product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"4D68CEFECAF0066F_EFB19FFDAEFF397F_6006_UN" | "CN(C1CC1)C3=C2C=CC=CC2=NC(=N3)C4=CC=NC=C4" | 21 | "A4500823C75A886E" |
"A9C0DE73C6B2C7FE_680D12E9D7362902_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)Cl)CCl)OC2=CC=C(C=C2)C#N" | 21 | "A4DD7EC934678A0E" |
"A9E06994C3019C9F_572DE8E196AE9423_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)Cl)CCl)OC2=CC=CC=C2[N+]#[C-]" | 21 | "A4DD7EC934678A0E" |
"0792BFB5BA28C767_507A1D93F7E3A981_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)Cl)CCl)OC2=CC=CC=C2C#N" | 21 | "A4DD7EC934678A0E" |
"FF9CA98A20A22901_B8FABFF7691D80FD_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)Cl)CCl)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "A4DD7EC934678A0E" |
"0631CA16AF6B58F4_36C13A15D6305783_6003_UN" | "CC(=O)C1=C(C(=CC(=C1)Cl)CCl)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "A4DD7EC934678A0E" |
"A77644DD7B4DA907_EBC20584E3211B7E_6006_UN" | "FC(F)(F)C(=O)NC1=CC(=C(C=C1)C#N)C2=CC=N[N]2C" | 21 | "A51CB10615150888" |
"C3D2842D2AA9CCA1_19D5BB98552CA767_6006_UN" | "FC(F)(F)C(=O)NC1=CC(=C(C=C1)C#N)C2=C[N](C)N=C2" | 21 | "A51CB10615150888" |
"D856C5129928A4B9_DF0381DC73C18128_6006_UN" | "FC(F)(F)C(=O)NC1=CC(=C(C=C1)C#N)C2=CN=CN=C2" | 21 | "A51CB10615150888" |
"195D854A48BB5C7A_A0D025ED78CCEEED_6006_UN" | "FC(F)(F)C(=O)NC1=CC(=C(C=C1)C#N)C2=CC=CC=C2" | 21 | "A51CB10615150888" |
"2492F204D0AF2113_EEFD26D87CB0B999_6006_UN" | "FC(F)(F)C(=O)NC1=CC(=C(C=C1)C#N)C2=CC=NC=C2" | 21 | "A51CB10615150888" |
"266099EE40F70B27_69CE329C54AB2807_6003_UN" | "NC(=O)C1=C(C(=CC=C1)[N](=O)=O)OC2=CC=C(C=C2)C#N" | 21 | "A51E5EBCB7FA8B0B" |
"9F0C38431BCBBD5C_56EEC89415339526_6003_UN" | "NC(=O)C1=C(C(=CC=C1)[N](=O)=O)OC2=CC=CC=C2[N+]#[C-]" | 21 | "A51E5EBCB7FA8B0B" |
"6ED471B1C9E2C622_51B93DE6747EA884_6003_UN" | "NC(=O)C1=C(C(=CC=C1)[N](=O)=O)OC2=CC=CC=C2C#N" | 21 | "A51E5EBCB7FA8B0B" |
"E1279790FBAB4204_B9399F82EA8081F8_6003_UN" | "NC(=O)C1=C(C(=CC=C1)[N](=O)=O)OC2=CC=C(C=C2)[N+]#[C-]" | 21 | "A51E5EBCB7FA8B0B" |
"29DF3FD91952C194_37021A6055AD5686_6003_UN" | "NC(=O)C1=C(C(=CC=C1)[N](=O)=O)OC2=CC=CC(=C2)[N+]#[C-]" | 21 | "A51E5EBCB7FA8B0B" |
"65957D4389A82CBD_699EE3E9EA56356F_6003_UN" | "O(C1=CC(=CC=C1)C2=NC=CC=C2)C3=CC=C(C=C3)C#N" | 21 | "A54E8FC909079663" |
"13CA3F1FECEB1661_56BE19E1ABCE884E_6003_UN" | "O(C1=CC(=CC=C1)C2=NC=CC=C2)C3=CC=CC=C3[N+]#[C-]" | 21 | "A54E8FC909079663" |
"A787C642C8DF658C_51E9EC93CA83B5EC_6003_UN" | "O(C1=CC(=CC=C1)C2=NC=CC=C2)C3=CC=CC=C3C#N" | 21 | "A54E8FC909079663" |
"4546CE20BABE4E0D_B9694EF7547D9C90_6003_UN" | "O(C1=CC(=CC=C1)C2=NC=CC=C2)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "A54E8FC909079663" |
"453A10598F7087CD_3752CB15EB504BEE_6003_UN" | "O(C1=CC(=CC=C1)C2=NC=CC=C2)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "A54E8FC909079663" |
"887222FBADE293C1_EB18EA37A07EBCB4_6006_DP" | "CN(CC1CCNCC1)C2=NC(=CN=C2)C3=CC=N[N]3C" | 21 | "A5C65EB5564AAF42" |
"C4058F3DA2EE91EE_190F542B167300AD_6006_DP" | "CN(CC1CCNCC1)C2=NC(=CN=C2)C3=C[N](C)N=C3" | 21 | "A5C65EB5564AAF42" |
"930493B67C5F06E2_DFD96E6F309E26E2_6006_DP" | "CN(CC1CCNCC1)C2=NC(=CN=C2)C3=CN=CN=C3" | 21 | "A5C65EB5564AAF42" |
"AE4660E13B041291_A00ACA5E3B934927_6006_DP" | "CN(CC1CCNCC1)C2=NC(=CN=C2)C3=CC=CC=C3" | 21 | "A5C65EB5564AAF42" |
"EBA0FACE21373C76_EE27C96B3FEF1E53_6006_DP" | "CN(CC1CCNCC1)C2=NC(=CN=C2)C3=CC=NC=C3" | 21 | "A5C65EB5564AAF42" |
"70F51C06BE2E2272_6AC508E2DD51D373_6003_UN" | "O(C(CCCC=C)CCCC(=O)O)C1=CC=C(C=C1)C#N" | 21 | "A61564C23E00707F" |
"F88B244432ACC3C2_55E5F2EA9CC96E52_6003_UN" | "O(C(CCCC=C)CCCC(=O)O)C1=CC=CC=C1[N+]#[C-]" | 21 | "A61564C23E00707F" |
"D485A97EB7320D1B_52B20798FD8453F0_6003_UN" | "O(C(CCCC=C)CCCC(=O)O)C1=CC=CC=C1C#N" | 21 | "A61564C23E00707F" |
"BED5DF2905287FEE_BA32A5FC637A7A8C_6003_UN" | "O(C(CCCC=C)CCCC(=O)O)C1=CC=C(C=C1)[N+]#[C-]" | 21 | "A61564C23E00707F" |
"6F62D31A354EAFE6_3409201EDC57ADF2_6003_UN" | "O(C(CCCC=C)CCCC(=O)O)C1=CC=CC(=C1)[N+]#[C-]" | 21 | "A61564C23E00707F" |
"0FEFDDB37C85931D_6AA74959C5C1CBEC_6003_UN" | "O(CC1=CC(=C(C=C1)OC(F)F)F)C2=CC=C(C=C2)C#N" | 21 | "A6772579269068E0" |
"5295ADB57D0A2D12_5587B351845976CD_6003_UN" | "O(CC1=CC(=C(C=C1)OC(F)F)F)C2=CC=CC=C2[N+]#[C-]" | 21 | "A6772579269068E0" |
"B1CEAEB8315D6C9A_52D04623E5144B6F_6003_UN" | "O(CC1=CC(=C(C=C1)OC(F)F)F)C2=CC=CC=C2C#N" | 21 | "A6772579269068E0" |
"960442CD958A752A_BA50E4477BEA6213_6003_UN" | "O(CC1=CC(=C(C=C1)OC(F)F)F)C2=CC=C(C=C2)[N+]#[C-]" | 21 | "A6772579269068E0" |
"4AF9A3AA6EF64196_346B61A5C4C7B56D_6003_UN" | "O(CC1=CC(=C(C=C1)OC(F)F)F)C2=CC=CC(=C2)[N+]#[C-]" | 21 | "A6772579269068E0" |
"DBC0216B8BF544FA_E87CAF13DE883967_6006_UN" | "CCOC(=O)C1=C(C2=C(N=N1)C=CC=C2)C3=CC=N[N]3C" | 21 | "A6A21B9128BC2A91" |
"49CC06F8B6B01AB4_1A6B110F6885857E_6006_UN" | "CCOC(=O)C1=C(C2=C(N=N1)C=CC=C2)C3=C[N](C)N=C3" | 21 | "A6A21B9128BC2A91" |
"50288EF717074BA3_DCBD2B4B4E68A331_6006_UN" | "CCOC(=O)C1=C(C2=C(N=N1)C=CC=C2)C3=CN=CN=C3" | 21 | "A6A21B9128BC2A91" |
"8EF9D21C62B3F67C_A36E8F7A4565CCF4_6006_UN" | "CCOC(=O)C1=C(C2=C(N=N1)C=CC=C2)C3=CC=CC=C3" | 21 | "A6A21B9128BC2A91" |
"24872C044E49FFC2_ED438C4F41199B80_6006_UN" | "CCOC(=O)C1=C(C2=C(N=N1)C=CC=C2)C3=CC=NC=C3" | 21 | "A6A21B9128BC2A91" |
"1851A6037C521E42_6B80274738324158_6003_UN" | "CC(C)(C2CCC(OC1=CC=C(C=C1)C#N)CC2)C(=O)O" | 21 | "A7504B67DB63E254" |
"10C7AED38E5AECEF_54A0DD4F79AAFC79_6003_UN" | "CC(C)(C2CCC(OC1=CC=CC=C1[N+]#[C-])CC2)C(=O)O" | 21 | "A7504B67DB63E254" |
"D7180DDE0AB687AD_53F7283D18E7C1DB_6003_UN" | "CC(C)(C2CCC(OC1=CC=CC=C1C#N)CC2)C(=O)O" | 21 | "A7504B67DB63E254" |
"6EFBC9FDA206A6CD_BB778A598619E8A7_6003_UN" | "CC(C)(C2CCC(OC1=CC=C(C=C1)[N+]#[C-])CC2)C(=O)O" | 21 | "A7504B67DB63E254" |
"C608BA45DD3651B2_354C0FBB39343FD9_6003_UN" | "CC(C)(C2CCC(OC1=CC=CC(=C1)[N+]#[C-])CC2)C(=O)O" | 21 | "A7504B67DB63E254" |
"3BD60B965CF4FB33_6B1014254F0C07E7_6003_UN" | "O(C1=CC=C(C=C1)C=C(C#N)C#N)C2=CC=C(C=C2)C#N" | 21 | "A7C07805AC5DA4EB" |
"E0E0248FFE61CB54_5430EE2D0E94BAC6_6003_UN" | "O(C1=CC=C(C=C1)C=C(C#N)C#N)C2=CC=CC=C2[N+]#[C-]" | 21 | "A7C07805AC5DA4EB" |
"1D89375D6D3D80BB_53671B5F6FD98764_6003_UN" | "O(C1=CC=C(C=C1)C=C(C#N)C#N)C2=CC=CC=C2C#N" | 21 | "A7C07805AC5DA4EB" |
"119DB83F410D7F6E_BBE7B93BF127AE18_6003_UN" | "O(C1=CC=C(C=C1)C=C(C#N)C#N)C2=CC=C(C=C2)[N+]#[C-]" | 21 | "A7C07805AC5DA4EB" |
"DF73DAA8E5096203_35DC3CD94E0A7966_6003_UN" | "O(C1=CC=C(C=C1)C=C(C#N)C#N)C2=CC=CC(=C2)[N+]#[C-]" | 21 | "A7C07805AC5DA4EB" |
"70D9CBD27E2B9AF4_E69CFFA1BE1809AB_6006_UN" | "SC1=NN=C(O1)C2=C(C3=C(S2)C=CC=C3)C4=CC=N[N]4C" | 21 | "A8424B23482C1A5D" |
"596563BA0061BAEF_148B41BD0815B5B2_6006_UN" | "SC1=NN=C(O1)C2=C(C3=C(S2)C=CC=C3)C4=C[N](C)N=C4" | 21 | "A8424B23482C1A5D" |
"5D3A70410E246506_D25D7BF92EF893FD_6006_UN" | "SC1=NN=C(O1)C2=C(C3=C(S2)C=CC=C3)C4=CN=CN=C4" | 21 | "A8424B23482C1A5D" |
"310818B3FB851643_AD8EDFC825F5FC38_6006_UN" | "SC1=NN=C(O1)C2=C(C3=C(S2)C=CC=C3)C4=CC=CC=C4" | 21 | "A8424B23482C1A5D" |
"6D4DAF16F8F10E8A_E3A3DCFD2189AB4C_6006_UN" | "SC1=NN=C(O1)C2=C(C3=C(S2)C=CC=C3)C4=CC=NC=C4" | 21 | "A8424B23482C1A5D" |
"0697A456019CD896_E7BBE6DB4E05E2BD_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=CN=C3)C4=CC=N[N]4C" | 21 | "A9655259B831F14B" |
"4049034307051594_15AC58C7F8085EA4_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=CN=C3)C4=C[N](C)N=C4" | 21 | "A9655259B831F14B" |
"1B96CA79BCDA320B_D37A6283DEE578EB_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=CN=C3)C4=CN=CN=C4" | 21 | "A9655259B831F14B" |
"B0FE07E4C45231DD_ACA9C6B2D5E8172E_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=CN=C3)C4=CC=CC=C4" | 21 | "A9655259B831F14B" |
"8C1E1E6774D51EEF_E284C587D194405A_6006_DP" | "N1CC[C@@H]2CN(CC[C@H]12)C3=NC(=CN=C3)C4=CC=NC=C4" | 21 | "A9655259B831F14B" |
"D1D44FEFC9058215_6564B94DD140C7E6_6003_UN" | "O(CC1=C(C=CC(=C1)Cl)OC(F)F)C2=CC=C(C=C2)C#N" | 21 | "A9B4D56D321164EA" |
"DA090F0B39AC3F6D_5A44434590D87AC7_6003_UN" | "O(CC1=C(C=CC(=C1)Cl)OC(F)F)C2=CC=CC=C2[N+]#[C-]" | 21 | "A9B4D56D321164EA" |
"9C61E92BE1CB2BDD_5D13B637F1954765_6003_UN" | "O(CC1=C(C=CC(=C1)Cl)OC(F)F)C2=CC=CC=C2C#N" | 21 | "A9B4D56D321164EA" |
"62A40CA4D6FB893A_B59314536F6B6E19_6003_UN" | "O(CC1=C(C=CC(=C1)Cl)OC(F)F)C2=CC=C(C=C2)[N+]#[C-]" | 21 | "A9B4D56D321164EA" |
"F51C3D0132B8EC6A_3BA891B1D046B967_6003_UN" | "O(CC1=C(C=CC(=C1)Cl)OC(F)F)C2=CC=CC(=C2)[N+]#[C-]" | 21 | "A9B4D56D321164EA" |
"C38942881F50A5B1_66FA3F5071A6798D_6003_UN" | "CC(C)C(OC1=CC=C(C=C1)C#N)C2=C(C=CC=C2Cl)Cl" | 21 | "AA2A537092F7DA81" |
"3858E4B249ED7FBF_59DAC558303EC4AC_6003_UN" | "CC(C)C(OC1=CC=CC=C1[N+]#[C-])C2=C(C=CC=C2Cl)Cl" | 21 | "AA2A537092F7DA81" |
"666966D4A462612C_5E8D302A5173F90E_6003_UN" | "CC(C)C(OC1=CC=CC=C1C#N)C2=C(C=CC=C2Cl)Cl" | 21 | "AA2A537092F7DA81" |
"BFC129AAA1256A96_B60D924ECF8DD072_6003_UN" | "CC(C)C(OC1=CC=C(C=C1)[N+]#[C-])C2=C(C=CC=C2Cl)Cl" | 21 | "AA2A537092F7DA81" |
"7D8531B8D0561CAD_383617AC70A0070C_6003_UN" | "CC(C)C(OC1=CC=CC(=C1)[N+]#[C-])C2=C(C=CC=C2Cl)Cl" | 21 | "AA2A537092F7DA81" |
"1AFE9BE363FCDF56_E45637B7F212838C_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CC=N[N]2C)C3=CC=CC=C3" | 21 | "AA8883350426907A" |
"695D2A55B963339E_164189AB441F3F95_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=C[N](C)N=C2)C3=CC=CC=C3" | 21 | "AA8883350426907A" |
"43C6BFB490FBB7AF_D097B3EF62F219DA_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CN=CN=C2)C3=CC=CC=C3" | 21 | "AA8883350426907A" |
"BA44199F1677A617_AF4417DE69FF761F_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3" | 21 | "AA8883350426907A" |
"0E647CF076850776_E16914EB6D83216B_6006_UN" | "OC(=O)C1=CC(=NC(=C1)C2=CC=NC=C2)C3=CC=CC=C3" | 21 | "AA8883350426907A" |
"9F7C0629EEA1CEE7_E4579EFBF311F4C0_6006_UN" | "CCCN3C(=NC1=C(C=CC(=C1)C2=CC=N[N]2C)C3=O)S" | 21 | "AA892A790525E736" |
"FA99A5C57532E517_164020E7451C48D9_6006_UN" | "CCCN3C(=NC1=C(C=CC(=C1)C2=C[N](C)N=C2)C3=O)S" | 21 | "AA892A790525E736" |
"AEDD0315A45826C3_D0961AA363F16E96_6006_UN" | "CCCN3C(=NC1=C(C=CC(=C1)C2=CN=CN=C2)C3=O)S" | 21 | "AA892A790525E736" |
"563E71C6C3F6C664_AF45BE9268FC0153_6006_UN" | "CCCN3C(=NC1=C(C=CC(=C1)C2=CC=CC=C2)C3=O)S" | 21 | "AA892A790525E736" |
"8C50F86065F3E48F_E168BDA76C805627_6006_UN" | "CCCN3C(=NC1=C(C=CC(=C1)C2=CC=NC=C2)C3=O)S" | 21 | "AA892A790525E736" |
"3A9EB8858E0C0B31_66425EB494C9FC64_6003_UN" | "O(CC1C[S](=O)(=O)C2=C1C=CC=C2)C3=CC=C(C=C3)C#N" | 21 | "AA92329477985F68" |
"E7B052A02B80F69B_5962A4BCD5514145_6003_UN" | "O(CC1C[S](=O)(=O)C2=C1C=CC=C2)C3=CC=CC=C3[N+]#[C-]" | 21 | "AA92329477985F68" |
"D7E42110731A0269_5E3551CEB41C7CE7_6003_UN" | "O(CC1C[S](=O)(=O)C2=C1C=CC=C2)C3=CC=CC=C3C#N" | 21 | "AA92329477985F68" |
"6CD03ECF0EBC1EDF_B6B5F3AA2AE2559B_6003_UN" | "O(CC1C[S](=O)(=O)C2=C1C=CC=C2)C3=CC=C(C=C3)[N+]#[C-]" | 21 | "AA92329477985F68" |
"F657FD7CF0C891D5_388E764895CF82E5_6003_UN" | "O(CC1C[S](=O)(=O)C2=C1C=CC=C2)C3=CC=CC(=C3)[N+]#[C-]" | 21 | "AA92329477985F68" |
"C6D5A0A5B79B2FC9_E4775DAB9EFA307C_6006_DP" | "N4CCCC1(CN(C1)C2=NC(=NC=C2)C3=CC=N[N]3C)C4" | 21 | "AAA9E92968CE238A" |
"8AA508808B5C74DD_1660E3B728F78C65_6006_DP" | "N4CCCC1(CN(C1)C2=NC(=NC=C2)C3=C[N](C)N=C3)C4" | 21 | "AAA9E92968CE238A" |
"3AB89320D7BCE98A_D0B6D9F30E1AAA2A_6006_DP" | "N4CCCC1(CN(C1)C2=NC(=NC=C2)C3=CN=CN=C3)C4" | 21 | "AAA9E92968CE238A" |
"5BA11C196F1D80E7_AF657DC20517C5EF_6006_DP" | "N4CCCC1(CN(C1)C2=NC(=NC=C2)C3=CC=CC=C3)C4" | 21 | "AAA9E92968CE238A" |
"53AF6A1D1C1E1704_E1487EF7016B929B_6006_DP" | "N4CCCC1(CN(C1)C2=NC(=NC=C2)C3=CC=NC=C3)C4" | 21 | "AAA9E92968CE238A" |
"431105444E846B55_E5C2FD40D836314A_6006_UN" | "CCC(C)(C)NC(=O)C1=C(C=C(C=C1)N)C2=CC=N[N]2C" | 21 | "AB1C49C22E0222BC" |
"3F8D1D9EE5682D35_17D5435C6E3B8D53_6006_UN" | "CCC(C)(C)NC(=O)C1=C(C=C(C=C1)N)C2=C[N](C)N=C2" | 21 | "AB1C49C22E0222BC" |
"FF8838EF13DDC259_D103791848D6AB1C_6006_UN" | "CCC(C)(C)NC(=O)C1=C(C=C(C=C1)N)C2=CN=CN=C2" | 21 | "AB1C49C22E0222BC" |
"D789303A702FFBB7_AED0DD2943DBC4D9_6006_UN" | "CCC(C)(C)NC(=O)C1=C(C=C(C=C1)N)C2=CC=CC=C2" | 21 | "AB1C49C22E0222BC" |
"0529E87DB5B87BD1_E0FDDE1C47A793AD_6006_UN" | "CCC(C)(C)NC(=O)C1=C(C=C(C=C1)N)C2=CC=NC=C2" | 21 | "AB1C49C22E0222BC" |
"E3757CD194789152_E5A7A9E72181724C_6006_UN" | "C1(=C(C=C2C(=N1)C3(CCC2)CCC3)C#N)C4=CC=N[N]4C" | 21 | "AB791D65D7B561BA" |
"380AA7DA139EB18D_17B017FB978CCE55_6006_UN" | "C1(=C(C=C2C(=N1)C3(CCC2)CCC3)C#N)C4=C[N](C)N=C4" | 21 | "AB791D65D7B561BA" |
"E546E74DC632BAC5_D1662DBFB161E81A_6006_UN" | "C1(=C(C=C2C(=N1)C3(CCC2)CCC3)C#N)C4=CN=CN=C4" | 21 | "AB791D65D7B561BA" |
"2E76ACAB5D153ECF_AEB5898EBA6C87DF_6006_UN" | "C1(=C(C=C2C(=N1)C3(CCC2)CCC3)C#N)C4=CC=CC=C4" | 21 | "AB791D65D7B561BA" |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.