smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=C(C=CC=C3)F
|
11CD05EE413BF310_9994BBBAF226ED40_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCC=C
|
51EB442121CD84AE_419EF45CB84D0957_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC(=CC=C2)C(F)(F)F
|
1B86FE8A6CF7E54A_18FD5E9EF0423637_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CBr)(CBr)CBr
|
235138E041C5C5E3_96C44E5412F8E72B_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)C2=CC=CC=C2
|
E4FE1CD1F09F1613_CF8F9580AD0A1E93_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCNC2
|
993DF796E5E9EAA3_2A28F24BBAA43702_6031_DP
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=O)OC2
|
6474133C872D4836_C5867EB538DBF891_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CC2=CC=C(C=C2)F
|
0F85DC9545380A47_8B5CBAC3648BBEF9_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCSC2=C(N)C=NC=C2
|
7832EB519F2622C7_27F0F32C3F2F088F_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC(N)CC2
|
F8A59553ECD40358_78375CAD26499EC2_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(SC)C(C)N
|
52195FAF915AAB1D_5249842DF12D84A9_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=C(C=C2)Br
|
D9390DE2419B7F7F_06468FDDEF94D06C_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC[S](=O)(=O)CC2
|
D3214BC8FD78E6B8_BF022D3EEB39AD02_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(Br)O2
|
ABB7B535CAAFE67E_A9F213EEBAA071D5_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)B(O)O
|
0D549529FEC2014F_5D2FA9C28BB6FB14_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2C(C3=C(N)C=C(C=C3)Cl)=O
|
96280C6084A9A468_791FABAE2F640298_6031_UN
| 31
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C](=[C]2C[CH2]C2)F
|
7BB2F969863F674A_1406CF657C59E2B9_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(CC)O2)C
|
9784CED166855AF1_85B0B921E2644DF1_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC3=NC=C[N]23
|
F6799740EC145BAF_F2BE530915B71D82_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=CC(=C2)Br)Cl
|
C0721B5C5EBC2840_72716601596D5058_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCSC(N(CC)CC)=S
|
D8A78AB48CE54561_E63725A3F2C99471_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)C2=CC3=C(C=C2)CCCC3
|
7AA6EFEE101BE78E_68EAF46737351CB2_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CSC(=N2)C)CCNCC3
|
D90770CB99BC0A4B_DC0C547EE7FFAE02_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(N=C2)C=CC=C3
|
D6A0CAEA9F8D70E6_FB0D1E99B01ED148_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3=C2C=CC=C3
|
2B3E4D132E05487A_E345E6BF1C8ADE0B_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)OC3=CC=C(C=C3)I
|
5C05A369A9751534_8F98050EA5065195_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3N(C(C2=CC=CC(=N2)N)=O)CCC3
|
5735E6BB23BEDAFC_2FB02B05FF458570_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)C=C2C)N
|
969EF846DBAF8762_2387FEA4BB3B3219_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](CC)C
|
AEFDAA9462DF6FDC_D006B852C6E69806_6031_UN
| 18
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(N)C2=CN=CC=C2
|
C395FF98E7B29129_7AF319DD65456A79_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(CC[C@H](C)C2(C)C)C
|
00F58DEB817D13D4_BC7AEDEA5041B31F_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCN[S](N(C)C)(=O)=O
|
4A23B6EDF92DC7C2_464BDE0856B13265_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=C(C=C2)Br)F
|
2B39C2D89427A221_2589165C49B69480_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CCNC)C
|
6DBE34D0C7250AF4_3F07960C4F4DC57E_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC=C2)C(F)(F)F
|
6E33229ADAE18FE2_1E38D3584449906D_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC(=C2C)N
|
ED6D44AAC8DCA36C_F84DD41CE1C6F968_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOC=C
|
A16F5ECB9D99C1F1_777776E2331BC897_6031_UN
| 18
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC(F)(F)F
|
55131553D9FAE236_49A27640B324E653_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)Br
|
63660165AA02AF68_B3211482ADB60898_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CO2
|
57F4A05571D53ACB_6DDEA042B05D6793_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=NN=C[N]2C)N
|
5E651257A4007505_83CD3599F30C36E5_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CCNCC3
|
258232AD3990CF52_2F4F8EB2CA79F76F_6031_DP
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CC(=C2C)[N](=O)=O
|
8626BEF091EFDD6C_0A831BECC057DE17_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)Br
|
B69A958A1E20C8EB_B87EE26FE64E6533_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCl
|
4AC1A4C07FD32692_9F38942C493B4B09_6031_UN
| 17
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C(=CC=C2)Br
|
D5EC4E4548AF29A3_244F7F5436DB2615_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(=C2C)OC)C
|
C06325BAC8EEBD04_BD4B098E9562A9B7_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CC=C2Cl
|
A580DDCC4D3D7A75_504084143340CAAE_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(=C2N=CC=CC2=O)O
|
524146AC5B38267F_F401245D03BEE3F7_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)OCCCC3=CC=CC=C3
|
8FCD0C2481909EF3_883CB906054BD2C5_6031_UN
| 30
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)Cl)S3
|
BC175185BB080ED6_46F47EE63F9BAE5C_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)C3=CC=CC=C3
|
02A568AF8331CCD8_60DB16A682502FC3_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C2CC2
|
83D5BE274C1D928B_804639220A823865_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC=C2)Br
|
390610AD00492903_1D22FF13574F0317_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC34CC2(CC(CC(C)(C2)C3)C4)C
|
562A8CA6F4527D6A_14C7785CD4831BB6_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNCC2)C(F)(F)F
|
285186AEAB92FC89_D7DDDA92962C2F84_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSN=C2
|
6FA476C1ECDB24A1_C55CDCE1819984F1_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2OCC3=CC=CC=C3)OCC
|
C52ACF3700A566CE_3612B53BCB1AA5A9_6031_UN
| 31
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C
|
927744104240E193_186E61BD039A42FF_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CC)N=C(C=C2)C(C)C
|
607FD01E8657E687_72F3BF1C5CB2B4D4_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@@H](OC)CN2
|
65A7258EB6CDA76A_4420A5691C1EB7CB_6031_DP
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=CC=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5
|
7806719822656EB4_F013664EC90FD8DA_6031_UN
| 40
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCC2C
|
928DE8B5D0AE6811_E810FC35F8C02831_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC[N](=O)=O
|
2BB21BC3646C06E6_6C008656EB15B095_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(=O)N2
|
8864B2B35B28ADE0_6E97A7A8BC77AEB9_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C(=CC=C2)Cl
|
6B8543F34800EB6B_E113C5E0810482A8_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
|
AEB86D342A0D273D_AFA7FEAE989CEC9E_6031_UN
| 32
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=N[N]2CC
|
5CE57F3A978313E9_F9CC1697A04773AF_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)NC(N=C2N3CCOCC3)=N
|
7BFD985A4FFAABEA_3BD0D03A5896E570_6031_UN
| 29
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3=C(OC)C=CC=C3
|
C3EAFB26CD77ABB1_DE34BE22EB70AAB6_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC[S](=O)(=O)O
|
49B31A9B53201DAC_5101A5A4A215C529_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2)CCC3=CC=CC=C3
|
DA17580CF9965301_6ED2DC38754CBACC_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2NCCOC2
|
ED3B099E18D0242F_5A97552E5CE0371C_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)Br
|
FF1A650740859787_01B0C16E737858B2_6031_UN
| 17
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)F
|
21A6D8976C024419_A6C30A659FAC11D1_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)OC(F)F)OCC
|
652FDE215AFFD066_B050133FCDCFC38A_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)OC(F)F)OC
|
63B9A70D8EC0939A_7ABA0B59763097C0_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOC
|
E8A7EC57834C1E54_8DBDE4CB288BF573_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)C=CC=C3
|
C4C29039BE305D90_A1DEBBE1D1BE09C3_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCN(C)C
|
E9343AF06C71903A_FA65FAD6705442C4_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCOCC2
|
805F38EC936EA6EA_B01D6E2CB1DEBE00_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([N]2C)S
|
E0EBA6B2EDA80D43_EE1D0BEEA2DC16E3_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC3=C2N=CC=C3
|
C82A771C4F9E7486_1607D6EE70BDA4B9_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCC)Cl
|
880338770C1DCB2C_898AE71087AA5789_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](NCC2=CC=C(OC)C=C2)C(C)C
|
E735E3425C8FA4AA_AFC0C8EAFBB5DA0E_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2C3=NC=CN=C3
|
68314B5006D5979F_E0F9681A75E1EF52_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)CN
|
124DDEB6B3F4D20E_1194DBE4FE4204F7_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C(=NC3=C2C=CC(=C3)Cl)CCl
|
F96CCA2966723036_9CC152B7545B2ABC_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC
|
83CB3A5F089F712B_9619A0961CF58705_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CCCCC2
|
36B098CE93C77756_C91D2BC290FAF293_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CC2=C(C=CC=C2)N3
|
F5B0080D9DE13265_926B36B4E353AD96_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C)C
|
33B35703978F2E74_98B9B39C4285B5BA_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCCC2
|
93E3417429339298_F267A7651425AEB7_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCCl
|
316C6B79DC4DA657_F597317FB4B7723A_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)[NH]N=C2
|
7BA38C71A7C3A736_D2C20D0FDBD0DBCB_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C2=CC(=CC=C2)F
|
21166B85EAD7E64A_BE6CA625860CC62B_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2OC(F)F)OC
|
4016D3DA291D270B_5613FF0076AA1082_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3=NC=CC=C3
|
D98CDE50817059F7_049B47FCC7CC5688_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)(N)CC
|
F3BD88FDC93E0F05_CE402E93E0400E1E_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=CS2
|
47237434938AD33B_5BCD794AE4F66B5E_6031_UN
| 20
|
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