smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC[N]2N=C(N)C=C2
|
8A54068E02F0975C_F21E69FF4942AE4D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=CC=C2F)F
|
33DE3FFD11BA26F6_B87601F15C684C5A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CNC)C
|
C36822358E2D0A5D_AE729EE122F377F6_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)N2CCNCC2
|
3FBC2B239560DA16_85655C231B3DFB00_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC=C2
|
0B0F431873CA4473_4E3C1C701D34D822_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C3=C(O2)C=CC=C3
|
A3D97019E7588C9C_1BF47E6E18AF90EF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(CC)[N]2C
|
CABDDAEAF8945090_CA48048484A5567A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)NN(C2=O)C(=S)N
|
7DAC86E0FFBCCC2A_5164B77CE950BC6E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC(C)C
|
FF768E699784011C_52273BC8F75D608E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(C)(C)C
|
B19CA922C3A4A0D9_5C3C2070F702D7CF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC=C
|
3CA2620D64462603_8DA7CFED45250378_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=CC=C2)F
|
A258C13F817A39D3_02B93598E60547B3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(CCC3)C
|
3F93BFD7B34BE440_48810095F82F022C_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(N(C)C(C2)=O)C3=CC(=CC=C3)Cl
|
B7E619DE98B5CE22_5AC4B5FA1CBFC373_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(CC3)C
|
F6CD85D28CF7DC23_5543CA08CC78F5D8_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC(C(OC)=O)CC2
|
56B67C1EA959767E_A390CAF99D106DAF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C#N)F
|
22E76849C96CB9D2_0C379CFB7BC9B356_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NC(OC2C)(C)C
|
3C169F0873204680_653BDD4950E6B1D1_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)NCC2=CC=CC=C2
|
29FAD6815971792D_E8FF028D46736AC4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(CNC2)C3
|
2CA2170F7193A308_B8520A87FC5E3A7A_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(OC)C=C2
|
1D01810ED8893841_EB2BF6D3229A57C0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(CC(C)C2)(C)C)N
|
29554432220DA215_EABA90201A0CFE37_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=N2)N)Cl
|
669E8094C9A3D125_025D7CA75A7D5508_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(COC)N
|
8B6DD7E3D3356FFA_2CB1BFE24265E917_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3C(=O)C2=C(C=NC=C2)C3=O
|
EEB54F049D50FB04_FD5CAF2976A48DDA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(N)=S
|
C1B2E0DF556DB996_043F4140EFED8118_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CN(CC2=CC=CC=C2)C(=O)C3
|
2E1231EC8DB42AE0_0E89CAD924AEF9A2_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2C(C)=O
|
B50153D6D3E431E5_CF34D99CC8FE672D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)N(CC)CC
|
BBDF7D1A1E7959A6_E283025C62765D2B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](N=C2C)CC3=CC=C(C=C3)Cl)C
|
6250D1E92EB6E955_B0F8906DDD6F3F79_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CC(=C2)OC
|
C2BD339DC05D3408_666DAE73E74011AA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C(F)(F)F
|
983FB44F01448817_C90B9032F6EAE449_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)CC3=CC=C(C=C3)F
|
3A26D9A8C4243777_9EB4D3029C2DA097_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)CN
|
50E05A04E85F8ED2_B12682EB036CF9DD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C3C=CC=C[N]23
|
BE51DA3819AC3B55_413045C2881E8821_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OC3=CC(=CC=C3)[N](=O)=O
|
C4993904D5C8064D_473A2440B1320EA6_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC3=C2C=CC=CC2=NC=N3
|
61D20D922FCE0ED7_771D71C970DB1AB5_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=CO2
|
285363B31FFFD79C_432DDAD364B61D1E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C)C=CC=C2
|
355484E007552E06_D93F01DBDFD1C153_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NN=C(C=C2)C3=CC=CC=C3
|
2ECCBDD29D821BBA_1E27F907A774C31D_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)COC2=CC=CC=C2
|
B283FFC5791440AA_198DD7EE7C9AEF7E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N]3C(=N2)C=CC=C3
|
486A84A96B67DE7F_1B07FFFD306464F0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCS2
|
CEBCEDA2A808CD04_956685FD799F507A_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)OC
|
092743A266A86A43_C4E1D206F650850D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N+](C)(C)C
|
21F374BDEC9B1FEE_BF894E8683BF6F8B_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC)CC2
|
460FB0C553E9BAD9_4300D53DE928687E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCSCC2
|
13ECEB9F4E432D52_CA1DD9B3B6AD1BDA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2CCCCC2
|
D43124F92327ACFE_6177DC274DB755D1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CCC)CN
|
458CCA1BCD461591_AE266B27B3468C84_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=CC=C(C=C3)Cl
|
FBB094A76175B13F_3664828CE5C801D3_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(C2=CC=CC=C2)C3=NC=CC=C3
|
D5C2CA4AC986BFD6_5EF09975FA64BD81_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(C)C
|
5E6470A7C94A6436_9B03CFB64B14A514_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCSCC2
|
1464F9ED372C129A_D03AC5E79E00A2D8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)N2CCNCC2
|
A0CC2FF7E5BD8CF4_3022493049CF50B6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OCC)=O)C
|
5C186C5B9FD4D436_476633253F8E69CF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(C)(C)C)O2
|
2DB37D600A9277AA_4EE7F82D73083C80_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC=C2)OC(F)(F)F
|
8ED2082ACC613CB7_356A21DBE946F478_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(CNCC2)=O
|
C2419C2C94DA72CE_C11FEE82C33E4D69_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC=C2F)Cl
|
95257C7FD4F177EC_A4571545B00418D3_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=CC=C2)OC(F)(F)F
|
223C1CB9968469E2_3539BB9FC053A290_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)CCC3
|
DF60B6B7C58C0FD1_DEB674749D219D79_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC=C2)Cl
|
471D0BF3E6900849_E4C26C6E6C44BB0E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=CC(=C2)F)F
|
FAB7B0A47F8F46CE_BBFF86E1C7C41AFB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)NC(=O)OCC2=CC=CC=C2
|
D83BFAD3AD448F3B_AC5BF16B8858DCFC_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)(C)C
|
7E6622BEA1853EEE_1FF32108F76581FA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)S
|
84BF240B4A3CABCD_09AA3137B07C7644_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=N[N]2C=CC=NC2=N3
|
110DAA65EC3AF42A_31FC4C814204FA50_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCN2CC3=CC=CC=C3
|
259C93E09E5C36A1_A0F921A47338C60D_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)Cl)OC3CCCC3
|
78A9E07A07ACFFC5_C60B81C79390182A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CC(C)(C)N
|
A97B38D9F48C2D61_EBDB795940FDDD05_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC
|
EEBE2358D381430F_7488C50FE4BD7349_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)CN
|
01F03F125C912841_E9C87DADD6DA9807_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)Cl)OCC3CCCO3
|
FB88B87C97CE9F38_743F7CFDCF68ECAF_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3CCN(CC2=CSC=C2)CC3
|
C6F33FA0BC8BD505_926CC039B440D17F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CCOCC2
|
F026A3BBE9F1A897_2D0D5D03A058D9DE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C=C[C@@H](N)C2
|
7E904BAF2771A256_72E17B4F2651E778_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC3=C(C2)C=CC=C3
|
70F3FCCB4E0F7C89_C56248257A3815EC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC3=C2C=CC=CC2=NC=N3
|
A76E759FE7AD3E60_D47CD703D00307D4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(NC)(C)C
|
9AB7D0717F0701F4_E694D4C09B30D1C6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(N)=O
|
B718377B8EDF4E4A_498933F826EDFC00_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC(=CC=C2)Cl
|
1BD31E81A8CD0F35_89223C207BD071C2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)F)Br
|
FD8D3AE0C12455DB_EC74B4CC2A42E98D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)[N]3C=CN=C3
|
A97CF8864239E25E_5A3E61352DCA053E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)[N]3N=C(C)C=C3
|
34A0D467F9197662_87B9965194AD81D8_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)(C)N)(C)C
|
CDBC36D8992CFECF_22E6CD23F6C409D0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2C(C)C(=O)O
|
BFFF35C20C18E08D_FD1F3175271221C9_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCO2
|
92B53CFB668D6CB5_52EDC80548770A44_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC(=C2)Cl
|
2BD643D683A2E5A6_3550D90BEAB55F03_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N(C)C)(C)C
|
0137D048038A8091_5867FDB0E51571B1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2=CC=CC=C2
|
7FBA9AAF4C5F5D23_69FA519DBFD6F82C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2CC(O)=O
|
C4A3B9534FA9C40E_A95A9D06013CB3C8_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C(C)C=CS2)N
|
291DB9B008576811_06188A2266F456A7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=O)C(=CO2)OCC3=CC=CC=C3
|
E62E5ED0C25F39F3_FEEA5B30707CF234_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C(C)C=CC=C2)N
|
FAF9980394D83D74_862243A13A785B5B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C(OC)C=CC(=C2)Br)N
|
303B0A4413CC2C9B_D451BE919EE561E9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)N=CC=N2
|
2B4471F5C67A84EC_3CAD2479C4BE5F27_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(CCC2=CC=CC=C2)C3
|
B63B5902006A61D8_3E250DB9B34F995B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(CC)OC=CC2=O
|
848F6F0144A3251B_933513B6719B39BE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN(C)CC2=CC=CC=C2
|
3186C0ED9D603346_2557D4ED8F9C105B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(CC2=CC=C(C(OC)=O)C=C2)CC3
|
E15412B9EF79F627_3C291DC37C8EFFFA_6031_UN
| 31 |
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