smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCC(O)=O
|
49C771B664929270_3AD44FD869789BC4_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCSCC2
|
959177276DF794DB_DC4F3B07117334AF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(F)C2)C3=CC=CC=C3
|
B69A561B21E62A25_DB9F138E3E4783F1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC(OC)=O
|
71825B64C54AAB6E_D15E786450126504_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCCCC2
|
BBDA87B16E6342E4_6FB8F6FF89EA9A0A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CN)CC2CC2C3
|
2AB7CC77303D4CAE_C4885E8F18C29B55_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OCCO2)C3=CC=CC=C3
|
862D4D0D155886C5_B5A6BD6BA1232F17_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CNC2CCNCC2
|
1A424B6D3052DBA3_7F9EF5E364910084_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)CCCC2
|
064085E85B122E90_2AD3210409C0824D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=NC=C2)Br)Cl
|
62D06CA5A72FC84B_5C3087C3F2A8CBE9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCO2
|
175A53EDEDF81D61_73D5706B1DD2C4FE_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNC2)C
|
F5DD12A89F81AA9C_44C9C3FADA01917E_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)Br
|
E2F8111B8759B462_04FAC92DBF2CD5CE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(S2)Br
|
588259964CF145A1_451D1E50BA811798_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC=C2Cl
|
9EAD7427DFA18BA0_96B5BF1C79F1A92A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CC)C=CC(=C3)F
|
C9D538EF29FCC2E8_BF023CE7C781C8F6_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CCN)CC2=CC(=CC=C2)Cl
|
D78F7A0FC750AC18_7730F9339BF32551_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@H]2CNC[C@H]2OC3
|
5402ED552E2A76B9_6EB48F2A60146310_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCO[Si](C(C)(C)C)(C)C
|
9CB1843E70017578_5D976E9AEA3D4938_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)CCBr
|
079EEE3DEE9C6C5E_F93E5DD16C0C14E9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC(C)C)=O)N
|
D3AC92441557E35A_86170F8F32F015F5_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CNC2CCNC2
|
3F976131B50F0CAF_E6CA28F5A50F90FD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCC[C@@H](CN)C2
|
46235115EE626959_B4DDB9805FE625AF_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC[S](C)(=O)=O
|
7851C26A620842A5_FC4861F7433C3E7D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCN
|
C0E8FCFAD731A59E_E037314F34F8DA7F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)C(=O)NN=C3
|
BB33011546E095D1_01247F650C472136_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N](C2=CC=C(C)C=C2)C=C3
|
008F220DB44A1495_8445161286BB3592_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CC2=CC=N[N]2C
|
F409D7B0A33ECB6A_96654C8777CB090A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[NH]2)CN
|
1F462C76E6F2A277_CBCD58E6128A67EA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C)(CNC2)C
|
D4CBC0ADA534ACF4_E264CFBDBB1BE10B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCI
|
6D1A27C57DAE3FDD_6776FA31B3CC261F_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3C[C@H]2CC[C@H](N2)C3
|
F495EF1149BD9330_255F80263E7917AB_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCOCCCl
|
255429D912D49D41_DB20C5C0F73E0EEB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOCC#C
|
63365FFDD67755BD_1DDCE2958700B166_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)F
|
E727016EBFBE20D7_21749D313FDEDAEE_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23[C@](CCC2)(F)CNC3
|
DC9D0C6032D07344_167F929DC43B4A70_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(C)(C)C2
|
FD9651C2179D377A_B00B9BBF88936835_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(CN)[C@H](CC2)C3=CC=CC=C3
|
4659F792B25323E1_118FE271F155B531_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2OC(C)(CNC2)C
|
8DACF41019F6FD99_0DF034735A0CAF99_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)[S](=O)(=O)C2=CC=CC=C2
|
067A18863038786A_8E041DAAABF15F06_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCCOC23
|
BD735B4A2DE2C2B1_0A6713F960AFDA6A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNCC(O2)(C)C
|
8DACF41019F6FD99_6F9E1A8419B769D1_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)CCC=C
|
6B68006D04C77F1E_68D9BB2949FDBDE6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NC(=N2)C[S](C)(=O)=O
|
A664B97460CD39E4_4DB66AD9EB3DD444_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2(C(OC)=O)CCOCC2
|
F505E5DB14E9B8A0_0A25AB35FA0E523F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=NO2)OC)Br
|
2228218E0D242929_C3BEE8FA67F127F4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCCN2)C3=CC=CC=C3
|
174E4C3273020099_9F6B667F6B6344C4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)(C)CN
|
4544A16D6D2FE2A0_CDECB773755B5300_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNCC[C@H]2N
|
2AB970507B99E3C7_20A65E5323714BB8_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCCC
|
614CDA973E351518_9474D8DB1127670E_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2)CN
|
79CE28F095BA6CBD_1182A1A2F57E624C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC2C3=CC=CC=C3
|
7BBB8129FF1FD57F_6861FB84B006F822_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCCC[C@H]2CNC3
|
480229B51808CD77_36E97A3F1C08EDB5_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCNC[C@H]2N
|
2EB92756EB90F149_D972EEF92F0D859D_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C[N]3C2=NC=C3
|
D0B24F87136521D0_E0E5C410E24EE8AF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([NH]C3=C(OC)C=CC=C23)C
|
1607D12C2DE304C2_385D70CBD92B945D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(N)C=CC=C2
|
21CE924406E6EA10_D55E6ECD55165AA1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[CH]=[C]=[CH2]
|
3D773B29FD6256AE_80BB0DEC9C2AF543_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(NC)C(F)F
|
D663B401954219B5_8082D6840CA396AF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=COC(=CC2=O)COC(C)=O
|
FC592C4E40C874D9_0C45F23EA0D558B4_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC3CCC2C3)C#N
|
4EAC49F821C81A2F_793F0612FC860DB3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(Br)SC(=N2)C
|
24427BCD503B9A35_72FBAED0E9B0F4CC_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C(OC)=O)C
|
830A6DD5BA3C9260_708B875A0562D470_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)I)F
|
3CECFCD4B8E46D51_FF36C75D2C047AB6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](OC)C
|
0B571E0388803D64_5A25B1797415FF42_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C(OC)=O)C
|
50FB7D2B8290B48B_5D272F35997F0014_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(N(CC)C)=O
|
7E8919B447C09EB3_12A42CFC119E032A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSSC2=NC=CC=C2
|
8081BD54EA27BD27_4054AA5F84DF8484_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2N(CCN(C)C2)CC3=CC=CC=C3
|
2AE46325731F4F93_66930ED8118D27A5_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3=CC=C(C=C3)C(F)(F)F
|
9F2112166417BAB0_DE9E7D86CC97671A_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(C[C@H]3CC[C@@H]2C3)C#N
|
746CB57359B311FB_C835507DCCFB7AAC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CCN(OC)C)C
|
245B11A8066AD97A_D00180449E3313D8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2F)Br)Cl
|
F24F21B29A0C654C_8DDC8C2DBBCB2803_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(C(OC)=O)(C2)CO3
|
2FC29F03E9FD4A78_BDEBBDBBCAA54ED9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(C)(F)F)C=C2
|
AFE7FD89184FE236_02C075933FD715FB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C(C)C)CN
|
EFD7AA602D3C0ECE_76624AE1B81C33AD_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)CC3CC3
|
6F956A3514EF71A8_F841BDFAB576358B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC[S](=O)(=O)CCBr
|
DA61FD18337F1604_351A1000500E838A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2N(C)CCOC2
|
325572BE8E768621_9AA08DE35330B5EC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCC2=CC=CC=C2
|
0F8DB253A12A5FD8_56F90DCC0B736D97_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC2=NC=C[NH]2
|
670001D171449672_5F0EA832405058A7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@](CN)(CC2)F
|
AA2000FFF7F872EE_A8F8731789900CC1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2OC(C)(CNC2)C
|
256CF9040F6C8905_92279AD67E986D8B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3CCC2(COC2)CC3
|
A832A678C2CCB42C_0C0718A002CC0079_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCCCN2CCCC3
|
AE8B20A377FF0A2D_5F97DC39A504FADE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)C(C)C
|
D2D56E0B354E41E4_EAEF9E35FFB01225_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N2CCN(C)CC2)=O
|
4151A1FF9724A5B0_8F26FD97C105D4B7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(Cl)S2
|
1D32A09764075337_B2F8F30CB776CAD7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C([N+](=CS2)CC(OCC)=O)C
|
652173DC09048730_22000E0D8CB2B31B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2C[C@H]3CC[C@@H]2C3
|
F4D75E259A2ED738_469FFC0FD79C1E92_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=NC=C2F)F
|
49BA7A58644A3AE7_AE26D69084E3A0B0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)(CN)CN
|
0F9CFD16243D3869_9C8F6E5C385540A7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3C[C@@H]2CC[C@@H](C2N)C3
|
2176B7ECD854340D_2AA6C4D47CB35189_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC2CCNCC2
|
4CC830D12F97483C_E5C02A7B62E3A61A_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(NCC2=CC=C(OC)C=C2)C
|
5734B7C303C2CC4E_0E562EE168CFAA14_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C(F)(F)F
|
1465C7DB06F4DD43_332E9C5ACFCC2D78_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)O3
|
06FD4A647EE373BA_FB3C2C915B70C37E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCN(CC(C)C)C2
|
DC8B1AE69F818078_685C3D5FBEB910BC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(O2)C3=C(C=CC=C3)Cl
|
9E65A497FBAF2205_670B4A23BA5F7525_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=CC(=C2)OC)OC)CN
|
42C46213F19B73BB_001C99A3F17A8A63_6031_UN
| 28 |
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