smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCNCC2
|
E4636E55B7FACE1B_D4BE4701D51B38E7_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2CCCO2
|
C866131C9395C671_245B75DCE1B619F0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(OC)C=CC(=C2)Cl
|
0CCE0483419CCA87_D6FB57699BED75DE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(OC)C=C2
|
74A19729CEC67CFB_A83DF92A838B94A6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC(C)CC2
|
909540854F44C492_1242D5E28D5A9967_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)C(C)(F)F
|
DA6461C671D37161_D51FE9EA25DFC13F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC2(C)C
|
8303AA3AFCEDD9CD_FEDF928DB24BF98B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=N[N]2C)Br
|
32FC2DD40B239F36_089805B3B66BE10E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCC
|
947903D227576487_17B7004E9A0FC8B2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@H]2CN
|
58587B95B8640B7C_3DB44B80596D5A03_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(F)C2
|
B1F81F6870149BF3_A1169D763F35A1CD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(CC(C)(CC2)C)S3
|
DF17F6E540A40CD9_DAFC427E380823D5_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC(=C2C)C)C
|
271E26FAEC260445_0044F3BE0A6EBD12_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OC2C3=CC=CC=C3
|
31A9B15C46AE0F04_DF88A1D200FEE08D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C([NH]2)C(F)(F)F
|
03E4312E07FC042A_E892156FEFCA4201_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3CCNCC3
|
1F364BA8514D346C_AFF235A541DC4395_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCON
|
2F8E7F2800D22F21_66BC57B9C75060C6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3N[C@H]2CCO[C@H]2C3
|
DCEFD0EDB25DA4EA_5DBEDBF35810A5A5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(OC)=O)C=C2)C
|
F19EF442B00AF976_0F4C7DF0CB5FCA64_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)C=CC=N3
|
ADD3DFCB404B9D00_CC185B5E64D7C5DA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC4(C2)CC3(CCC3)C4
|
67969F1D9B060BE7_7D6F6F950827449F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCC[C@H]2C
|
BAC691CD4415BAFC_79CE1787EC2E506B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=N[NH]C=C2
|
921644525120C64F_DC3D85CCD092BEDB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(OCC)C=C2
|
1ACF8F3CA6A4A643_51D188FB12B53090_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C(=CC=C2)Br)F
|
9CEED5FA6BDB303C_F81AEE6C3D771CB6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](C)C=N2
|
8C9293698B0F09C0_5FFDDAE8BA76715F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=N2)F
|
1D0B594D9DBF7001_1091E697D7777697_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)F
|
524DC717E545C883_3002B3CAD8162A9C_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(Br)S2
|
4DBF32AB63CE871A_FDF069A30312D962_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC3=C2COCC3
|
DAE84C54E4B89952_028CEE69E35B5187_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C2=C[NH]N=C2CN3
|
C9FD4CEFCEBF3DE4_9138A277B7353D5C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3C[C@@H]2NC[C@@H]2C3
|
50AAF76F402C1A04_422BEDC15A8CBF9B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CNC(=O)N2CCOC3
|
46194879E8612442_3499A877ACAFAE4B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(OC)=O)[NH]N=N2
|
5D3E97584156DC4A_6BE89E93B6AED8B5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCN(C)CC2
|
C408C073739A2398_8D57EA7C56E13C5E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NCC2=CC=CC=C2)C3CCC3
|
FD42AFDF5D29646B_02169EE209D5A767_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2(CCC2)C#N
|
7439A2285C720E29_75801FCCB6B0FDB7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2CCCO2
|
19039A4B3CDC8F14_E9513BDCB735CCF6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC)(C)C
|
54083EFD67AE8398_D93DDE3CB3F941B5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2CC3=CC=CC=C3
|
1F193C848D2B1173_514E48825C481C50_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CN)OC=N2
|
9FF0362776F7E5C7_E9C043DC1C33A229_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC=CC
|
93968666943CA2F1_5ABFF074EC73ADEF_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)N3CCOCC3)Br
|
B0B165E0E4CDB377_C499CF9A6286C7A6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)OCCOCCOCCOC
|
088996F3FC599BA6_B7598AB4E4B3D949_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)C3CNCCC3
|
779CF6FF934755AC_270667062A7D18B2_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)CCC3=CC=CC=C3
|
A5F14D291E0739C9_20BEE5338825115B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)C3
|
1B5C7C0E5384FB3F_018465FC9F47F310_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23COC(CN2)C3
|
0DFBD4F4529DCEB3_50BDFB7C35224FE8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC(=C2)Br)Br
|
A1A488A405247845_A1FBD009DADBDD6A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)OC=N2
|
72B26765856278D7_0EFF2EB613049366_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H]3[C@H]2C[C@H](C2(C)C)CC3
|
79E60318DAF1E515_E35992741DDAD58B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNCC3=C2C=CN=CC2=CC=C3
|
53FB32EFD371253F_FAD111C9CAFA2103_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23C[C@H](N)C[C@@H]2CCC3
|
E6050F697254D075_B218608A1849499A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)F)[N](=O)=O
|
F6770A9345586B6D_1359CA592A5F0287_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OCC)=O)(CC)CC
|
FD2FD6D56DDD0FF0_7ECED53634FB84DD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCC2(C)C)N
|
11907A115E4EE5B9_DD86AE9722B03D01_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)CC
|
0D5DBE8CF8EBCA7E_5FEB15DC81249F08_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=N2)CC
|
997E1CF335C0337E_8784D2A96B380FBD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC[C@@H]3C(C)(C)[C@H]2C3
|
DA99C912C6E7DC84_04FAE0412E7A3B34_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C3=C(C(C)CC2)C=CC=C3)N
|
49C87A2005F0A227_D8F4891F5EA0BEDC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[P](OCC)(=O)OCC
|
B9D542EB594531BF_305F91F83ADA4B91_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=CC4=C(C=C3)C=CC=C4
|
5592F5FF4A708736_2076948275BF6644_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCOC2
|
A609C7880F1EA46E_1B1DB0F8B949A1F6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(=C2)C(OC)=O)C
|
AF2313A2EA1E3829_9CD043C2EDB4B256_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC(=N2)N
|
0EB3F7854DBB3E58_ABEB7729E32501EF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=NC=C2
|
C3C8CB4EA03D3FD7_FC4095C86524D10B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(=O)N2CCNCC2
|
B16A51CFB6FEAE8B_716EE8211AB7168E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)[N](=O)=O
|
6747FF7E339B32A1_BB7BFD8851B7F01D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C)(C2)CO3
|
89EEF246141AEBC1_6C2BD687153B723C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2COC(OC2=C(C)N=C3)(C)C
|
E9BE80D513CD862A_F53913B8192C5EE7_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(ON=C2)C3CC3
|
1D2512C50571F072_703BB3DCC2E93132_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCCCC2
|
5E44FD42D6B85C44_DB3078D4EF82CB92_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)N=CC=N2
|
612762EC2C78321A_8A3DBE51D7D4F598_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(F)F)N2CCOCC2
|
D8FB95685E1A6DEB_4C8B0578C089EECD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CN)(C2)OC3
|
1403FE8DAEE72255_0DE2D487F1ABFF9F_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)N(C(S2)=S)CC3=C(N=C(N=C3)C)N
|
3D60AFEC3B2FBD32_B0394FC19CEE80CD_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(C)C)N
|
7146A2971348C542_C8B8D056F72C9912_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2CCC2
|
85BECEB83BCE38F9_15F233D95F2FD6E8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)(C)N
|
D9A3ACED40727D9F_24D06EC87DCC3AA3_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC2)C#N
|
0A7E0335857E5730_7D55D1B4AEA99AD3_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)CN
|
92B898A7827047FE_663C0F4FC2D7ED78_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(O2)C3=CC=C(C=C3)Cl
|
BD8A5BD1A47AFABD_FD12F48D4DB3645F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)C[S](CC2)(=O)=O
|
7ACBD9BB44A248BE_F34AF9BBEBEFC4AE_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC=CC=C2)CC3
|
8B9C18E6637C620A_256BADB12E62AE91_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2Br)Br
|
6931071F4F9295BD_C09106AF2F0C6AB0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNOC
|
397AFEE5828E65FE_F62BD69AC849AE8D_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C([N]2C=CC=CC2=N3)Br
|
56B443E88904BCCA_7397BD5E3A536BCA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)OC(F)(F)F)Br
|
F4424381DA61F93F_5815B3A1D6FF82A5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(CCCCC2)S3
|
EAA14269AD808206_316062EDAC282A5B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCC[C@H]2C(F)(F)F
|
9C99A4261E86C3C2_4D0613D58CE24F12_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(=O)OCC2=CC=CC=C2
|
51970ABDEDFFB2C0_210E1521567AD587_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCCN2
|
1C2C12301EE28FC7_E41F2B3136F430AA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)CN3CC4=CC=CC=C4
|
0247465623422500_B842070CF7CA390C_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C2)C3=NC=CC=C3
|
EB60F897AD6A9614_AD9C40D82EC3631E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCN(CC2=CC=CC=C2)CC3)C#N
|
5100BA68BD58ED0C_EBB34A386E6683FF_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(C2)NC(=O)NC3=O
|
B352A0D6C96FD057_0481A8FE44E149B8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCC(CC2)C(F)F
|
2EDB8021E50E7259_89C51257078B5270_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CN)(CC2)OC3
|
B118739D304B39AA_F383948995ED7BA1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCCCCC2
|
33F3B66A30C226A8_E066DA3A2879D2B9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C[N]2C3=CC=C(C=C3)F
|
E8BEE2DC15DB3015_99EC8599BB229878_6031_UN
| 26 |
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