smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=COC=C2
|
BD41F546103FBD86_A71C9FFBCE404BBE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)SC(F)(F)F
|
D0E485A44AA2A5B1_51E78017CA035B17_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=CC=C(C(C)C)C=C2
|
1C838E1934A12B4A_A6B37FDFED16DA84_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2CC2
|
F364BDDEF29F207D_C31FD906E08082A8_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OC)C=C2
|
CB828AE4D4C07471_33369EFB5B30EC29_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COC2
|
F565D82D4D787320_AB9D142FFAFD6F16_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(NC)=N
|
7F9943717740A1DA_5DF0A7E9E9B66346_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC(=C2)Br
|
691CEEE29E883E58_F53FECC558601AA0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C3=C2C=CC=N3
|
0F7C448B8439F386_1EBB7FCA402A3D1D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC=C(C=C2)C(F)(F)F
|
BDE8B8FE8CB6CCF2_DDE6D3456F92E06E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC#C
|
B88817EEEEB87BCE_55CFA8314C2EE61C_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCl
|
13DCC2D531A7FB6D_A91B7EDA6C51E322_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOCC2
|
6FEDCEBC753F1A4B_171CF74710FE8886_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)S
|
7F236257334EC8D8_CC52044DF63E3E2D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCCC2
|
469A8EAF5A24BA21_7839CDEB58E43DEF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CC(=N2)C
|
8C98FB6BBE4DD12E_6D3F67E69AAEF29C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)C2=CC=C(C=C2)Cl
|
768F5150340DD2C8_3DF395AEAA1422DB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC=C2
|
C9D1A01A41EF4C02_0D5D10DFEF48897D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCCC2
|
18E2DA5F1AA113EE_A4F1BE6F8E93E356_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)OC
|
D01D2304B3F79433_7542D0A271F18C09_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=C(C(=C2)OC)OC
|
CC1C3E7FC55F841A_93EA61B14F7B61D3_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCl
|
EE4EA45D3B79E355_49025FDB1D31C9AA_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCCl
|
86AC7D98060CF550_6CB49FC39C7A2EB5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCO2
|
B8F66284B7919C7F_3D848C78E60814CA_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)N
|
77CF451D82A1E235_0395BFCF83C54019_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC3CC2CCC(N2C)C3)=O)C4=CC=CC=C4
|
EC49F9246CE7C1BF_B950568BE02A0CE3_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=NC=C2
|
0D8DAD6DB21B61CB_1E0C02440B067B62_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C)C
|
680F573E7D697971_D43AA6928772FB77_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CC=C2
|
FCAC616666E2099B_23EB9B8C4598E92E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2
|
6DEEDABE1EC3CD62_B6481B13E5D32A98_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCN(C)CCN
|
131A859C3E614BF2_F74EE00030CFB646_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#N
|
4C763C18B97304D9_07E1F04F2F36C58D_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)F
|
C50205BC1466DE40_542715FB75B3C21F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(C3(C)CC3)C
|
500917007185F1C6_BA76E386D1358118_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)CCC2=CC=CC=C2
|
C0EB490FC750AD9E_0FCE9835F72D59FB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCCC2(OC)OCC3
|
FEABABC7FD7D060F_1A3861252416F4C1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=NC=C(C=C2)OC(F)(F)F
|
AEB4019C6AE68211_80D1E74879082709_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCC
|
BF346595C8B895D1_9C12018487E6E6EB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCNCC2
|
94728B4E08DDC4E7_BC0FBEF3A8F32243_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)O
|
A44990075FD6BBA3_5B4C86D58CDF4BC3_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCC2=O
|
1DAFA2660647085E_AFF671180D1223F5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCC(CC2)C(F)F
|
C6A5F8A50DD78602_51C2DF0FBF39FC0A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)C2=CC=C(C=C2)N
|
69381BB76A3167AF_51B925309067E87A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)C=CC=N3
|
08AD3709EF9CCC1E_21C68FCC6702A6AD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@H](N)C2
|
CB2340483F093175_E7512AD17F440711_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)N3
|
877B9126EF25DA2F_B1E9894656F9956E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=N[N]2C3=C(C=CC(=C3)Cl)Cl
|
CA9635294B8268A8_7F4DE0572E7AA13A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=CC=C2
|
3D92B3EEB9436A7B_883683D20429F0E0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC)OCC
|
63E1CEA083F2B5CD_F46895F334F4D13A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4
|
D49FA32EF5CCA0B0_8523E56A66B62B19_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C)C(C2)=O
|
0E4A764EF239B25B_B6D925B59804405E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C2=CC=CC=C2
|
39DA219BCDD07722_588C9501A03885BB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)CBr
|
B136E1F60206E627_F7D6BBF9A3D845F1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2C)C
|
A3411F7845281EBF_866857D2294C4CDC_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=C(C=C(OC)C=C2)O3
|
EBBB6399DD4AF3CE_7F9BDEDE4D219F84_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)OC(=C2)C(C)(C)C
|
E8FCC893237161CB_E07B98186610AFB0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](OC)CN2
|
7744937E612F98BB_218B171E61814CCF_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC(=C2)C)Br)C
|
8F3FE43E4A7F85D5_FD2495CC5860735F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C(=C(C(OCC)=O)C(=N2)C)N
|
CF232A205C3F9755_673F5357C62D48AB_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CCCC2
|
C6E605340C125396_8FCF5A6FD4745E67_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](N)C3=C(OC2)C=CC=C3
|
EB5ED1993265C568_A31782653B10E1CF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CCNC2)C3=CC=C(C=C3)F
|
816B514ACA0A795A_FBBB0D69DFC54611_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)OC(=O)C(C)C2=CC(=CC=C2)C(=O)C3=CC=CC=C3
|
933E153213FAB3C8_6474B5BFFED59909_6031_UN
| 35 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCC3NCCC23
|
DB346B413A44C17C_B994D07268EA13C0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)CN
|
25569BD790DC24C4_C19A6C1282B6EC00_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NC=C2)C3=NC=CC=C3
|
2D2E0E56C0AA1DFE_23218CD34FD4A6FB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C[C@H](C)O[C@@H](C2)C
|
74245F1D574B1693_D0DAD4269632DF7A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C(OC)=O)C=C2F)F
|
37DDBAC9A4B1F6D8_FEFEE73C1B441EBF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CN)(C2)C3
|
F608D339E6C93EC8_BB60123C3D1D371B_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2)CCF
|
19FBD94EF6F59613_EE707D28423337A4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCOC2
|
BF3037DB07FF2F00_81D6AB7A61812BCA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C3[C@H](N)CC(C2)C3
|
3C41F7C007BE8A16_E030D3F0B329619B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=CC2=C(N=CC(=C2)Cl)[NH]3
|
CE72CCA3844BF830_8A739368674D5524_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC(=C2N)I
|
E085E881271B6D8D_6A1A8321946607DF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H]2C
|
DC3AAFCBAFC3B23B_86CF9A7082A55214_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)C(F)(F)F
|
442FBB99FFE636EE_5B7AE6AB4B71B0D9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(O2)C(F)(F)F
|
C5EFE28599AC66F9_AB8BFEE6D0AAC8B5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(COC)[N]2C
|
7FF400FC06873B12_8BE0DD5A291A4912_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=N[N]2C3CCC3
|
FA99EB1E372EBB63_01B77795BB5CCDC3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CC)ON=C2C
|
86DB0DB91ACD2916_25C28BFD38EA3BD6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](CC)N=N2
|
3FC205549C380054_A9BCC3086D1EEE91_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(CN)S2
|
9E0C088FE2D20A78_BE967694620F9C02_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CC=C
|
F7C7EF08965DF2EF_EC2B88A37F3879E7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C3OCCO3
|
5030980DDF3D0510_7656C8CC5DF2D9AC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@@H](C)N2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
|
875AB612B871C22D_67F55DFCD9D16837_6031_UN
| 37 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C2CCOC3=C2C=CC=C3
|
F6E8D16E4C844BC1_015FF607B54E374F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2F)Cl)Br
|
7756B566F953FA8D_EEF8CDE14263F593_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC(N)C2
|
1174F845D39A9441_DAC9EF3D95565EC1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC(=N2)C(F)(F)F)Br
|
F28D140D18D7753B_E5D8BBB0BC000BCC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2(C)C)CN
|
9BE76EE5C6C8B504_57D71EDEB2E3C85E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(C[C@@H](N)C2)C3=CC=CC=C3
|
7BA6127B10FF101A_6831B47AE64602BC_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCCCCCC)N
|
3A1C87B9866C9DFB_0908FBCE28211DAD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]=[C]2CC[CH2]CC2
|
CB7A31052FAE9817_47B3C971762A24BE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)Cl)OC
|
D7FC09AF12F0EE34_528A50D0ADC7FB5D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23N(CCNC2)CCOC3
|
B59D12015075E652_BA83F297FA1A8746_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(C(C)C)C(C)C)C=C2
|
5A56E3F95688B8B1_3AD0A848761EAB2A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(N=C(C)S2)C
|
240A120F42639807_AC377B361109D70D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=C2)C)OC
|
BA9C1511F8F2C84E_B44AAEA534E1E2D1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCC2
|
31FC0DD5B9D8B59E_D25DB8885B0E6F53_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2C3CCOCC3
|
0369989C2DE23A37_F9370EB3A2ACA161_6031_UN
| 24 |
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