Molecule_ID,SMILES,InChI_Key
00035BE2987326C2_7C7F1C4E27D44982_6041_UN,C1(=CC2=C(C=C1)C(=O)CC2)NC3=CC=C(CSC)C=C3,UBVYDOAKNLKZGC-UHFFFAOYSA-N
00EE5665D4C49511_5AA938163AA337D5_6039_UN,O(CC2CCOC1(CCOCC1)C2)CCC3CCC(C)O3,XRFRWMDKMLEPRH-UHFFFAOYSA-N
012975F0EF7E1EFD_387ECE6B588B332C_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(=O)C3=CC(=CC=C3)[S](=O)(=O)N4CCN(CC4)C5=CC=C(C=C5)F,PPKIZPREQMMATG-UHFFFAOYSA-N
012F2B931831158D_21781B33382092D3_6039_DP,COC1=C(C=C(C=C1)C)[C@H](C)OCCC2OCCNC2,OSTKSGWZWXLPRJ-LSLKUGRBSA-N
016A955E2B7F7EE3_CB1D05765A2B7A35_6041_DP,CCN3CCC1=C(C=CC=C1NCC(C2CCNCC2)F)C3C,JNOUNVVWZHSESF-UHFFFAOYSA-N
01E45E013E525C22_55BD16877C4647DA_6039_UN,CC[C@@H](OCC1CCC(O1)C2CC2)C3=CC(=C(C=C3)F)C,UTYDWIXCHHKDGR-IIIMJFFVSA-N
030578A3C9DEA2E9_C84A55534BB65117_6026_UN,COC1=C(C=C(C=C1)C)[S](=O)(=O)NC2=C(C)C=C(C=C2[N](=O)=O)Br,SXNQUIYZHGCPCO-UHFFFAOYSA-N
043C3C192577210C_F539E0452B8CC148_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(=O)C3=CC=C(C=C3)N4C(=O)CSC4=S,SPAXTUHXBYHKMK-UHFFFAOYSA-N
04671310723EAA05_BA1CBB3B82CFDFA9_7022_UN,CN(C)CC1=CC(=CC=C1)NC2=CC3=C(C(=C2)Br)OCCCO3,CVLOCPGIUARIKK-UHFFFAOYSA-N
0484BE4FDA685AE7_77AA1B4FA05AB179_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(COC4=CC=C(N(C)[S](=O)(=O)C3=CC=CS3)C=C4)=O,JRUQLDWRCRQNND-UHFFFAOYSA-N
04E5C4810E6020D0_8AB7B6B74CB8904A_6026_UN,[S](=O)(=O)(C1=CC2=C(C=C1)[NH]C=C2)N4CC3=C(C=C(OC)C=C3)OCC4,UAELZXLCFROGOZ-UHFFFAOYSA-N
05257871CD584DEF_69588F22839E17EE_6038_DP,N(CC2=CC(=O)N1C=CC=CC1=N2)C(C3C4=C(OCCN3)C=CC=C4)=O,PLBXIBLBRWTSOD-UHFFFAOYSA-N
0618DD72D1547626_EAB068023C5BC6BD_6038_UN,N(C1=CC2=C(C=C1)[S](CC2)(=O)=O)C(=O)CC[N]3C=CC4=C3N=CC=C4,KCVWTBLNHJKWEU-UHFFFAOYSA-N
075B1565742FA72A_4E68A1072D5E31CE_6004_UN,NCC1=C(C=C(C=C1)C3=CC2=C(C=C(OC)C=C2)C=C3)[N](=O)=O,IPHFPTFMUGUIPW-UHFFFAOYSA-N
079CE06325F4B171_0EE3B7E6F8110E77_6041_UN,O=[N](=O)C1=NC=CC(=C1)NC3=CC2=C(CCCN2C)C=C3,RMAJSZUWUUWYNR-UHFFFAOYSA-N
07A93D02CF82BBCD_744ED8F85AFE2F48_6041_UN,C[Si](C)(C)C1=C(C=CC=N1)NCC2=CC=C(C=C2)C3OCCO3,FVWXCVSYSJZLGN-UHFFFAOYSA-N
08D4544E3A1C8D95_8DB8F814D0D66BD0_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(=O)CCC3=NC=C(O3)C4=C(C=CC=C4)F,PGADADPMZZAKBE-UHFFFAOYSA-N
08FBEC3A4394AB82_A5D219AD440F7E52_6029_UN,N(C1=C(C=CC=C1)CN2CCOCC2)[S](C3=CC4=C(C=C3)[NH]C=C4)(=O)=O,KYYVOQVURJVOOX-UHFFFAOYSA-N
09210122FE808FC1_9A1EF36C770AEFF6_6039_UN,O(C1CCOC(C1)C2CCOCC2)CC3=C(C(C)C)C=CC=C3,HGEOYQDMBJKXJS-UHFFFAOYSA-N
098975042E4FB135_30CC6E68B33BC443_6039_UN,CN1[C@@H](COCC1)COCC3COC2(CCOCC2)O3,HVHGHJSYADWLPF-UEWDXFNNSA-N
09B6C55728C6B3BD_DB5860ADF5CA1890_6043_UN,CN1C(=O)CCOC2=C1C=CC(=C2)N[S](=O)(=O)C3=CC4=C(N=C3)C=CC=C4,YRYDFVYGKLLLKH-UHFFFAOYSA-N
0AC1A41E53462559_210F9905C6F05F03_6038_DP,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C3(OC)CCNCC3)=O,HDGSJHIYHDKCRC-UHFFFAOYSA-N
0ACCA392AF07E0DA_9F9C87530E6E035B_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C3=C(CC)N=C(S3)N)=O,GJJPZKKEQUHWIX-UHFFFAOYSA-N
0C4DBB5F477129A5_972102658FD5A072_6038_DP,N(CC1=NC(=O)ON1)C(C2C3=C(OCCN2)C=CC=C3)=O,WMAHHZVCJFSPGX-UHFFFAOYSA-N
0CA626E76AF288B4_E71F1C22CD69968F_6041_UN,C1(=CC2=C(C=C1)[NH]C=C2C3CC3)NC4=CC(=C(C)C=C4)[N](=O)=O,NZBKHPSRQITHQL-UHFFFAOYSA-N
0CB0BEE8E25A9A30_075A62BFCC1AC2DC_6039_UN,CC2=C1OCC[C@H](C1=CC=C2)OCC3OCC4CCOC34,MAYOGMLORAWDHQ-GEABQFQJSA-N
0CC6DB0D24F46A19_7586260B55A7D20C_6026_DP,[NH]1C=CC2=C1C=C(C=C2)[S](=O)(=O)NCCN3C(COC4=C(C3)C=CC=C4)=O,FKOGGSBEEHPLPD-UHFFFAOYSA-N
0CCE60F861EE556F_CE6B9C40EF2BD884_6041_UN,C1(=CC2=C(C=C1)[NH]C=C2)NC3=C(C=CC(=C3)[N](=O)=O)F,YNXVRLVPBQIKMA-UHFFFAOYSA-N
0CF01C72F2A70BB5_B1917AC664D9684A_6043_UN,COCC1=CC(=CS1)N[S](=O)(=O)C3=C(C=C2OCCOC2=C3)Cl,AUASGZJOUKOCQJ-UHFFFAOYSA-N
0D20388F52525A1A_2E122128F9ECED4B_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C4=C3C=CC=CC3=NC5=C4CCCC5=CC6=CC=C(N(C)C)C=C6)=O,YYFZZEXYQOAVMQ-UHFFFAOYSA-N
0DD2369AD42B162E_A9038ADB8787C5FA_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(=O)C3=C(C=CC(=C3)[N](=O)=O)N5CCC(CC4=CC=CC=C4)CC5,IJLCWJOFEDDWFC-UHFFFAOYSA-N
0E7C815336E641F9_7073C786A23D936D_6039_UN,O(CC2CCOC1(CCOCC1)C2)CCN3C(C)COCC3,CKBYFWAULQEODL-UHFFFAOYSA-N
0ED6C4FF102C99FE_C511438B5393E44C_6039_UN,O(C1CCOC(C1)C2CCOC2)CCC3OCCC3C,FRJWXNJELYDQRQ-UHFFFAOYSA-N
0ED8F5EA0F40A4F2_A706024563FB7F5F_6039_DP,O(CC2CCC1COCCC1C2)C[C@@H]3CNCC(O3)(C)C,MARUAXWKMIFJJO-AUSYRVNMSA-N
0F5B4C86D47BB99E_34048A0F20E890D2_6039_UN,O(CC2CCOC1(CCCC1)C2)CC3OCCN(C)C3,PUDBXIIWCYVNLZ-UHFFFAOYSA-N
0FBE5A6A712056E2_FAFD9A703936C0BE_6026_UN,[S](=O)(=O)(C1=CC(=CC(=C1)Br)Br)NC2=CC3=C(C=C2)SC4=NCCN34,FSYLPWJEFJVKSM-UHFFFAOYSA-N
11F9435EEDBEB716_95807275FD268AED_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(=O)C3=CC(=CC=C3)N[S](=O)(=O)C4=CC(=C(C=C4)Cl)Cl,UBPGGWXNJBYPMJ-UHFFFAOYSA-N
1214FEC5739DCD5F_EBD08A818DF917A4_6034_UN,CN4CCC1=C(C3=C(N1CC2CCCNC2)C=CC(=C3)Cl)C4,WVAGBUBYWDWWNJ-UHFFFAOYSA-N
127716D16BE95B2C_50A90C5178E2C719_6041_DP,FC2=C(C=C1OCC(C1=C2)=O)NC3=CC=CC4=C3CNCC4,ZYUAXPOTSNGREA-UHFFFAOYSA-N
12D8E0CA69C3C07A_E110E8C9AA1A4658_6039_DP,COC1=C(C=C(C=C1)C)[C@H](C)OCC3OCC2(CNC2)C3,YSAIQCXBIHKWNP-LSLKUGRBSA-N
12F33409867A69E0_8482299972CFEFC2_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(=O)CC3=CC=C(C=C3)[S](=O)(=O)N4CCCCC4,YPURWNKUVJVUTQ-UHFFFAOYSA-N
139B0612B87E97D4_D4DCB663E1E2530E_6039_UN,CC(C)CC1COCCC1OCC2OCC3CCOC23,QHOZUTYXLNNTOZ-UHFFFAOYSA-N
14AD07F2AC443053_0D9F8022EE405FC9_6039_DP,N2CCC(OCCC1OCCC1C)C(C2)C3CCOC3,UDHZUDJBXNUFEW-UHFFFAOYSA-N
1597866ACE0C4BE7_170AD70AD210C83D_6041_UN,C1(=CC2=C(C=C1)[NH]C=C2C3CC3)NCC4=C(N(C)C)C=CC=C4,LDTICOXVCXENOL-UHFFFAOYSA-N
15CC0E69D50A8211_A2BF50B31A304336_6026_UN,COC1=C(C=CC(=C1)[S](=O)(=O)NC3=CC2=C(C=C(N(C)C)C=C2)C=C3)Br,UMVHLWSQGOMMSN-UHFFFAOYSA-N
1627234C5A9DF3DA_A0AEF3EBED141B91_6039_UN,O(CC2CCOC1(CCOCC1)C2)CCC3COCCO3,OMWAZKZEMCJTQF-UHFFFAOYSA-N
16BDFB8245455CE4_D2598C09B2180B52_6034_UN,C1OCCN(C1)C3=CC2=C(C=CC=C2)N3C4=C(N)NC(NC4=O)=O,CGHONWADHSQJAL-UHFFFAOYSA-N
18410C2879D32FEA_C06A8C438CAA2877_6038_DP,N(CC2=CC1=C(C=CC=C1)O2)C(C4ON=C(C3CNC3)C4)=O,RXPFBVZYTNJXHT-UHFFFAOYSA-N
18681853DCE9F6C6_27551AB5BFDBA78A_6041_DP,CC(C)SC1=CC=C(C=C1)NCC(C2CCNCC2)F,GHJYUHVJNOKIPB-UHFFFAOYSA-N
188208B36C3C0E42_B31440723C4D72F9_6039_UN,O(CC2CCOC1(CCOCC1)C2)CCC3OCCC3C,IBIXITCLOZYXOV-UHFFFAOYSA-N
188232BDFAD5DAE2_C6F19760CD40A3B6_6039_DP,CC[C@H](OCC2OCC1(CNC1)C2)C3=CC(=C(C=C3)C)F,BCLPYZVKIZJOOP-WMCAAGNKSA-N
18A240B3EEFBC61C_A0E19142B37F35CC_6038_UN,N(C1=CC2=C(C=C1)[S](CC2)(=O)=O)C(=O)C3=CC4=C(C=C3)[NH]C(=N4)C5CC5,AHNBQKLBGHFAHE-UHFFFAOYSA-N
18B5BA73AC40614D_E9C0565C12442F8B_6026_UN,CN1C(=O)OC2=C1C=CC(=C2)[S](=O)(=O)NC4=C3CCOC3=CC=C4,NPHPGWFIYTUOSG-UHFFFAOYSA-N
18DBD1363498E348_7D7B05250A9B6CD3_7019_DP,N4CCC1=C(C=CC=C1C=CC2=CC3=C(C=C2)OC(=O)O3)C4,BFYCLMWMYGQPRU-UHFFFAOYSA-N
1A00E007A5A90BE4_5A8656D2B1A18305_6041_DP,OC(=O)C1=C(C(=CC(=C1)NCC2CCNC23CCC3)F)F,CWYASHOFLLQHRM-UHFFFAOYSA-N
1A122526780F4D6B_9B438E2EFF7C51A6_6041_UN,COCC1=C(C=CC(=C1)[N](=O)=O)NCC2=CC(=C3C(=C2)C=CC=C3)OC,XVSAJAIKNZASJJ-UHFFFAOYSA-N
1A52CB0C8FCFAEAF_09C4C6769F0CE4C5_6041_UN,CC1=CC2=C(C=C1)C=CC=C2NC3=CC4=C(C=C3)[S](CCC4)(=O)=O,ZAFQAYQWKXWWPU-UHFFFAOYSA-N
1A92F2CCFA5ED22D_7C2D2149631A2AE8_6039_DP,COC1=C(C=C(C=C1)C)C(C)OCC2OCCC23CNC3,SYVUPQLOVLFURL-UHFFFAOYSA-N
1C78C7588292AE0D_6805F4155D49BCEE_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C3=CC(=C(C=C3)C)[S](N(CC)C4=CC=CC=C4)(=O)=O)=O,WVOCYNXLZZJTMM-UHFFFAOYSA-N
1C809A80104D21CA_D4C4FE9AD4990D84_6039_UN,O(C1CCOC(C1)C2CCOCC2)CCC3CCCC(C)C3,VMTYVKACZVPIND-UHFFFAOYSA-N
1CDF847FE4937F6E_14E4333213B9CBD3_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C3=CC=CC(=C3)[S](N(C)C5=C(C)N(C)N(C4=CC=CC=C4)C5=O)(=O)=O)=O,RMBXZQLWVDVEIK-UHFFFAOYSA-N
1CF1883CBB4DF13E_1232FC7350B8ABAF_6006_UN,NCCC1=C(C=C(C=C1)C3=CC2=C(C=C(OC)C=C2)C=C3)[N](=O)=O,KPFFHCVXRFOBTA-UHFFFAOYSA-N
1D52DBF192C74488_1A72295FF46389EB_6039_DP,O(C1=CC=C(C=C1)[S](=O)(=O)F)CC3=CC2=C(C=C[NH]2)C=C3,WDXLPUVLJJHBDE-UHFFFAOYSA-N
1F1BA638901C499C_357F9567282A5BC4_6041_UN,CC1=CC(=C(C=C1)[N](=O)=O)NCC3=CC2=C(C=C(OC)C=C2)C=C3,CMYAEGQRABNBTN-UHFFFAOYSA-N
1F9B2219FAB0F0D0_DCAAB008ABB6420E_6041_UN,C1(=CC2=C(C=C1)[NH]C=C2C3CC3)NC4=C(N(C)C)C=CC=C4,PHTJONAOVYYDQL-UHFFFAOYSA-N
1FAC3CED7357DD08_CD4B8E3C56AF9AE1_6041_UN,COCC1=C(C=CC(=C1)[N](=O)=O)NCC3=CC2=C(C=C(OC)C=C2)C=C3,XRVGHVVYZSNMIX-UHFFFAOYSA-N
1FE8AE2A9D7A9F13_3D73061E4F0B1FBA_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C3=CC=C(C)O3)=O,XNTFMNLHWXLUBW-UHFFFAOYSA-N
204C345DB51A038A_796EE427323CF563_6039_UN,O(C1=CC(=CC(=C1)F)F)CC2=CC(=C(N(C)C)C=C2)C,CBSWUBZADWLTTR-UHFFFAOYSA-N
2107AED0DBDBBEF5_93BC73C0BF4EE8EC_7022_UN,C1(=CC=C(C=C1)C2=C(C=CC=C2)F)O[C@@H]3COC[C@H]3N(C)C,JTDQCEHWHSUXLS-QZTJIDSGSA-N
2126D18230438F40_BF9055E39F02AC56_6041_DP,OC(=O)C1=C(C(=CC(=C1)NCC2CCNC23CC3)F)F,HYWIJGKRFKTQGD-UHFFFAOYSA-N
216D8630F2239611_F91302C494612F78_6004_UN,C1(=CC(=NC=C1)N2CCC[S]2(=O)=O)C3=C(C=C(OC)C=C3)OC,PZTUEHJZKFBQOB-UHFFFAOYSA-N
21ADC165806DB26E_79A5AC37C2A1E2EC_6006_UN,CCCNC1=C(C=CC=C1C3=CC2=C(C=C(OC)C=C2)C=C3)[N](=O)=O,PRGHVZHTOAHLSE-UHFFFAOYSA-N
225602DC45CD37FA_E1DB0440E35DB3CD_6038_DP,N(CC1=CC2=C(C=C1)C=CC=N2)C(C3COC=CN3)=O,XIVKJCOQVBFNIV-UHFFFAOYSA-N
228B6C046579A6FF_316FD70602638FDF_6035_UN,O(CC1=CCNCC1)C2=CC4=C(C=C2)NC3=C(C=CC=C3)C4=O,HCYFDNHSMUVHEE-UHFFFAOYSA-N
23B66EF9A7423A0D_08951F7461EDD85C_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(CN4C(C3=C(N=C[N]3CCOC)N(C4=O)CC5=CC=CC=C5)=O)=O,JAPKJKWEUWUVRF-UHFFFAOYSA-N
24D987A9D1AB6C25_2F4EA8EF0778EDA0_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(CSC3=NN=N[N]3C4=C(OCC)C=CC=C4)=O,VDGLOFAEGXUREK-UHFFFAOYSA-N
24DCADB21792EEE5_828307C92C453F4A_6041_DP,CON(C)C(=O)C1=CSC(=N1)NC3=CC2=C(OCCNC2)C=C3,NROVNYGTMGTMBW-UHFFFAOYSA-N
251E9B0D95B6500F_B899781D837FBDB2_6041_UN,C1(=CC2=C(C=C1)C(=C)CC2)NC3=C(C=CC(=C3)[N](=O)=O)F,KDVXMUHASPMETM-UHFFFAOYSA-N
27683D660D3E1C4C_CC27DAC4C929F572_6039_UN,O(C1CCOC(C1)C2CCOC2)CCC3CCCOC3,ZZOXZHZBKCKKHM-UHFFFAOYSA-N
2794B369E50F8691_D7DFEACE605029D1_6039_DP,O(C1=CC=C(C=C1)[S](=O)(=O)F)CC3=CC2=C(CCNC2)C=C3,NAXXDDNMHIRIEC-UHFFFAOYSA-N
282D36CB24EA52E8_EA4CE1E771E9A1D1_6041_UN,COCC[N]1C=CC2=C1C=C(C=C2)NC3=CC=C(C=C3)[N](=O)=O,VIEXMXJNSOLRHU-UHFFFAOYSA-N
285AB6B3DDD4D79D_D7FB0995E8777324_7019_UN,CCC1=C(C=C(C=C1)[N](=O)=O)C=CC3=C(OC)C=C2C=CC=CC2=C3,AJFYFAMVKBNXKF-UHFFFAOYSA-N
28D728DD8998E254_85C67EFB6144A459_6026_UN,CC1=C(C(=CC(=C1)[S](=O)(=O)NC2=CN=C(C=C2)C#C)[N](=O)=O)F,SAZXPUFIASIUCW-UHFFFAOYSA-N
28F535824F4BEBF6_BB1DB95ECCF8FF1E_6006_UN,O=[N](=O)C2=C1OCCC1=CC(=C2)C4=CC3=C(C=C(OC)C=C3)C=C4,QYSSGRZOTXOIFS-UHFFFAOYSA-N
290958A3C125478A_F40F6971BB4BBEDE_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(=O)C3(CCN(CC3)[S](=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5,VIECOAZCQHWPSQ-UHFFFAOYSA-N
2976A4823DB561C2_25203B4C001561BB_6043_UN,CC1=C(C=C([N](=C1)=O)N[S](=O)(=O)C2=C(C=CC(=C2)F)O)[N](=O)=O,QGIZWNJLYHKITK-UHFFFAOYSA-N
2981F08DA8313DD8_DAFC607AA1F2052A_6041_UN,O=[N](=O)C1=C[NH]C2=C1C=C(C=C2)NC3=CC4=C(C=C3)CC[S]4(=O)=O,RZJRHVYHVLGPCG-UHFFFAOYSA-N
29A73B866FCE24BF_328B5A6405E2D55B_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C4=CN(C3=CC(=C(C=C3C4=O)F)N5CCN(C(C)=O)CC5)C6CC6)=O,PPYGEYFAAVHZAH-UHFFFAOYSA-N
2A09E4A7E651BC75_58430250967B39A6_6038_UN,N(CC1=CC(=CC=C1)C2=N[NH]C=C2)C(C(C)OC3=CC=C(C=C3)C)=O,JYTWSUPMQANQKW-UHFFFAOYSA-N
2BF4708CFF340DE1_877A3ECD41B5D7B7_6041_UN,C1(=CC2=C(C=C1)[NH]C=C2C3CC3)NC4=CC(=CC(=C4)F)[N](=O)=O,SWDRZWGTXFYQLE-UHFFFAOYSA-N
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