smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC(C)C1=C(SN=N1)C(=O)OC[C@H](C)NCC(C)C2=CC=CC=C2 | C949DD3072E43817_5986501DEF738590_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCCC(C)NC2=NC=C(C=C2)Br | 4E699DD1C3765E5D_5B88C94C8A05A89B_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=NC=C(N)C=C2 | E0D622425B35222D_678F2472A7886F78_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OC(C)=C2C(=NC(=C2C)C)C | B777970335A1A941_1955144EE45B501F_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=CC(=C2)Cl)Cl)[N](=O)=O | 9E301F11C0E7BD09_D1EED1A2829B768A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)C(N)C2CC2 | 382353806278449A_4A29EA96141C10B6_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CNC(N=C2)=O | 54C1CB10CF7CEF87_70B30EC8C4AC93C5_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N(C)C)N=CC=C2 | AFD40A7D873FCB29_CD0B6D836BD96340_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C | 2FFF8F93EAC12383_51F58B42B1708D67_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCCSC2 | 4796CB1320CEB500_4BE130A7135DAF55_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CC(=CS2)Br | 7FB986D14C9C9A1F_27B6D9FDBBEB3C5A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=C(C=C2)Br)C | 1CFA9B404AB6E67C_1DCF3A950AA60042_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C([S](C)(=O)=O)C=C2 | 00544EA2BA643F07_028E95CFF97D5877_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(OC)N=C(C=C2C)C | F5DFD1397232D164_F39BA29288D0BA29_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)=CC2=CC(=CC=C2)C(F)(F)F | A2727F84716D7873_61FE83D10A1DEAB1_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=CC(=C2)SC3CCN(C)C3=O | EC1D7C06F6DE3121_A87127C22D6485E4_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCOC2=C(C=C([S](C)(=O)=O)C=C2)N | 760BED4536E37808_3037E2F2F33D4C43_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C=C([S](C)(=O)=O)C=C2)N | 3CE8D76909FBC320_95F87B1E0A6820C6_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C)CC2CC2C3 | DF609F85AEE3C2F0_32746DC62A10B7B4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCC(C)(C)C | C0B4D6CDA06E0D31_E78A45ED71DD24A9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=CO2 | FB6FF48C3CDF128D_5A45C9821613582E_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCOCC=C | 635DA9F3AA03F915_A616DBD8FF3971E0_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2CC2(C)C | DDF75ADA4A8ECE9C_A4BA1EE8BD743A9C_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC(OCC)=O)N | 73D5E11E1C991A98_94EFEE74D14779D1_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CSC(=N2)C3=CC(=CC=C3)[N](=O)=O | 6973220FE7164F3A_78CA519DDBE043B5_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCCCNC3=N[N]2C(=CN=C2C=C3)I | 4A014CB7831D23BB_AC566D9C56C7612C_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C)N=CC=N2 | 1EC81714E8D236E9_A5CC11AB11C46B9F_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C2)C3=C(C=CC=C3)Cl | 95409C5327359963_B89357CEAC98E5F7_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)CC#C | 20FB93466B307B03_8586F456EF8E7911_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(OCC)=O)CCC2 | 3F53E9976AA92C2F_DDA6D6F7FECF6776_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(CCC)O2)C | 3BD246D7BB968644_0BDE772A0CCAE57E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CN(CC)CC)(C)C | 1FE2B80E9EE705DE_9C6D14DE22036E6B_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=N[N](C)C=C2Br | ABD0A23815A5FE74_099982F0BE70C7F2_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=N[N]2C)Br | A27FE69D0E24401E_17806B4803E27F44_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCC2(F)F | 19958E43CC4DA0F8_18E34C912088BBF2_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC(N)C2CCCC2 | F003EE3560509E90_4ED29C0894AF3B8C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCCCC2CC2 | 78116BA1D9526E6B_6837A77C18337534_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2CNCCC2(F)F | 97A61ACF9821229A_6F5BC5A205101AD3_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCCC#CBr | C59A5C03FDDBA68C_D115DA26D94AED86_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC=C2)OC(C)C | 52C5B001E8D68E22_F7A09C21383BB5E7_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2Cl | F1E916B5B2BE5F93_6B70F881209E57F5_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(C)C(=C2N)[N](=O)=O | 3E5F2F1C783A27C0_C8A44920C0BC05C4_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCCC(N)C(F)(F)F | D1ABBB4AC3895D48_33A8BF73AFDC98FD_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=CC(=C2)Br)Cl | B046E4D4ADDFE602_0544FB7609005996_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC3(CC2=CC=CC=C2)CCCNC3 | 3986E05971E6B104_902F42C3B44D9322_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NC(=C2)Br)C | F4725EA39837C147_A366583446641481_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)(C)C2CC2 | 708AAC1F2C11C5B8_43F1BDED8898208C_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(COC)S2 | 7F8EAF7A0B56E1AE_BF87E83CA9D942BC_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CCNC2)C3=CC=CC=C3 | 75E57D996037EBC9_59EB25D73BB8725A_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CN=C(N(C)C)[N]2C | 862CA7D3BE552EBA_55F25787246FE092_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(NC)CCC2 | 65B67B80B90ED891_8891779C313293F3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OC[C@H](NCC)C | 707B23C18CE7AAF9_47381B6DBD93D95F_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OC[CH]=[C]=[CH2] | 47530599C9196A79_9A2609A6CDD5DA35_6031_UN | 15 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](C)N=C2C(F)F | 1B04F2595D79771F_80623F24674029C9_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(Br)CC2 | 23103354AB08220F_3241FA01770944D9_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NN=C(C(C)C)[NH]2 | EE397C3C2E9D37E9_2B62344B7F8B5BEE_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC[N]2N=C(N=C2)Br | 87E4174CD36867BE_CCA3527911846224_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCOC2=C(C(C)N)C=CC(=C2)Br | 20802B00487017F6_B74752EE93A25C31_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](COCC)N | 10F0DDA2C6DD54C5_886EDEF0FBBAA4F3_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCCCCCCCCCCN | EAE6604C49EB4131_22235AAC6430C462_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)S | B8E3528DC90D73D1_33CB37C2975F5E64_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC(F)(F)Cl | 293635BAFCA9BC0D_074478FB89DB1A11_6031_UN | 16 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(N=C2)Br | DC12854B6CBDC48C_2F290A61958CD57A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC3=C2[N](CCNC2)N=N3 | 6883986EE4771752_3FD4613AABBA3F7E_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2(C(C(C)C)N)CCC2 | FC493746C159BF99_9A0FFC520F58C50D_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC)C(C)C | FE04401CC7BECAF2_12D7F95F545A5968_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=NO2)C(C)=O | 94E47C1FB7F286B8_EED1A035FC46149A_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(OC(C)C)C2=CC=CC=C2 | 60531C5391508D6B_0E2C4D816156FA31_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)Br | EF082416F7C963EB_7261B7E1C91B73A4_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC(=CS2)C(OCC)=O | 1287236BE2F5070F_0BF11A8B011FE105_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCCC#C[Si](C)(C)C | 0D5A7A94F82A6A7F_4A8DE7879A8B011F_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2CCOC2=O | 3E6EB2E05852ACE3_473E899AFF00909E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)(C)CC=C | 84ECF9B417958DE2_2B5BFADB4DB4BDD9_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=CC(=CC=C2)F | B1EFF06F7A6BA307_0EABEC7C7D93A358_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC(C)[N](=O)=O | 2A084E3A46E1386F_C92F18CB0B0E6D03_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(CC(OCC)=O)C=CC=C2 | B3C6178CA6DB1DF7_CD1C69413B34421B_6031_UN | 25 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(COC)C=C2 | CB00D09DDD3F3044_786B8079C2756F9C_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCCN(C)C2CCC2 | AF42408E76223B46_A05D9C645B9AD67D_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C[N](N=N2)C3CCCNC3 | 4C19132E06077409_9043815E8968941E_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC(CNCC2=CC=CC=C2)C3CCC3 | B127185AFAC968AA_5EFAF6C590E9B360_6031_UN | 26 |
CC(C)C1=C(SN=N1)C(=O)OCC2(CN)CC2 | 1DC3A34BB1B2E43D_057E16BA1B9535F4_6031_DP | 17 |
CC(C)C1=C(SN=N1)C(=O)OCCCC2=CON=C2 | D5017ACD6BAAA533_89BB571FB0D5862A_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC2(OC)CCC2 | 807D38CE8C1C1B02_3B51637243856826_6031_UN | 18 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C)N=CC=C2 | 00EDA221CB286AA1_91D0CE14F1E5A6C6_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCC(C2(OC)CCC2)N=[N]#N | 4730E9162D364E63_7F148AFEDD84DA92_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OC[C@@H](NCC)C | 578FD20408A737F2_386088BCB12BE0A8_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC3=CC2=C(C=CC=C2)S3 | FFAE0356239CEA66_0F055F439E045714_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C([S](C)(=O)=O)C=CC=C2 | 8F629A7C61A33D12_9CC63D90B02914B4_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC=C(C=C2)C3CCCC3 | 6B8740C974EE0EA4_11FAEFA28877A68D_6031_UN | 23 |
CC(C)C1=C(SN=N1)C(=O)OCC2CCN(C2)C3=C(C=CC=C3)F | D6E9A8C264C93446_E8867F47B3AD2B2C_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC(CC)(C)S | 16E043CA359603F2_0BA802CB0F309B7E_6031_UN | 17 |
CC(C)C1=C(SN=N1)C(=O)OCC2OC3=C(OC2)C=CC=N3 | D70F84F59DE8BFF3_E66E25B6312F03DA_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC2C3=C(NC2)C=CC=C3 | 63F2536E11CCBDAC_1EA981715C740776_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(N=C(C(C)C)O2)C | D15550C62408F67C_3B0C4CE5AE1BDF6A_6031_UN | 21 |
CC(C)C1=C(SN=N1)C(=O)OCC(CO[S](C2=CC=C(C)C=C2)(=O)=O)(C)C | 6B5F34DF0BBF2790_DB90DA92CC4676CB_6031_UN | 27 |
CC(C)C1=C(SN=N1)C(=O)OCC2=C(C(=NS2)Cl)Cl | 1A5B16DB4E8552E3_FCD258F4CE95CE8E_6031_UN | 19 |
CC(C)C1=C(SN=N1)C(=O)OCCC2=C(C=CC=C2)Br | E80F8EB95E8B9D01_98B0BB910BE94977_6031_UN | 20 |
CC(C)C1=C(SN=N1)C(=O)OCC2=CC(=CC(=C2)I)[N](=O)=O | 9785355000AE9ABF_957FD834E4456078_6031_UN | 22 |
CC(C)C1=C(SN=N1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCC3 | B036CA0458142FE0_251C6A078F482D48_6031_UN | 24 |
CC(C)C1=C(SN=N1)C(=O)OCC2=NC=C(OC)C=C2 | 8411FFFFF2338FC7_3989F860AD3DD8F5_6031_UN | 20 |
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