smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)C(F)(F)F)S3
|
DB7EA35715F2407D_54FA24B27DAC2D52_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC(=C2)Cl)Cl
|
0D34192FF555C01F_3A88C0FBF2DB6641_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)(C)C
|
65AED91F57F0396E_13D8FBC4C0536645_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(OCC2=NC=C[N]2C)C=C3
|
46D730CDA55A901D_E1384BC02C7288B5_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C[NH]N=C2
|
525CE0CC108A0083_777F838C3331C0E8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCCCC2
|
81DCD4BD59490B84_E8DD725CB8E92A84_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OCC)=O)CC(C)(C)C
|
4FD26CE66DB1198E_33D7EA4DCCD85D5C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(C)OC
|
A7FAED3CF84355B9_0C3ED8DE6E4483FA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C=C2)Cl
|
853AA84939B2A4B9_2981718592334E34_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C(=CC=N2)N
|
D417E69993E9C981_47E37C78AC96C9D8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=C(OC)C=C2)Br)C#N
|
EC570E5E0C83BD73_334B287D82A840EB_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC4([N]2C3=C(N=C2C)C=C(C=C3)N)CCC4
|
DF40AF4F126E2FC9_5CE6E2B154C7CDFC_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[NH]N=C2C(F)(F)F
|
F453CEE504FDE12D_E7A3033113E64965_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=C(OC)C=C2)C=C3
|
FA0E54FA5A2E54A9_AB27263C018C9465_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=CC=C(CN)C=C2)CC3
|
C5DBCEE21B259589_310F565D5487D1F3_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=C(C=CC=C4)Cl
|
F047C183C043259F_07FE41972C6041EB_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3CCCC3
|
1F8A72971A147C37_FEBAA206D10630F7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCCC2CN
|
BCDDD83D7056D85B_6956C4E1239D6D93_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC(=C2)Br)F
|
D4BEE2332BE7B042_AADDA8F0B378E12A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=C(C)C=C2)Br)CN
|
6C43573BBB1314EF_8350F52260DF8745_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2CC)CCC3=CC=CC=C3
|
C90456820FD29F4B_5D9FF981D5983CDA_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC(=C2)Br)F
|
D4BEE2332BE7B042_1FFF0976F462285E_6031_DP
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C2=CSC=C2
|
770A4F728E3E5D42_1DCE26DBCBA6E119_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCNC2
|
15FC6DFE93F6C7B1_3E79BEEE9775C566_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2=CC(=CC(=C2)Cl)Cl
|
9A8F00D70CDD2087_33AF1D83C358F7E1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)C=C2F)F
|
9A9DA4C918769DAA_0E90821FB7F08BED_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CCC=C
|
E292A787CEB38771_1A161D096CB2DD1E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(S)CCCCC2
|
283F3C2961878DEF_28CF5B5AF17CDCFB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CN=C(CCC2=CC=CC=C2)S3
|
34D98465F8A6BB44_CADCD3538FF56DD3_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC=C(C=C2)C(F)(F)F
|
3148C7CA205C5BCD_2D2EC0F29992D088_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=CC=CS2
|
B9BB078127EA205A_9FF2AF62A4CF72DF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=N[N]2CC
|
2E75148A035BF5B5_011DAD82AE6144D4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2C(=O)C=CC2=O
|
CDBE68FC9DD9CB53_4BAAE01699B899FD_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC2(C)OCCO2
|
481E7782EB3F215E_51BECA7BACE680E9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=N[N]2CC
|
6B884FCDCF7B440E_882E5D9B4AA15A20_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)(C)N
|
49855D34F869CA7C_8611C1D653299054_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=N[N]2C)N
|
B3ABBF50CBE052CE_8347678E1927B69D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](CC2CC2)N=N3
|
E336ED5F9188836A_084F52224A238AE8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(C)C(F)(F)F)C=C2
|
925DCFA6153A7F61_A2E2BF87EA11A662_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=CC=C(C=C2)Cl
|
4F6657253038A12D_201547EE74758AD0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C(C)C
|
AB141DCA36CC39DE_07033D191EE9824F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC=C(C=C2)F
|
A9CD8C3F67486B14_91462F550BA0771B_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(F)(F)CC2
|
8EF3BF800CBD585B_3656A8135F4CB5F9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=CC(=C2)N
|
1F98BC62711C458A_6BA2BDD84F22D3FA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N(C)C)C=C2
|
72CA3C526BCBFF1A_CC8BAB3888BD417E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)OC3=C(C=CC=C3)C#N
|
C4D2FECA22971130_9177E71B8B45CDD4_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCN
|
EB8175D2DA672AC7_6F7E8C3A55119FDD_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCBr
|
BB65587D40261D3A_3266C312B448168E_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)Cl)Br
|
C967E84A57DEEB3E_39C3E5ACA4E3BF5F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](C2=CC=C(CN)C=C2)(=O)=O
|
09BF4774FA40D778_8E303D3CE208B5F1_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CC3=CC=CC=C3
|
C9B723E99B85AC2B_0E93ED9F3CAE9DF1_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C
|
8655A7F1E1B4212C_AEF856005F62F62E_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C(C)=C)=O
|
5154EE03384C1452_99F24F73E726168D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C=C2)Br
|
2D702B76C3DDD68D_21387CADFDBE11DA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=CC=C2
|
2394038612F7703B_C6F85BDE4128FB89_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)C2=CC=CC=C2
|
A6B06EB5FEA46650_3B095AA8344EE961_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCCC2
|
06183859353C989F_B1976AE8B87CD803_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)=S
|
0E0815ADD896827E_076A4245288A951F_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(N2CCN(C(C)=O)CC2)C=C3
|
1EF6199136C9D018_8E2DACD24C4F18DA_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(Br)(Br)[N](=O)=O
|
DCCEC85D2F787F09_EC8820B08A833B7B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](N=C2C)C
|
B22223D9A2B51182_B9C209C89E5DA435_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(C=CC(=C2)Br)F)C#N
|
9A0799CE9C664788_4300912E3E637151_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=C(C)C=C2)Br)C#N
|
BC35598A1DE555B7_75293C713FF40B00_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOC2=CC=CC=C2
|
4D0F403EA5E13E81_A73A484ADDF39A04_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)[S](C)(=O)=O
|
8D2A5FFA93CBAFAF_3A6038298938C28B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=CC(=C2)F)Br
|
E46BE3700F748DDA_6B4F300DAE0C4040_6031_DP
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCC2
|
FE4FC1F30C8CC018_4189B0FE08FB7571_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCN(C)C2
|
FDEB075DC6CDC8FC_DB5AA0013FACF308_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(C)C)C(=C2)C
|
262BEE3A56A141B9_A5FEF656602905BB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC(F)F
|
73E54D4D3A3EB783_598F60F875D592FC_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=NC(=N2)[N](=O)=O
|
3FAEA5C98AA7C3D0_52E6DDF49C41B4E3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)C#N
|
14A16C637E69ECB7_CBCEDC8B338F3BBE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C)C=C2
|
DE9C00014FC82316_88AD00E5506162B5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCS
|
2716AC8391758D6A_06F29FA352424B38_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)OC
|
BCADAD1759663529_DA23DC9652AB2AED_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=CC=C2)Br
|
BE38CA81201AE43B_B830957B569257EC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C(C)C)N)CCCC2
|
FFA9FCD3FBCA5779_92F9146A252A443C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2=CC=CC=C2)CCCC3
|
D59E456F382B34AD_A896FD51314320C8_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCNC2
|
A52311CC882D1425_08626034ECE8BA83_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C2)C(=O)C3=CC=CC=C3
|
3E7CBBE6F9F6F3F9_0405304537C74E34_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCNC2
|
37DB1DAF67D24B26_4A8FC319CE9D5AD4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@H](N(CC)C(C2)=O)C3=CN=CC=C3
|
0819BB48FF8FA729_7E227C573C3F5715_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCC(C)C2
|
89932A7E76F0C7AD_B6C100C646D6B8F3_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=NC=NC=C2
|
CF77FB7E527CB775_A0F2F444D7B8A034_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(OC)C=CC(=C2)Br)CN
|
FD099598E5F9F656_68253F5F8F6E11C0_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(C)C(=CC=C2)Br)CN
|
F7B4E80594C39699_C2334D06719E9EB8_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(OC)C=CC(=C2)Br)CN
|
FD099598E5F9F656_BC513048A1259A98_6031_DP
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Br)N
|
302834B7C49A920A_A961A21555348BF2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)[S](CC)(=O)=O)Cl
|
10C8EF44B46203A7_24C3346954C58C67_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(S)[N]2CC3=CC(=CC=C3)F
|
1F62F63258670B43_93CD92CC1C287B23_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=CC(=C(C=C2)F)F
|
F43E6E025C30DEB0_7DCFE4AA76F1AF75_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](C)(=O)=O
|
5CDFC2D62D125353_C02ACB9D274736CC_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=N2)N
|
338D128D3E1C68AC_3040E5C076D00CC3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNCC2)C3=NC=CC=C3
|
642B89E6FBF9DDA0_4E83A473ED2DAA48_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCC[C@H]2N
|
0B098AD80778C815_A7F25C9ADCF91969_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)C
|
82FFC619AE30C880_3F4E91CA0AB84F34_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C(OC)C=C2)CN
|
1DE53039A065ABA9_FF37A23941730DFB_6031_DP
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CC2
|
0359077A8E601F61_52C4BD03BD3416D4_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=NC=C2)F
|
7F9290473B16FCE5_E9B651CF57A41AB5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N]2CCCC2=C3
|
27D6F719D38143BB_119614B51CF4F18F_6031_UN
| 22 |
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