAOYSA-N	0	0	445.522	2.316	50	70		IEIARN
Cc1ccccc1-c1noc(C[C@@H]2CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)n1	ZINC000217829664	569453795	/nfs/dbraw/zinc/45/37/95/569453795.db2.gz	ZSBGHNJVKAOIEM-KRWDZBQOSA-N	0	0	446.573	2.498	50	70		IEIARN
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]21)NCc1nnc2ccccn21	ZINC000217842310	569454018	/nfs/dbraw/zinc/45/40/18/569454018.db2.gz	VSUAXLMCVNILOP-QFIPXVFZSA-N	0	0	438.447	2.161	50	70	biogenic	IEIARN
CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)cc1	ZINC000217850993	569454046	/nfs/dbraw/zinc/45/40/46/569454046.db2.gz	AOFRMVLLRGOVJP-HNNXBMFYSA-N	0	0	442.501	2.128	50	70		IEIARN
O=C(CCn1cnc2ccccc2c1=O)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1	ZINC000218251269	568741164	/nfs/dbraw/zinc/74/11/64/568741164.db2.gz	IECNJVOMSFZZLW-QGZVFWFLSA-N	0	0	431.452	2.462	50	70		IEIARN
COCCn1c2ccccc2nc1[C@H](C)NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O	ZINC000217931056	569455004	/nfs/dbraw/zinc/45/50/04/569455004.db2.gz	LWMWFNSARXBCGM-KXBFYZLASA-N	0	0	449.511	2.391	50	70	biogenic	IEIARN
Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3csc(-c4ccccc4)n3)CC2)cn1	ZINC000217965662	569455460	/nfs/dbraw/zinc/45/54/60/569455460.db2.gz	YALBIOAIRJRVCP-UHFFFAOYSA-N	0	0	431.543	2.080	50	70		IEIARN
O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1	ZINC000218617902	569458764	/nfs/dbraw/zinc/45/87/64/569458764.db2.gz	AJXVHSSAVJDKOC-UHFFFAOYSA-N	0	0	439.479	2.251	50	70		IEIARN
CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1	ZINC000218120569	557177236	/nfs/dbraw/zinc/17/72/36/557177236.db2.gz	XXHWMOIOWIGRNO-NVXWUHKLSA-N	0	0	425.938	2.310	50	70		IEIARN
COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(C(=O)N2CCNC2=O)cc1	ZINC000218275673	557186950	/nfs/dbraw/zinc/18/69/50/557186950.db2.gz	HCGNWNWGTWKPNT-MRXNPFEDSA-N	0	0	439.424	2.110	50	70		IEIARN