smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC=CC)N
|
7D7886B60D0CA579_4F78FF874B152C3B_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(OC)C=C(C=C2)C#N
|
AF240BED954B3F58_58BD4AF2A1D5E25E_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C3=C2C=C(OCCC)C=C3
|
B6EFE91FF0930C1E_E7232CDF8C4142E0_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NS2)C(C)C
|
6254617ED6D12362_E132C26906D71E6B_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)SC3=CC=CC=C3
|
CE9A4CD95CA31F5C_1AAFBB057DA6D563_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC#C
|
678B98E270DDB2D8_8B48DEC8D51B9093_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C(=O)C2)C3=CC=C(C=C3)Br
|
361F01B190F73C27_3EF00BC1D0F08924_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NCC2=CC=CC=C2
|
901C37DB7989E431_D2273F9D70CDA980_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC=C(C=C2)Cl)CC3
|
0E7452FE6AD24197_9B4B9B09EBFD4B02_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)C3CC3
|
28DBFE131957BB21_2A7B48AC8C01ABB4_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)OCC(F)(F)F
|
5D8621B016D77A2D_4E918769DACCEE97_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCCCC2=O
|
D7D2565C7C86BA13_003225276E14E38C_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCOC2C3=CC=CC=C3
|
00D2827C55D51257_56CE3231C4FE420F_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CCOC2
|
E9997BE7D1C398E7_395C258CEAFD2CD0_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2C3=CC=CC=C3
|
498C530E17290510_80FA9E404F43BD44_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCN2)C
|
12B43EDA3FB4FB9B_078384DAF384059C_6031_DP
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCN2
|
1C6D5091E92C8B2B_39ED563B0DF52CBF_6031_DP
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NC(=N2)C
|
E62EA8C40241BA8E_0B6B6BDC213AD0C6_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)=O)(C)C
|
B35DEA5E9D71EC7F_8558CE3021BA29B3_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2=CC(=C(C=C2)Cl)Cl
|
EC42F396DC58CCB5_1FAC4A118981001E_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CCN)C=C2
|
9D824832DE9AEEF1_1C326929BD8D51D4_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCN2)CC3
|
D9B37B7086D7853B_A4631CEB37BA8429_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(C=CC(=C2)Br)=O
|
D73206805F296E6B_89F1A8ABE93EAD81_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2C)C=C(C=C3)Br
|
9DCE74F458CCC9C0_2971557EE92F9624_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)COC3
|
8274C53E7B980AC0_5AE99AA8E673AB24_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC#CCCCCCCCCC
|
794B94C84B7F92E9_7B6DD9A73DDDA2BD_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(CC)S2
|
F6D2235EF084C880_F9164C189C0F6082_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)OC3=CN=CC=C3
|
8F950126D3A2DE25_FB09DF716BED5F33_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCC(CC2)C3=CC=CC=C3
|
45458AEFA7C4CC4B_87F4D49A3979A340_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(N(C)C(CC2)=O)C3=CC=C(C=C3)C(F)(F)F
|
903B7F41B094D531_9501422F17E2E236_6031_UN
| 32
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)Cl
|
4C008D03ED498A26_9310347E6EAE7938_6031_UN
| 17
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)N
|
D2BB880876A109D0_0DCC0B10C1DD866F_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN
|
0DA63E4DF92C5455_C3E7EBEC40274AEC_6031_UN
| 18
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN2C(=O)CSC2=O
|
DAF184DF6CD36AB3_D00DF4AE962C3676_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(N)C(=C2)C#N
|
40122D3F66F80A99_E6C1E14C404FEC17_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C(C)(C)C)N
|
D33E739346745153_1F8A6D5E24B14969_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)OC=C2
|
661B1B0452DB7041_25634B7B13BE2F2C_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2=C(C=CC(=C2)F)O3
|
B2D23E9AD6C7CE72_DC4A1530B9DBB4E6_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=N2)C)C
|
B95021A4CC5CF584_1F2E7E296329B8F0_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)CN
|
F0C31D5FC328F690_4AE1B58E4E05130E_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)C
|
AE00BD6DA7440F22_179753E4B4F1F6DC_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3=CC(=CC=C3)Cl
|
604BC8801DCF0F94_23BBC5A0664DEBD2_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)CC2=CC=CC=C2
|
0496602BD9892C45_65E98F5E65929070_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CSC)N
|
3DEBCD61DE9EF749_A00D7E2AF59D5859_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CN)C2=CC=CC=C2
|
EA6DC88FA3248F59_28C80CC2C96BE265_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C3C=CC(=N[N]23)Cl
|
32994536D778DD2E_0EFBDB489A4A015E_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCF
|
0371BA1C76F69950_83A95BFCD9887685_6031_UN
| 17
|
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)Cl
|
7A6F6AEBF508BAB2_8CE6763A10B1888E_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC=C2)F
|
9A3722A821FD9436_FB0B3FC831595B59_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=CC=C2)F
|
EC963C95D6CB4DC7_08FD6AB298A5CDEF_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=N2)OC(C)C3=CC=CC=C3)Cl
|
F707B28B0D922A2F_1F1979ED188B895F_6031_UN
| 30
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C3[N]2CCNC3
|
1D9FA6F597836E52_BE50AC9992F119D8_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)OCC3
|
D7227C1870580035_EE0B3EA7D1AE1207_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCO2
|
A28D85C2D725F122_EA51C89D89326E2A_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](C)N=C2
|
E1858073EA93AE1E_41495C18454C99A1_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)Br
|
1A5AB59D46BFA924_1618D6E1991A0597_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C[N](CC2=CC=CC=C2)N=N3
|
88BB7141F8E18B14_D52F002F08BA82D3_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C(C)S2)N
|
6F4243F62DE1C976_B588074B918ED8B4_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=CC=C2
|
198B755BC4CA8313_CC40225BEF2AF8D9_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)Cl)OC(F)F
|
6FFBB1D1EC9178FC_D0F0B6FCD8FBDC7A_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)=O
|
4677CB5294F3DE89_D75007091E0A2C21_6031_UN
| 18
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OCCCCCC)C=C2
|
29FD230422677428_0AFB57B5F9402DE0_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCOC
|
3B6BB5F2A07D96BB_F8175B9A02CADA2F_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C)OCC3CCOC3
|
170C3D9389096C0D_EB40AAE7150D366D_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(NCC)=O
|
BAEF0A1996B6F2F4_CC92F735E8EBAE49_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCN[C@@H](C)C2=CC=CC=C2
|
D981F92E6A84D534_2CD505FD63093861_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)OCC#C
|
94D513CD395585F7_36348BAB0C42722F_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCNCC2
|
226C8D773AA4A575_8C2FCC1B78782803_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)NC2=NC=C(C=C2)Br
|
52BEB01B2745B19C_7FE27BC5946BF3BC_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=C(C=C2)F
|
CC9D804E37739E72_5D8EA322F63D8BF4_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC2)C(=O)C3CCC3
|
F0BE9C2E429892C5_850A97FCDD504FE4_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC#N)CC2
|
B5D05567656D7902_39802FA27B7D84AC_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=C2)Br
|
C360252D051249AE_BB6237248C71442A_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCBr
|
51A2AC775C2474A9_9D26D90D92BD24EE_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC[N]2N=C(N)C=C2
|
EDFCAD4FB6D3BC01_DE32D54A52C69382_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC=C2C3CCNCC3
|
DF84C50F1F0F4E36_882DEDC15E018EA9_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2)[N](=O)=O
|
DDBFA37205330DA8_A29B596D36A25876_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCC2
|
90E197740291AB81_0451A3FC9FBC3F11_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(N)CC
|
1FA1726E40966291_FEA15125602F9420_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C=CC=C2F)Cl
|
8C38165FACC39729_B04E015A2663E39F_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=C(N)C=CC=C2
|
8FA57BB3FE81CF73_0ACAEEC95565B9C7_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)OC
|
234000479AE9AB72_6D884D24A268B1BB_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CC=CC=C2
|
D9A24DF6AB2A5A1F_293721AB5D39CFE6_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)[N]2C(=NC3=C2C=CC(=C3)N)C
|
24CC7BDE412DB438_84B615137E847653_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2CCCC2
|
1DEA901F44001DC7_BBABEA346707EF19_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(OC)C=C(C=C2)C(C)N
|
9720697DDCB87BB0_7ED40B1DF8D5BBC1_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCN2CCOCC2
|
8223979E8F735CBB_1EE359C1280AF82B_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCC)C=CC(=C2)N
|
8C8665FB1855FF51_2EE1D04B80F7E376_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)CN
|
7C20533D6AA1C934_ED35D29A8C09F975_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=C[N]2C
|
7861A110E0AECD11_F1FD73E6458D69F6_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC(F)(F)C2
|
8748E0E621DAF9D2_D0598E7D964BC4F4_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=N[N](C)N=C2
|
085E92783164F598_931B42760C79861F_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2OCC3=NOC(=C3)C)OCC
|
7EBA273C24AB81F8_C3B425D66B818719_6031_UN
| 31
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=C(C)C=C2)C)N
|
2686F0938106CEC0_9EB148C8D42B3C11_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(Cl)S2
|
D31952962AF86482_6C6085B7A2A34308_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC3=C2C=CC=C3)C
|
B2189B7E9B1825EB_BFCB998C43D88322_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N(C)C)C=CC=C2
|
35A579E6B3F05A82_BEA05D58765F3806_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC(C)C)CCOC2
|
941696D7F3AA8A53_813B236BA68BC98E_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)CC2=CC=CC=C2
|
F3D923E02403629B_AEAC73E4DD3CF14F_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)Cl
|
72A20591F9C5214E_EED25DF791187760_6031_UN
| 18
|
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