Datasets:
T-NOVA
/
HIGH_21

Dataset card Data Studio Files
xet
 Community
1
product_name
stringlengths
43
43
product_smiles
stringlengths
23
76
heavy_atoms
int64
21
21
r1_hashisy
stringlengths
18
18
"317C7524D98075BE_20E2823236F2A5B6_6008_UN"
"CC2=C1N=CC(=CC1=CC=C2)C=CC3=CC=C([N](=O)=O)O3"
21
"4C0DBCD914C243CB"
"31AA5407AD6C3993_CEC68A2BA3184BBA_6008_UN"
"CC2=C1N=CC(=CC1=CC=C2)C3=CC(=C(C)NC3=O)C#N"
21
"4C0DBCD914C243CB"
"2C82BA9A0DFA6838_7F661AEC932A56CD_6008_UN"
"CC2=C1N=CC(=CC1=CC=C2)C=CC3=C(C=C(C)C=C3)C"
21
"4C0DBCD914C243CB"
"62A3F9E36A13CA3F_C13162A159044315_6008_UN"
"CC2=C1N=CC(=CC1=CC=C2)C3=CC(=CNC3=O)C(O)=O"
21
"4C0DBCD914C243CB"
"AD5E5DB41E7F74D8_F7E102C4699E1FB3_6008_UN"
"CC2=C1N=CC(=CC1=CC=C2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"4C0DBCD914C243CB"
"6BE2778B1F17C9C9_CAB39B0D8D3AA10F_6008_UN"
"CC2=C1N=CC(=CC1=CC=C2)C3=CCC(C(C)(C)C)CC3"
21
"4C0DBCD914C243CB"
"EE808CBBAEBFDEE0_3C99C5802F3A526E_6008_UN"
"C1(=C(C=CC=C1)OCC2CC2)C=CC3=CC=C([N](=O)=O)O3"
21
"5076FB6B0D0AB413"
"6CD4AEAB32432FD4_D2BDCD99BAD0BC62_6008_UN"
"C1(=C(C=CC=C1)OCC2CC2)C3=CC(=C(C)NC3=O)C#N"
21
"5076FB6B0D0AB413"
"B08B7F3F8563E4BE_631D5D5E8AE2A115_6008_UN"
"C1(=C(C=CC=C1)OCC2CC2)C=CC3=C(C=C(C)C=C3)C"
21
"5076FB6B0D0AB413"
"01712235DAF79AC5_DD4A251340CCB4CD_6008_UN"
"C1(=C(C=CC=C1)OCC2CC2)C3=CC(=CNC3=O)C(O)=O"
21
"5076FB6B0D0AB413"
"81937F75AD4A4841_EB9A45767056E86B_6008_UN"
"C1(=C(C=CC=C1)OCC2CC2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"5076FB6B0D0AB413"
"FAEB91159DA6F7F9_D6C8DCBF94F256D7_6008_UN"
"C1(=C(C=CC=C1)OCC2CC2)C3=CCC(C(C)(C)C)CC3"
21
"5076FB6B0D0AB413"
"66A06C8851039D56_3FE0BD6C131C5C96_6008_UN"
"C2(=C1C=CC=CC1=CC=C2Cl)C=CC3=CC=C([N](=O)=O)O3"
21
"530F8387312CBAEB"
"56266797C8AF0730_D1C4B57586F6B29A_6008_UN"
"C2(=C1C=CC=CC1=CC=C2Cl)C3=CC(=C(C)NC3=O)C#N"
21
"530F8387312CBAEB"
"2974188A58A0311B_606425B2B6C4AFED_6008_UN"
"C2(=C1C=CC=CC1=CC=C2Cl)C=CC3=C(C=C(C)C=C3)C"
21
"530F8387312CBAEB"
"F4648240773EFB79_DE335DFF7CEABA35_6008_UN"
"C2(=C1C=CC=CC1=CC=C2Cl)C3=CC(=CNC3=O)C(O)=O"
21
"530F8387312CBAEB"
"BA219D94947EBD70_E8E33D9A4C70E693_6008_UN"
"C2(=C1C=CC=CC1=CC=C2Cl)C3=CCN([S](Cl)(=O)=O)CC3"
21
"530F8387312CBAEB"
"B10A70C9EBABAB81_D5B1A453A8D4582F_6008_UN"
"C2(=C1C=CC=CC1=CC=C2Cl)C3=CCC(C(C)(C)C)CC3"
21
"530F8387312CBAEB"
"FCF24DE46DEC583D_31F3A4F1E22E50CF_6008_UN"
"CC=CCOC1=CC=C(C=C1)C=CC2=CC=C([N](=O)=O)O2"
21
"5D1C9A1AC01EB6B2"
"48B350C1C95A69FA_DFD7ACE877C4BEC3_6008_UN"
"CC=CCOC1=CC=C(C=C1)C2=CC(=C(C)NC2=O)C#N"
21
"5D1C9A1AC01EB6B2"
"361521D49840C36C_6E773C2F47F6A3B4_6008_UN"
"CC=CCOC1=CC=C(C=C1)C=CC2=C(C=C(C)C=C2)C"
21
"5D1C9A1AC01EB6B2"
"608EEF2679181242_D02044628DD8B66C_6008_UN"
"CC=CCOC1=CC=C(C=C1)C2=CC(=CNC2=O)C(O)=O"
21
"5D1C9A1AC01EB6B2"
"C12760C00B96341F_E6F02407BD42EACA_6008_UN"
"CC=CCOC1=CC=C(C=C1)C2=CCN([S](Cl)(=O)=O)CC2"
21
"5D1C9A1AC01EB6B2"
"6E81B4E953F6F7E5_DBA2BDCE59E65476_6008_UN"
"CC=CCOC1=CC=C(C=C1)C2=CCC(C(C)(C)C)CC2"
21
"5D1C9A1AC01EB6B2"
"96D693185961ECC5_31559640956667EA_6008_UN"
"CC(C)COC1=NC=C(C=C1)C=CC2=CC=C([N](=O)=O)O2"
21
"5DBAA8ABB7568197"
"D4F240917A762965_DF719E59008C89E6_6008_UN"
"CC(C)COC1=NC=C(C=C1)C2=CC(=C(C)NC2=O)C#N"
21
"5DBAA8ABB7568197"
"0EA4C575789EC0C8_6ED10E9E30BE9491_6008_UN"
"CC(C)COC1=NC=C(C=C1)C=CC2=C(C=C(C)C=C2)C"
21
"5DBAA8ABB7568197"
"24A4316A278820B4_D08676D3FA908149_6008_UN"
"CC(C)COC1=NC=C(C=C1)C2=CC(=CNC2=O)C(O)=O"
21
"5DBAA8ABB7568197"
"39D2500ADC51011B_E65616B6CA0ADDEF_6008_UN"
"CC(C)COC1=NC=C(C=C1)C2=CCN([S](Cl)(=O)=O)CC2"
21
"5DBAA8ABB7568197"
"255A8D1E4C35773A_DB048F7F2EAE6353_6008_UN"
"CC(C)COC1=NC=C(C=C1)C2=CCC(C(C)(C)C)CC2"
21
"5DBAA8ABB7568197"
"DFF05267E128C31D_2055798CC6AE692F_1171_UN"
"CSCC1=NC(=C(C)S1)C2=C(C(=C(C)[NH]2)C(OCC)=O)C"
21
"60B734979A2C9FF1"
"895841A223C72403_4B6BFC751D1D9A9A_1171_UN"
"CSCC1=NC(=C(C)S1)C2=CC=C(NC(C(C)C)=O)C=C2"
21
"60B734979A2C9FF1"
"36D696771CA4D1A2_062D78DDD0E9785F_1171_UN"
"CSCC1=NC(=C(C)S1)C2=CC=C(OC(C(C)Cl)=O)C=C2"
21
"60B734979A2C9FF1"
"6EFC710C32AC7191_6C9972D8ECC14640_1171_UN"
"CSCC1=NC(=C(C)S1)C2=CC=C(NC(CCC)=O)C=C2"
21
"60B734979A2C9FF1"
"AEAA146CC7BFCFD7_AE83FE5D161FA64B_1171_UN"
"CSCC1=NC(=C(C)S1)C2=CC=C(CCCCCC)C=C2"
21
"60B734979A2C9FF1"
"76080139130AD620_FAEADE24A3228301_1171_UN"
"CSCC1=NC(=C(C)S1)C2=C(C=C(C(C)C)C=C2)C(C)C"
21
"60B734979A2C9FF1"
"AF1C25083B2B65D1_0FDAB96A51B786C8_6008_UN"
"C1(=CC2=C(C=C1)OC(F)(F)O2)C=CC3=CC=C([N](=O)=O)O3"
21
"63358781738760B5"
"36EBAE37478B1C64_E1FEB173C45D68C4_6008_UN"
"C1(=CC2=C(C=C1)OC(F)(F)O2)C3=CC(=C(C)NC3=O)C#N"
21
"63358781738760B5"
"9F6E718AD872B356_505E21B4F46F75B3_6008_UN"
"C1(=CC2=C(C=C1)OC(F)(F)O2)C=CC3=C(C=C(C)C=C3)C"
21
"63358781738760B5"
"DCD9D1417A01547C_EE0959F93E41606B_6008_UN"
"C1(=CC2=C(C=C1)OC(F)(F)O2)C3=CC(=CNC3=O)C(O)=O"
21
"63358781738760B5"
"F01768CEDD6FECC0_D8D9399C0EDB3CCD_6008_UN"
"C1(=CC2=C(C=C1)OC(F)(F)O2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"63358781738760B5"
"0496D01AD775995B_E58BA055EA7F8271_6008_UN"
"C1(=CC2=C(C=C1)OC(F)(F)O2)C3=CCC(C(C)(C)C)CC3"
21
"63358781738760B5"
"BD75F005A540DF9B_0F8E2DBED5F0563D_6008_UN"
"C1(=CC2=C(C=C1)C=C(O)C=C2)C=CC3=CC=C([N](=O)=O)O3"
21
"63611355F7C0B040"
"6C6132A1D8226BF1_E1AA25A7401AB831_6008_UN"
"C1(=CC2=C(C=C1)C=C(O)C=C2)C3=CC(=C(C)NC3=O)C#N"
21
"63611355F7C0B040"
"9F992DA2165F2F3C_500AB5607028A546_6008_UN"
"C1(=CC2=C(C=C1)C=C(O)C=C2)C=CC3=C(C=C(C)C=C3)C"
21
"63611355F7C0B040"
"E67A244443E9CEFF_EE5DCD2DBA06B09E_6008_UN"
"C1(=CC2=C(C=C1)C=C(O)C=C2)C3=CC(=CNC3=O)C(O)=O"
21
"63611355F7C0B040"
"D174AB1AA4AA4930_D88DAD488A9CEC38_6008_UN"
"C1(=CC2=C(C=C1)C=C(O)C=C2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"63611355F7C0B040"
"3133437FF1BCEBF8_E5DF34816E385284_6008_UN"
"C1(=CC2=C(C=C1)C=C(O)C=C2)C3=CCC(C(C)(C)C)CC3"
21
"63611355F7C0B040"
"8688E991D0A2FF60_0F62F796AF277167_6008_UN"
"COC2=C1OC(=CC1=CC=C2)C=CC3=CC=C([N](=O)=O)O3"
21
"638DC97D8D17971A"
"F6308DA55EC2DF84_E146FF8F3ACD9F6B_6008_UN"
"COC2=C1OC(=CC1=CC=C2)C3=CC(=C(C)NC3=O)C#N"
21
"638DC97D8D17971A"
"9FEF0721E72A679F_50E66F480AFF821C_6008_UN"
"COC2=C1OC(=CC1=CC=C2)C=CC3=C(C=C(C)C=C3)C"
21
"638DC97D8D17971A"
"1D6FB57795C3EE1C_EEB11705C0D197C4_6008_UN"
"COC2=C1OC(=CC1=CC=C2)C3=CC(=CNC3=O)C(O)=O"
21
"638DC97D8D17971A"
"26A90BB5F2ED42A8_D8617760F04BCB62_6008_UN"
"COC2=C1OC(=CC1=CC=C2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"638DC97D8D17971A"
"61F1FCDD2E1992D3_E533EEA914EF75DE_6008_UN"
"COC2=C1OC(=CC1=CC=C2)C3=CCC(C(C)(C)C)CC3"
21
"638DC97D8D17971A"
"3163DCB9EE5D1082_0B6802E531B352CE_6005_UN"
"OC(=O)C1=CC(=CC(=C1)C2=C(C)C(=CC=C2)Br)C(F)(F)F"
21
"65266596D125C23B"
"BD7571FFB04B44A9_F8CF207343C561A4_6005_UN"
"OC(=O)C1=CC(=CC(=C1)C2=C(C=CC=C2F)Br)C(F)(F)F"
21
"65266596D125C23B"
"D60EB297123EBE84_5C0003C0D540DD57_6005_UN"
"OC(=O)C1=CC(=CC(=C1)C2=CC=C(C=C2)CBr)C(F)(F)F"
21
"65266596D125C23B"
"54F40D2985464A9A_990F23956A5C7BF0_6005_UN"
"OC(=O)C1=CC(=CC(=C1)C2=C(N=CC(=C2)Br)F)C(F)(F)F"
21
"65266596D125C23B"
"94279C9D76A0F2B0_01379E683D647A21_6005_UN"
"OC(=O)C1=CC(=CC(=C1)C2=C(C=CC(=C2)Br)F)C(F)(F)F"
21
"65266596D125C23B"
"F6AB65B9C423E7F6_84DA7BFD6805937E_6005_UN"
"OC(=O)C1=CC(=CC(=C1)C2=CC=CC(=C2Br)C)C(F)(F)F"
21
"65266596D125C23B"
"D26E69754EA4F8CE_0A114FE8AFA9F0B8_6008_UN"
"C1(=C(C=CC=C1)C2=NN=N[NH]2)C=CC3=CC=C([N](=O)=O)O3"
21
"66FE71038D9916C5"
"1CC3489E27087492_E43547F13A431EB4_6008_UN"
"C1(=C(C=CC=C1)C2=NN=N[NH]2)C3=CC(=C(C)NC3=O)C#N"
21
"66FE71038D9916C5"
"25AD60577238D4DA_5595D7360A7103C3_6008_UN"
"C1(=C(C=CC=C1)C2=NN=N[NH]2)C=CC3=C(C=C(C)C=C3)C"
21
"66FE71038D9916C5"
"1D27039C475796B4_EBC2AF7BC05F161B_6008_UN"
"C1(=C(C=CC=C1)C2=NN=N[NH]2)C3=CC(=CNC3=O)C(O)=O"
21
"66FE71038D9916C5"
"33CE66062077CA65_DD12CF1EF0C54ABD_6008_UN"
"C1(=C(C=CC=C1)C2=NN=N[NH]2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"66FE71038D9916C5"
"6C2007221F6639CD_E04056D71461F401_6008_UN"
"C1(=C(C=CC=C1)C2=NN=N[NH]2)C3=CCC(C(C)(C)C)CC3"
21
"66FE71038D9916C5"
"0CC077B907D9E94D_05FC8087FCF54AFB_6008_UN"
"C1(=CC=C(C=C1)OCC2CC2)C=CC3=CC=C([N](=O)=O)O3"
21
"6913BE6CDEC5AC86"
"F90EF68F026A5771_EBD8889E691FA4F7_6008_UN"
"C1(=CC=C(C=C1)OCC2CC2)C3=CC(=C(C)NC3=O)C#N"
21
"6913BE6CDEC5AC86"
"914098D287A2F503_5A781859592DB980_6008_UN"
"C1(=CC=C(C=C1)OCC2CC2)C=CC3=C(C=C(C)C=C3)C"
21
"6913BE6CDEC5AC86"
"ADCB1BA99FEA8908_E42F60149303AC58_6008_UN"
"C1(=CC=C(C=C1)OCC2CC2)C3=CC(=CNC3=O)C(O)=O"
21
"6913BE6CDEC5AC86"
"642AFE84AC0EBF8F_D2FF0071A399F0FE_6008_UN"
"C1(=CC=C(C=C1)OCC2CC2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"6913BE6CDEC5AC86"
"BE767BFCA6EDA319_EFAD99B8473D4E42_6008_UN"
"C1(=CC=C(C=C1)OCC2CC2)C3=CCC(C(C)(C)C)CC3"
21
"6913BE6CDEC5AC86"
"418AE603C3F52677_057642ACB5FC9438_6008_UN"
"C1(=CC2=C(C=C1)NC(=O)CC2)C=CC3=CC=C([N](=O)=O)O3"
21
"69997C4797CC7245"
"51C1ED1F48F8C150_EB524AB520167A34_6008_UN"
"C1(=CC2=C(C=C1)NC(=O)CC2)C3=CC(=C(C)NC3=O)C#N"
21
"69997C4797CC7245"
"436730CE95E1508C_5AF2DA7210246743_6008_UN"
"C1(=CC2=C(C=C1)NC(=O)CC2)C=CC3=C(C=C(C)C=C3)C"
21
"69997C4797CC7245"
"370E06B450FE38B9_E4A5A23FDA0A729B_6008_UN"
"C1(=CC2=C(C=C1)NC(=O)CC2)C3=CC(=CNC3=O)C(O)=O"
21
"69997C4797CC7245"
"4F38D35066624895_D275C25AEA902E3D_6008_UN"
"C1(=CC2=C(C=C1)NC(=O)CC2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"69997C4797CC7245"
"2086F33BBEEC4CDD_EF275B930E349081_6008_UN"
"C1(=CC2=C(C=C1)NC(=O)CC2)C3=CCC(C(C)(C)C)CC3"
21
"69997C4797CC7245"
"686A35C03F55C50D_01D88D5B1F48A463_6008_UN"
"COCCOC1=CC=C(C=C1)C=CC2=CC=C([N](=O)=O)O2"
21
"6D37B3B03D78421E"
"68ABE9063F13F008_EFFC85428AA24A6F_6008_UN"
"COCCOC1=CC=C(C=C1)C2=CC(=C(C)NC2=O)C#N"
21
"6D37B3B03D78421E"
"7309022A1E3229C9_5E5C1585BA905718_6008_UN"
"COCCOC1=CC=C(C=C1)C=CC2=C(C=C(C)C=C2)C"
21
"6D37B3B03D78421E"
"960080B03DDB4A75_E00B6DC870BE42C0_6008_UN"
"COCCOC1=CC=C(C=C1)C2=CC(=CNC2=O)C(O)=O"
21
"6D37B3B03D78421E"
"D36AE761C5367ACC_D6DB0DAD40241E66_6008_UN"
"COCCOC1=CC=C(C=C1)C2=CCN([S](Cl)(=O)=O)CC2"
21
"6D37B3B03D78421E"
"8D748589D1081118_EB899464A480A0DA_6008_UN"
"COCCOC1=CC=C(C=C1)C2=CCC(C(C)(C)C)CC2"
21
"6D37B3B03D78421E"
"2A584242D01CA546_185F0C10C10A4A76_6008_UN"
"CCOC1=CC(=C(C=C1)C=CC2=CC=C([N](=O)=O)O2)CC"
21
"74B032FBE33AAC0B"
"800F5B279A961974_F67B040954E0A47A_6008_UN"
"CCOC1=CC(=C(C=C1)C2=CC(=C(C)NC2=O)C#N)CC"
21
"74B032FBE33AAC0B"
"BE11A64559DB1920_47DB94CE64D2B90D_6008_UN"
"CCOC1=CC(=C(C=C1)C=CC2=C(C=C(C)C=C2)C)CC"
21
"74B032FBE33AAC0B"
"9152F61D7960F95E_F98CEC83AEFCACD5_6008_UN"
"CCOC1=CC(=C(C=C1)C2=CC(=CNC2=O)C(O)=O)CC"
21
"74B032FBE33AAC0B"
"CD84D0B6B74E74E8_CF5C8CE69E66F073_6008_UN"
"CCOC1=CC(=C(C=C1)C2=CCN([S](Cl)(=O)=O)CC2)CC"
21
"74B032FBE33AAC0B"
"B4F854F3165489B1_F20E152F7AC24ECF_6008_UN"
"CCOC1=CC(=C(C=C1)C2=CCC(C(C)(C)C)CC2)CC"
21
"74B032FBE33AAC0B"
"98B57EE0F042C9FA_183C3A7E7731F7A6_6008_UN"
"C2(=C1OCCCOC1=CC=C2)C=CC3=CC=C([N](=O)=O)O3"
21
"74D30495550111DB"
"733F8190CF336B0C_F6183267E2DB19AA_6008_UN"
"C2(=C1OCCCOC1=CC=C2)C3=CC(=C(C)NC3=O)C#N"
21
"74D30495550111DB"
"6F82712CD6264A83_47B8A2A0D2E904DD_6008_UN"
"C2(=C1OCCCOC1=CC=C2)C=CC3=C(C=C(C)C=C3)C"
21
"74D30495550111DB"
"3DF2E36341354889_F9EFDAED18C71105_6008_UN"
"C2(=C1OCCCOC1=CC=C2)C3=CC(=CNC3=O)C(O)=O"
21
"74D30495550111DB"
"C33487779DF0F021_CF3FBA88285D4DA3_6008_UN"
"C2(=C1OCCCOC1=CC=C2)C3=CCN([S](Cl)(=O)=O)CC3"
21
"74D30495550111DB"
"FF4C0BBCA67A821D_F26D2341CCF9F31F_6008_UN"
"C2(=C1OCCCOC1=CC=C2)C3=CCC(C(C)(C)C)CC3"
21
"74D30495550111DB"
"02EF622934870EDC_ABD647AAB9F041EF_1039_UN"
"CCC2=C(C(=O)OC)C(=C(C1=CC=CO1)N2)C3=CC=CO3"
21
"77091196F2698D09"
"B54E3B728061A2FE_4620FBBB1790D4B4_1039_UN"
"CCC2=C(C(=O)OC)C=C(C1=CC=C(C=C1)C(F)(F)F)N2"
21
"77091196F2698D09"
"7A1831C60BBEFE26_F64CC42316DCFEB7_1039_UN"
"CCC2=C(C(=O)OC)C(=C(C1=CC=CS1)N2)C3=CC=CS3"
21
"77091196F2698D09"
"AB477C7C94B07B88_081B12E1F0464B9D_1039_UN"
"CCC2=C(C(=O)OC)C=C(CC1=CC(=C(C=C1)O)OC)N2"
21
"77091196F2698D09"