smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COCC3CCCCN23
|
6CC5D2B417FA1D81_6BFAA74022993BFD_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCNC2)(C)C
|
CE739B0240EACF2C_220494329925AC0A_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)NC2=NC=C(C=C2)Br
|
8F0F446B9E349710_16B3AADC1276888F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCCC2=O
|
6DC8EE289CBA6E1B_E01B5101C04DE29D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2OCC[C@H]2C
|
A287A263D2FE28F5_B806433C85D6EF72_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=NC=C2
|
BF25F3C0F8939105_6152799C09042A83_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2(C)CC2)N
|
C179AD0ED37E3F77_44C3DE926AF2B14B_6031_UN
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CC(C)N1N=C(CCC1=O)C(=O)OCC2NC3CC2C=C3
|
6FD13ED3136B1978_4A9DF62A368D95FA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C2CC(C=C2)N3CC4=CC=CC=C4
|
F9110D7454B7E205_B275970D3FD1A18F_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCO2)C3CCCO3
|
D26FFFDE1070DF8E_81D712D909450350_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CNC)(F)F
|
6C64B4B3A655ABE4_881165A1431EC5D1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CNC2=C(C=CC(=C2)C(F)(F)F)O3
|
0B27788281056FE1_D4C6A58F5850BA8F_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(CN)C=N2
|
8B62932583FD2839_6CD644F232290F44_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC3=NC=C[N]23
|
A5819343B0A82857_73704B09E49DB3F7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCOC)(C)C
|
DA9986DAEC9E3027_0F81B6D714076A59_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3C[C@@H]2CNC[C@@H]2N3C
|
46F68A8683F50853_80D3FA663A8A8381_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC=CCO2
|
DBB960DED471D8D6_50800FB7F6B7D6B6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C2CCCC2
|
7DEF568651EC7642_9183862FE300E0C3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CCNC2
|
506983010AB0808F_ED55367F88BFB35E_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(CC)C#N
|
5958EE9A174D787E_05E07A815EDBEDD4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC(=N2)Br
|
99387A7F9D0AE320_1511BE349B5DCD01_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CN)C=C2
|
DC447192189F5079_94BD57F4AB1354D4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCN=[N]#N
|
E09B5C6E93D6E379_AB3495EB69912A60_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCOC2
|
DA438D88149E53D4_7560AE913ADE82B6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)CCCl
|
058073303F76E32D_53ED82DEDDD69328_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=NC(=NO2)C)N
|
CF25A167EEA56870_CFBA22A109053E09_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=N[N]2C
|
1F970A31870A6ED6_1169217CDE4BA5DA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(CN)COC[C@H]3CCCN23
|
66D293777A9439B5_8DCFE007B2E6360A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(F)(F)CO2
|
1563F6AE2A6B1442_56EAE0D7A435A99F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C(=CC=C2Cl)F
|
D4F0FB597A7351EE_0D08A62AFCC04D3C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CS2)Cl
|
C09025D0A5D6CA47_793E84CDB90924E5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3CNC3
|
1FAE5DE1C5F20800_B8691CA5A37BD172_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCCO2
|
4429B752384197B0_3D2DC41710035843_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NC(=N2)C(OC)(C)C
|
E70361EF24AE2723_264378C661F0851B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC=N2)C3CC3
|
EE1BE5C8A977198F_A5077A7FD36BAF12_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C)F
|
6686E690A70E7C3D_0A773307A5477A56_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(N)C2CC2)C3CC3
|
8E5D0DB89FE60A0D_3FBF36C3BAFD0C3A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CNC2
|
F5DD12A89F81AA9C_707ABB6928AE0585_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCN=[N]#N
|
93D1BD3FDD0C0877_4B640156E792C5D0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CNCCC2
|
501F0575A30D0E7A_D9EF88167114BD90_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2COC2
|
5D281852D597E932_EF045821DFECDF7C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CBr
|
C17EDA00E0A1717F_34CAF7D73AFFDE39_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)[N]3C=NC=N3
|
C32B4FDB171150A5_4F572C72C47F8E95_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCN(C)C2
|
7BAA85A7548DC037_D9364A926FD38E76_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(F)(F)CO2
|
4035647DA9FD079E_C2E09FB564BB3001_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CC2=C(C=CC=C2)C3
|
5FBBA93D3F3DE93B_258BE7F188F6DB68_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC3(C2)CCC3
|
ABDFD0E108601B4A_4DDD27AE68B4C144_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N2CCOCC2)C(F)(F)F
|
59D30078725A6FE8_7B66B7787714FA6B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCOC(=O)C=C
|
EEC2901A0E140735_3D7BD9BF11DC6F27_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C3CCCO3
|
ED3B24C08F4225E3_CC523B17098E3C7E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C3=CC=NC=C3
|
1DAE5B2D0BE069CC_A348E81E3AF237A9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C(S2)CC(C)CC3
|
F5738C0F6FD6BF54_0EE2B532776C07C2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3CN(CC2=CC=CC=C2)C[C@H]3F
|
05199F8E2AAC3EC5_BFCFD2BADED55D20_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCCCCCC
|
0717EAF66AD036E4_6EDD6B61254192B5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](CCC)(=O)=O
|
CC896F13BEBD1166_F8D68A4B9EB5E6E6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2
|
6DEEDABE1EC3CD62_9F57381221A9C414_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NC[C@H](C2)F
|
781D5406EB65B90A_6709691D66B3F2E7_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(C)(F)F
|
5A6396A5E647B25E_D9424EB34C535519_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C[N]3N=CC=C23
|
813974BB2488D32E_7174F8DA3C12481C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C(C)C)C
|
414ECD7C598A8F79_5CED86287CC28E4E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC2CCCCC2
|
8C9DCACAAC8E282F_621A5575BD9402DC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C2=N[NH]C(=N2)C)N
|
C820EFCF9C31F2D5_2571BB7A51169DBB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCO2)C3=CC=CC=C3
|
C2F382194AD78834_BE3DF28847290F2F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23C[C@H]2CCCN3CC4=CC=CC=C4
|
61B04ED374455B1D_2A6F934C89C326F7_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=C2C(OC)=O)C
|
FB830EEF1AE3A5A8_3050BEAD545977CF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(OC)=O)(C2)N
|
964C46E7F18C7B40_F928999F55554D1C_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C(OC)=O)(C2)N
|
964C46E7F18C7B40_54AF9D1622B12803_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)C3(C2)CCOCC3
|
7CA98AE0D54727CC_4CEDF63271014283_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C3CCC[N]23
|
BADB446AD36FD3D2_6B97D90EDBB1C075_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NC(=N2)N3CCN(C)CC3
|
D60F058C3740AAFD_07304BD61CC353DF_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)CC=C
|
4A425F2A3A439AD9_D9E86A81FEBC6130_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CN2)CCC3
|
A6558D7C9D372E32_37C9391E3B5B405F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CC2
|
1A6B7BB36E46CAE9_5F490C620A26A2B2_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC2(F)F
|
93EA0E9A84C5B7BD_AD6219695195855F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C=C)N2CCCCC2
|
51A3E47937E3260E_5F8E1D26F667A27A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)C
|
031A9FC1F839D60C_BD57BB55B5747DC8_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C(F)C(F)(F)F
|
8082DADFE209A9E6_3B228643856BBF63_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2C3CCN(C2)CC3
|
B9DBE4C7B201F495_85C998D276216004_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC2(C)C
|
309ABAF071D65DF2_7054A257E7D979AF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(=C)F
|
528B7E317801DC19_8DFBCF499841F0A3_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CNC2)F
|
A01D1A563352C4D2_4410A4C4A8B7A741_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCN)CC2
|
9B1B3B2D9DCA9216_B4572D2E9FAB3D3A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNC(=O)O2
|
DF56CB36D76B59CE_DA2BC4A6116A74C5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C[C@H]2CC(OC)([C@H]2C3)OC
|
6C0AC6D9F7AEF027_EB1F0B1724B0A277_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(CCCC2)[NH]3
|
B3FCFE11961361C0_ED99CDF7115EA961_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(C)C)N3CC2=C(C=CC=N2)C3=O
|
CF3E7C31627089EF_8B696DD4FDB76C56_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCC3CC23
|
138CE1A7006C6509_1D7F5C3BECEA4B82_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCCN2CC3=CC=CC=C3)C#N
|
56987273251E40BE_AFC017C60B7FA05D_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NN=C(C2CC2)[N]3C4=CC=CC=C4
|
DEBF56758DB57D74_649302BD25ED8CBD_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCNC3=C2C=CC=C3
|
F2354F582CA2EE70_BD1961C60ED316B3_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3CCOC3
|
D3CE1F3D2C288D4C_2323810F9ECEA8CA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2=CC=CS2)CCC3
|
AE8EA3E81FBA2AF2_16040A470A299FD8_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)ON
|
22E9741E615BA6DF_4CFD29D1A435FCD8_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=C(C=C2)F)Br
|
4B9C8D57AF5AB345_B15B9ACD2A20E4BE_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)(CC2)C)N
|
B4BAF8A9F97BA901_2F44ADAAA2FBC1D6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3C2CC4CC(C2)CC3C4
|
C578FE6AED6F3B54_F6A563574ECC86A5_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2(C(OC)=O)CCC2
|
B42B65CBA391C345_7D2CB3B9D93A133E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(S)[N]2C3=CC=C(C=C3)F
|
62A0C4FEC5E95301_AB4E43ADF52F16EC_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@H]2C3=CN=C[N]3C
|
5D7717165FC68DEF_BAFFB592102C811F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNC2)N
|
EED2D70E6DF65A31_FDE4CFA1949AFD67_6031_DP
| 19 |
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