smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCSCC2
|
EEB02AF8A4A92EAC_AA86BF2702E26F46_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(F)F
|
C9E42F129555CC3A_1929387611875D28_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)CNC2)C
|
A592ABC10D7ACC97_55AF78E22A3FBA23_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4
|
3039621F58F9FCFA_D04CAC63474AE820_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(CCCC2)S3
|
09FB5FA401BF43C5_97DE2E1F55D70E5A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)C(F)(F)F
|
7050553B28AEEEEE_5ABCA303C2AC9591_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(OC)CN2C3=NC=NC(=C3)F
|
E175F4F2F9AE1A7E_2B8C4E3CA52297AD_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NC(=N2)CCOC
|
B0BFBEA567AC4FD7_AADA4A92D0AEA609_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCSC2(C)C
|
27C243527846F539_C3B50ECF3B9B7FB2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)C(=O)CCN3
|
1B8E2E3FC11614DF_11FF459969FEEABD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CC(=CC=C2)F
|
991ABF0FA7FB2CAC_72BC698FC0159065_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2C3=NN=C(C)C=C3
|
A25E8FD2EA55E193_0D6C18C99FDA06B7_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=NC=C2
|
07B9DCCF48B68BFE_EE2DAD593A4EFE25_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C)N=CS2
|
104415088E5E3DA8_E686F50EBEB32985_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(F)(F)F
|
E90076E4518551F1_B7842F058ECB32C5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC[N]2C=CN=C2
|
4B84203C8057C26D_A08BD739181FFDB5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CC2
|
D5E7EA534282E398_08EC1FD56E3C065D_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)CC
|
077545F32E4C603D_31F470C4C42DCCEA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CNCC2
|
D627F3283B669F3D_B4040AA9BEA5A4F6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)C3(C2)CCC3
|
4F74267B34B3123E_7A1FCE916BD01820_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC(C)C
|
15D434AAE2D8CAFB_A0F59EC84D52610C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C(OC)=O)C2
|
DEAADCC177E05E30_53C40ACC4F5176C2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C3CCCC[N]23
|
84AEBCAFEFD5B68E_E1E0CCE1CF2A6C3C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NC(=N2)N
|
21C4D248C2A7E164_852BC15F1E1DA3FC_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(C=C2)Cl
|
CD316332C6DD1646_7E4601A8FFEA03B0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNCC2)C3CCOCC3
|
741B6F929325A00A_7B4F747E4DF8A8C9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](CC2OCCNC2)N=N3
|
FB9F149E7C7DD270_67A5E441073160C9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC(=CC=C2)F
|
E0529F07F52C2BC8_AAF3A21BC9148EAF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC=C2
|
3A3EC60F4A6B7809_EA78C00259EA6A33_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2CCC
|
F04DD8BAD3A41D8E_9F94D962CEBC752D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(C=C2)Cl
|
8C7E547728DF16C3_D305823975F682B9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C3=C2C=CC=C3
|
1794B8929DEED6E9_B04FB4B482616B8E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)(C2=CC=CC=C2)C(F)(F)F
|
4C2255DC7FB52C1E_0C9928BB8BF84BB6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2CCOC2
|
1B34508DD4106E12_C10F6CC769C0CF44_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=CN=C(C=C2)Cl
|
F658A26C99E14C1A_8245A97375F5CECE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)C(=O)OCC2=CC=CC=C2
|
578B20591CF309AA_97A931F6199051FE_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2N)Br
|
CEE3A4C3F0ED5507_F109A8BA00C71902_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CNCC23COC3
|
104F8E6979BFEBA0_B7EE61AE4F0FCA1C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCC[C@H]2N(C)C
|
57ADD932191093B3_161089029A384128_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3N[C@H]2CCC[C@H]2C3
|
A01D931B454BC547_D652FAC222338C39_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CC)S2
|
75D3D43493166C02_737B3741126EC728_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(CC)CC
|
F3ECA53EF27A947D_7AA67B7FCE6FF37E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C2CCC(C2)N3CC4=CC=CC=C4
|
F6A4D43536169EB7_2BA6CCA05E22773C_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@@H]2CNC[C@@H]2C3
|
7A6FE465DB6B9C63_7CC235B3964C4A26_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C([S](C)(=O)=O)C=C2)N
|
8D15FE413A480943_467D3EA9D03EE8E0_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC=C)CC=CC2
|
885EF1DA206B8E48_17B698506323B0C8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(CCN2)CC3
|
B3A5E8FE4ADF6793_14FF3BFA5322EE01_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(CC)C2
|
E7347E854FAA50AE_10E29BFB1EDF77D4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(COC[C@@H](C)N2CC3=CC=CC=C3)CN
|
BD696FED1C445522_97279494BB0AB855_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]N=C2C(OCC)=O
|
D825144009B2B778_F6C9B703A7452D8C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C3=CN=C(C=C3)Cl
|
7C0DB79D73B4F586_942468927EAACBD5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2I)C
|
18BABD46465A6E08_FF60DDBF8AE926E3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)N
|
CB981F000BB0EE65_1A56816F91DFA892_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2=CC=NC=C2
|
00F378DE16F2BEE7_7B194AB67EADD125_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC=CO2
|
819038D383BD3E1A_73B5D9751CC3FE94_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC2(F)F
|
5FA1F306F2CF1AA6_87C197DC0CA60416_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CNCC23CCC3
|
EF1F1F48989DB786_5E0EFD072D6B36E6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3[C@H]2CNC[C@H]2C3
|
4AE7929F254D929C_22CECCA62CD33FE4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC2)C3CCC3
|
3C67BAF221DE2880_6A7DF7E6BAE9A0AF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC(=C2N)Br
|
036BEAA93A5FE308_8E2E9C97130D867B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)C3CCC(C2)CC3
|
F07F8F9FB84787CE_D3AFCE7D88C688E3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]2CC[C](=[CH2])CC2
|
686AF0190749CE87_BB0919A47F352381_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(C#N)C=N2
|
9DE5DEB4C6C6350C_9643C42007C2F007_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC23COC3
|
1C0F0B89896D493E_21156F43293E82B1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OC3=C(NC2)C=C(C=C3)Br
|
DF2856169E90ABA4_A9A1302A47569C3F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CC=CC2
|
536FA0BFBDAB2738_9BBE62D16EDED98A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C(OC)=O)(C2)OC3
|
C8E2FA8FDE8EF347_877F8ACFD3CDD059_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)CN
|
CC2ED48B7D2A45AA_6461D3D1CC2FB19E_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)CBr
|
1C9062FCAC67D97A_647669FB90F0D21D_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCCO2
|
D9232339098D4435_00603FA51E43C1F4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)(F)F)CC2
|
2366C9EDD7BAD749_D3F256C81E51A520_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](C)(=N)=O
|
7C449A8749046192_12E65272B7648C01_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)OCCOCCOCCOC
|
0858021F82F84969_F8A28043A7738DA5_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(S2)C(F)(F)F
|
70692FD9064067F8_9F664F893B3D4117_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC(=N2)N)C3=CC=CC=C3
|
24CF351E4F3EA382_8054579210092B0A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(CN(C)C2)C=C3
|
BF166DDF59DE3AFD_E59FA04031E3485F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCCO2
|
3D0A13636A4FB7E7_13539F1189A71530_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)CN3
|
7F8E3E67C2596CA5_1991D7174A97CFDB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC=N2)C(F)(F)F
|
6C2DB5E823392F65_6972D2B9864B49A4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)SC=N2
|
C325FF647698CC67_E2726C968D781CB8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2ON=C(C(C)(C)C)C2
|
DF0F1ECE1E3FADEA_A359012ACB2C455B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(COC[C@@H](C)N2)CN
|
498BF4A6A59A2512_450BF354321C3B58_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=CC(NN=C2)=O
|
98D03D12C890F801_2122D20DFA6CBC5D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2OCCNC2
|
2CD54DDF83F708FD_A2780E45F46CE1CC_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=C2N=C(C)O3
|
2E6A9FBB65DA6E58_C2FCBD2E69133CC8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCO[Si](C(C)(C)C)(C)C
|
A0C41F560E2FCED7_90BA6CFDAD7B2B90_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC3=C(C=C2)OCO3
|
F5AD27192E3CDE19_B248A9B332A48A34_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN([C@H]2CCN[C@H]2C)C
|
75A9DF49351BFEF5_92F502D46B92E331_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C2=C(C=CC=C2)OC4=C3C=CC=C4
|
8B4616F81A46A2A6_08F12F33A0641FE5_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)F
|
B3865323445A6171_86A7A740112DDE13_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)C2)C
|
1CFCF95062CBEF3F_BEE7DBB2A6A15C96_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)COC)OC
|
FA69F1769DD57C30_F2B01C8C44CE96BC_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)(N)C2=CC=CC=C2
|
A98D0F9F71C216A1_62F7BF5271D2B875_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3C(CC2)C3(F)F
|
23AA4B288E7D5BDE_37988DDE04F0999D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC=C(CC(OCC)=O)C=C2
|
1D267FC34F8A790F_E9821C2FE1792FF0_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2[C@@H](CNC2)C3CC3
|
B436513AB732DFBF_52BA8B5274D94A11_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2CC(F)F
|
36D06B4F16D3417A_7354ACDA2A446807_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C(NN=C2)=O)Cl
|
E01CE25EFC549C7F_506FFE601E6E56F6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC(F)F
|
06B45B7D5BA5BF90_E1424C324C59A022_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2I)C)F
|
2617DCB000EB8181_278388B2463E20E9_6031_UN
| 23 |
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