product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"F21E41E798AA3428_06AFA23A3D2E1F9C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(C(C)C)C(C)C)C" | 21 | "82BCC4E1E17351EF" |
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"5287F266EC658672_7825856D3EBED236_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(CNCCC2)F)C" | 21 | "82BCC4E1E17351EF" |
"FB35C6412BD3905C_2EC4656944E29C54_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2N(C)C(OC2)=O)C" | 21 | "82BCC4E1E17351EF" |
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"8B7999ADB67BCA71_D584AB6AD13086EA_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2(N)CCCC2)C" | 21 | "82BCC4E1E17351EF" |
"6D260A118D928F25_F8CC29E4688F20D8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC=NC(=C2)Cl)C" | 21 | "82BCC4E1E17351EF" |
"2C8F62DA48495A3E_C94A0DBD8E5F2F60_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCOC(C)(C)CN)C" | 21 | "82BCC4E1E17351EF" |
"05BA60F60941E4FB_B926DA779C7EF105_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC3(C)CC2CC2C3)C" | 21 | "82BCC4E1E17351EF" |
"400BD06A8F39351E_82CB3541081E8143_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=N[N](C)C=C2Br)C" | 21 | "82BCC4E1E17351EF" |
"6B1041974FB5B82D_9CD2DCF9B58C39F5_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(N=N[N]2C)Br)C" | 21 | "82BCC4E1E17351EF" |
"F614A7A9B8AB0357_C5802BB922C17D3D_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(N)C2CCCC2)C" | 21 | "82BCC4E1E17351EF" |
"FB5DA8DDD3474B7E_E0224F3096F01144_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C[N](C)N=C2Cl)C" | 21 | "82BCC4E1E17351EF" |
"DF329937C607FA2E_B8FA08C219B2DE4C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC(N)C(F)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"D9672E5A5142C598_C8A30A5C3EF6663D_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(OC)(C)C2CC2)C" | 21 | "82BCC4E1E17351EF" |
"41A48734482BEF7C_47F1E5C8A7EA2495_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC[N]2N=C(N=C2)Br)C" | 21 | "82BCC4E1E17351EF" |
"58349E9292B4CB40_A47BBDD023E293CB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=NC=C(N=C2)Br)C" | 21 | "82BCC4E1E17351EF" |
"4F03DFDF4E0503DE_F93300507F753515_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC=C(C=C2)Br)C" | 21 | "82BCC4E1E17351EF" |
"92AC6104E3E1EC69_C1DF50362CE547AE_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC#C[Si](C)(C)C)C" | 21 | "82BCC4E1E17351EF" |
"B4A7F034B98FFEF3_CC6C3E2B496ED62F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CCOC2=O)C" | 21 | "82BCC4E1E17351EF" |
"86A418B6E83063B6_2B0F2BD5EDF490CC_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCN(C)C2CCC2)C" | 21 | "82BCC4E1E17351EF" |
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"F131A049D44635CC_1A8279A5478BE077_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)N=CC=C2)C" | 21 | "82BCC4E1E17351EF" |
"630E62C17DE57194_7780EF4578FB883F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C(=NS2)Cl)Cl)C" | 21 | "82BCC4E1E17351EF" |
"9F59F4471B7B809F_74D0891C8DCC8BA6_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CCOCC2)C" | 21 | "82BCC4E1E17351EF" |
"4108982D75C63331_67009B25669A0D4F_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CCCNC2)C" | 21 | "82BCC4E1E17351EF" |
"139017BA8D4E25CF_272DE59EF1474AFA_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C[N](CC)N=C2)C" | 21 | "82BCC4E1E17351EF" |
"940388F65A8F65EF_3F0FB826DEED28F8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C=N[N]2C)Cl)C" | 21 | "82BCC4E1E17351EF" |
"36C901DDD1C2902A_831BADAC48C6EBBB_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C=N[N]2C)Br)C" | 21 | "82BCC4E1E17351EF" |
"AFDD207FAA32BCEB_C97BAE5446EC985B_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(SN=C2C)C)C" | 21 | "82BCC4E1E17351EF" |
"E1FDD0A19B3149C8_5DA0826765D86C19_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=N[N](C)C=C2Cl)C" | 21 | "82BCC4E1E17351EF" |
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"65FC71D125249D2E_E26E5F8BEBC7D489_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=CC(=NO2)Br)C" | 21 | "82BCC4E1E17351EF" |
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"88A62108EB57C218_499B10F9E2B35583_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[CH]3C[C]2(C[CH2]C2)C3)C" | 21 | "82BCC4E1E17351EF" |
"9A1ED8F5EFD9EF2D_A073119D931FE302_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCCCCC#C)C" | 21 | "82BCC4E1E17351EF" |
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"ED9AC17B748F8348_38077F627B1BEBA6_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC(C)(C)CN)C" | 21 | "82BCC4E1E17351EF" |
"FF4BA040434A18CA_642B05F796483EF7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CC(=CC=C2)Br)C" | 21 | "82BCC4E1E17351EF" |
"D36991A076514281_F8B694A4DF352E80_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCCC(F)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"4215B427393F8DA2_FAC8E8D4D4A27CF4_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C)C=CC=C2)C" | 21 | "82BCC4E1E17351EF" |
"02F6D4FA81E0AAA0_967EE191A0BCC565_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCC(F)(F)C2)C" | 21 | "82BCC4E1E17351EF" |
"A50C92B5414236E1_B102BD1F9C7C82A7_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(C)COCCN2)C" | 21 | "82BCC4E1E17351EF" |
"8D63CF259065D5EA_B4A7F88E4518C0CE_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2NCC(C)(C)C2)C" | 21 | "82BCC4E1E17351EF" |
"7D18D12F1BBAA87C_3A50007C2AD938FC_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCNC(C)C#N)C" | 21 | "82BCC4E1E17351EF" |
"D08DAC49D05C1BCA_7421309E905A899F_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CC(OCC)C2)C" | 21 | "82BCC4E1E17351EF" |
"48BF650323F2C50C_4A84E612BC394509_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OC[C@@H]2C[C@H]2C(F)(F)F)C" | 21 | "82BCC4E1E17351EF" |
"EB75E8BB90BAF476_3E270567D57C906A_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CN(C)C(O2)=O)C" | 21 | "82BCC4E1E17351EF" |
"95A1293257365A80_AE07B2550A987A76_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=N[N](CC)N=C2)C" | 21 | "82BCC4E1E17351EF" |
"C55AC0AEF675D592_8DFD56A753A910AC_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2NC(=O)NC2=O)C" | 21 | "82BCC4E1E17351EF" |
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"9D6606264DEBE663_02A7FB11CC409592_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2(COC)CCC2)C" | 21 | "82BCC4E1E17351EF" |
"EE4CE66ACE46F401_5071AE0F3A8A8D59_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCOCCCOC)C" | 21 | "82BCC4E1E17351EF" |
"EB92CF3920A22B65_C215F14B066CC5C0_6031_DP" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCC2CCCN2)C" | 21 | "82BCC4E1E17351EF" |
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"DD2E0B16FB4529AB_02EEEB68979689FD_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=CN=C(CC)S2)C" | 21 | "82BCC4E1E17351EF" |
"E8EC214BFCB34BA5_BAB1FB684ED570DE_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=C[N](C)N=C2)C" | 21 | "82BCC4E1E17351EF" |
"F9D85B286EBBC547_EDE071919283ECE8_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2=C(C=CC=C2)Br)C" | 21 | "82BCC4E1E17351EF" |
"5B35BB2FB4D7F2FE_37B8852BE4B311A6_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2=CN=CC=C2)C" | 21 | "82BCC4E1E17351EF" |
"452998338F04921D_376A5045E3724736_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCNC(NCC)=O)C" | 21 | "82BCC4E1E17351EF" |
"4CA1DB03B16FD1E8_77D76B6B73E1C17C_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CCNCC2)C" | 21 | "82BCC4E1E17351EF" |
"A49EBEA9A1D7911A_2BA1290D9DD22D8B_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCC2CC(F)(F)C2)C" | 21 | "82BCC4E1E17351EF" |
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"86A87B00F4FCCBDC_B7E18B0BEFEB0125_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC2CCCNC2C)C" | 21 | "82BCC4E1E17351EF" |
"C197BE420B74F1E6_F59C3F4738991E7E_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCC(OC)CC(C)C)C" | 21 | "82BCC4E1E17351EF" |
"75AE80CB72CB69D1_8098929ADB44CB08_6031_UN" | "CC(C)CC1=NC(=C(S1)C(=O)OCCCCCC(C)C)C" | 21 | "82BCC4E1E17351EF" |
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