smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC(F)F
|
A0120098383231E9_DDEDD3BFAA8B2839_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CNC2)C3=CC(=CC=C3)F
|
C317362CDE54311D_8B6C18ABECDC9243_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N]2CCOCC2=C3
|
D9536796D14EC0CB_21AC17B7D31E3452_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NSC3=C2C=CC=C3
|
045CB65EA12DA9B3_28BD6E81C6737C05_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C=CC=C2F)F
|
5A267FAC395DD279_6ABF0FF426513F19_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CSC2
|
082D748724170C72_542F45F595D21889_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N=[S](C)(=O)C)=O
|
033E7483ADB303B5_7FCF71B37E240E87_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C(C)(C)C)C(C2)=O
|
1AC979165E6B09B9_A060D7D5FAFD4CBB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2CCN(CC2)CCCCN
|
843699D7A1B9E355_4248D3D63E9FCEB1_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCC2N(C)C3
|
1C8EA145F0F2621E_964E3A814AEEB396_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CC2(F)F
|
0D0DDEBD5393551A_FA25AF558F134FAF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC(=C2)OC)Cl
|
01F076F354A06EB8_036CFB7D39F4293E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C)(C)C2(F)F
|
B6A6759F78B38233_E10D8D5BDA96F545_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)OC(F)(F)O3
|
8F7AA6B9CF4BFA87_1FEDC5083BDA3117_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=CS2
|
4EB937929D86FEA9_7FB9F99507A41AE1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3[C@@H](C2=CN=C[N]2C)N(CCC3)C4CC4
|
0BD22A4555E39AE7_812153EFD8AA122C_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3NC(=O)NC3=O
|
9333BFA5D14C7285_E73383D55F75DDCB_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCN([C@@H]2C)C
|
9AAED89C4446681D_221DD8EF9B23565D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]3CC[C@@H]2C=C3
|
73ED64300F2E573D_7D7A8C42CC663F6F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(C)(C)C)N=N2
|
3F18D569A4866DA7_36EE07058C2874DB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OC2C
|
019CC22FFC0AA127_BC357055F0927BFD_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3=C2N=CC=C3
|
1B1FECEFC96A46D7_3BAB352A2F298C84_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(=C2C)[Si](C)(C)C
|
36E741D3F11F5B04_844E4264406AB05B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C3=C(O2)C=CC=C3)Br
|
AE8B3CBE45E8E26F_DF3E4C4B595F9970_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2CC(OC)CCC2)N
|
784F85C9ACA5B869_56D4B869E8F5E6B2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2C3CC3
|
F71105C057488461_8106E922707AF15E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)[N](=O)=O
|
A39683C4AB1CE336_0672F2E12C7200EF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC=C(C=C2)F
|
7E8370B94DEF680A_58294547D63CB1B2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)CN2CCNCC2
|
9D91CD0FDDED9FAF_E4AF2225C6795BB5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C[S](=O)(=O)C2
|
899A92E430887B06_2D641C609D4A7DEF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC(=CC=C2)Br
|
D20836AF989BF5CE_DF1439BEBB09371D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C)OC3=C(C2=O)C=CC=C3
|
76D05F32D42AB3A9_66AF19B62C5EF31B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C(F)(F)F
|
4E477E7D5635E756_E9446F027A02A3ED_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)OC
|
2ACB457D3B3A5F64_A84D87476EF043EB_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H]2C#C
|
949F3A670229F525_9E32C915717CD1FB_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(N(C)C)=O)C2=CC=CC=C2
|
328C79C0A485A119_867A56C129E1B41D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CSC(=N2)C(C)C)N
|
15018E7A0A3C5467_7B81D3EDEDCAE09F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(C=CC=C2)Br
|
F3C15AA89412686A_6FA5BBD91D69E9EF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([N]2C)Cl
|
37501174CC6D8D5F_91F72CF39E349837_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N2CCCCC2
|
30AAD0966023DFA3_1544B41E32F63664_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2C
|
8D5BFC20CFE06066_C1D39EBA4581F0D2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CC2Br
|
9AC2CCE97F8F6C9C_95E885A3CA8C3583_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC(=C2)F)Br
|
8C2D0D6CFF1D741B_C4B0AA62743E682D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)OC(=C2)C(OC)=O
|
9ECFD811DB96B215_76B9CEF578291AB6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)C#N
|
E70AFADA97AD6FA9_4A38989E9514C28D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N=C2)C(F)(F)F
|
CDD845C70C6A3C96_825F10205A0AB7D1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2(C)C(=NNC2=O)N
|
1A8C034F1822A034_E73D9B2BC0BD3B10_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)CN3
|
595610C31C454838_D171029C3EF85DAB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC3=NC2=C(C=CC=C2)O3
|
DCD1F710E51C9FEB_2DD937039CCCAD9A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2=C(C=CC=C2)N3
|
3B07D72989F2EDBE_DB30728C87ED401C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCCC2)CN3
|
8E950655D3D66C36_1884E8108D60D5A6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCOC2
|
B9931CAE318AA5E0_0EAC7132DB7BC98D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCN=[N]#N
|
1661A8FE49FB9F41_2276B6D54483F340_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(Cl)Cl
|
39A2AA7367870571_9152515466D283BB_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C)C2=O
|
FFA37BBD5EAF98DA_CB1248538243FC30_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC#N)COC2
|
5FA41C6E26FB6024_B1285376E002BDAD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2CCCO2
|
83DFBD8D99FCD041_F61FD876250C4E95_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2CCC2
|
20480AB5240E849C_BECA4D32F9D2F434_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)SC(=N2)Br
|
EB25432B0E258351_70AC166ED6DCDA39_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=CC(=C2)OC)N
|
77FA99C79A72EBD2_680409C33AD920FE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC#C[Si](C)(C)C
|
4BF78AC77A4BA8AC_C1C04240A3814C79_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(OC)N=C2C=CC=CC2=C3
|
E774CD8F26428F96_D20512909D7FF4A4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN=[N]#N
|
AFD717448937E8AC_7C133022954E2EDD_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN=[N]#N
|
0C8C55DE78E6229D_8C427A4A3C210804_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)F)OC(F)F
|
744D8C76E2E34367_715F9817C97CBF9F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCCN
|
63B0015C996F65E9_10E053852B17A213_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NOC(=C2C(OC)=O)N
|
AE7809073E27F217_073F154A58E33570_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC(F)(F)F
|
42D6B2923AA0615C_33614C8D16D42794_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=CC(=C(C=C2)F)C)C3
|
67B4B52825C1A1CC_AF20E274D0016519_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)N)CC2
|
E8E8F5B37CD4B044_3E5E5CD034D7AE0B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCF
|
ABE42D831BBCD25B_E9506C02F001F949_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=CC(=C2)C
|
A50DED775ED47109_22F2E77E89FD3B45_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCO2
|
FDF5189BC1021F95_27B744D4051CE558_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N]2C=CC=NC2=N3
|
46D6C3370C34CFD8_E23C5597436FEA2A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C2C=CC=CC2=NC=C3
|
7F3C793F2CA0E151_1D0630B774CA8233_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC2=NC=CC=C2
|
80AABB4DA152D698_2561ADCF684D0E7D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C[NH]2)C(F)(F)F
|
8C3431CE313E4CF6_227950FB82D759E5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C(C)(C)C)N=N2
|
0907EBBA77E2C16D_7E582CCEB83FC31B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(F)CC2
|
08771EFDF9B3C77B_2B4E30353BE1A3E8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCI
|
5C6C396E60E7976A_9567EEDD778928EC_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCF
|
168FFB7E55AFCFEB_859E6085FE55DA1E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=N[N](C)C=C2
|
0DF2EA99DF6A349D_FEE53176E4D467B5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CN=C2)O3
|
CDA9895BFB7B1003_96EAE8F1AD4C25B5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2OC(OC2=CC=C3)(F)F
|
4024E038DB55FDA3_EA675FA12A7F80AF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC[S]2(=O)=O
|
007B2D23FBE0C4EC_941110613B59C269_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C3=CC=C(OC)C=C3
|
51CB0F41BE21AE55_1D3AA91794CD1A11_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CC2(F)F
|
AB0C460023408EFC_D6C3A95171E7EB50_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2NCCCC2C
|
8B9A25D531A668AA_C548C8F964D77976_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2CCCCN2
|
E2D7B07E90473EF0_36490BCB09879587_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2[N](=O)=O
|
7BE6F39694C3BBEA_51D192F3BE3D3B20_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(C2)C(F)(F)F
|
669473271AC921F9_9B027E845E0B7790_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2CCNCC2
|
1C05383007FEBBE6_B61DE5FA5B6DCC4A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C(=CC=N2)Cl
|
85057D30C1B5285B_57440E5BFE14D26E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC2(Cl)Cl
|
79B354A56001FFD5_28B9880402FC5F26_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC2(C)C
|
E23C886C4B7862EC_ED91D77C86C1F7E9_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNC2)C3=CC(=CC=C3)F
|
03B89AE1C0AB0C8A_FEE69C6151B5EBB9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)[N]2C=CC=N2
|
8F4DCF7AB1CDF051_C6A8908609FD8B91_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CN(CC2)CCC3
|
1B2C0A5A647A5B7B_9A642149AC965CA5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OC3=C(NC2)C=CC(=C3)F
|
D13CEF6F6232D5DD_908AFBBCDB3B8546_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC=N2
|
1C107D67A83908C2_F5B0DB99C53D507F_6031_UN
| 20 |
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