smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=C(C=C([S](C)(=O)=O)C=C2)N
|
EF470B14F0D77215_409DF2334ECAE38D_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=C([S](C)(=O)=O)C=C2)N
|
5E29545F2FA74E91_E5526BDFB79F8F08_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CC2CC2C3
|
EECC779553D9DDC0_42DE7D0797E7187A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)(C)C
|
F343E23F0B09F737_9720552CCC2A8B67_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=CO2
|
A2CE7BC40D883B7A_2AEFD943ABE4F7E0_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC=C
|
AF0292E11F4DC904_D6BCCB1942CEDE2E_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(C)C
|
AF7E1462C243AD0D_D4100E2900839552_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(OCC)=O)N
|
9170677B43D34E42_E445FEB56CB0D61F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C3=CC(=CC=C3)[N](=O)=O
|
E7E275E632A3EA2E_0860415C6617EC7B_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC3=N[N]2C(=CN=C2C=C3)I
|
E6480150621482A6_DCFC7D5DEB30CEE2_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)N=CC=N2
|
5CBE48A6A5803A4A_D566016AAC33C451_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C2)C3=C(C=CC=C3)Cl
|
3820B497B27F88D0_C839470F116F4A39_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC#C
|
33F7C12DEF87ED90_F52CE4975279D6DF_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OCC)=O)CCC2
|
335D10AFC3822727_AD0CC6364338C8B8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(CCC)O2)C
|
085A464CF8AEC922_7B7467EBB13D4AB0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN(CC)CC)(C)C
|
F263B497B4F214CA_ECC7041F9FF4C1A5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C=C2Br
|
32D38886C18125A4_793392310387683C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=N[N]2C)Br
|
5DE54E0B88EBC030_672A7B89BE15D08A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC2(F)F
|
A808B25CB654C595_68495C509D7F143C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2CCCC2
|
81814C226F61E8E7_3E788CC929589442_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2CC2
|
AF979BB6DD7BDF41_189DB7BDA5C4DAFA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCC2(F)F
|
41C95F64F80B0368_1FF1D563B8E7B51D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#CBr
|
19E60D623B3946B0_A1BFCAE764BD4248_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)OC(C)C
|
13775535B587BFB4_870A8CE085CC1A29_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2Cl
|
271B9D91AEC69FB9_1BDAE8409D69F83B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2N)[N](=O)=O
|
72C7DAA6895014FB_B80E59E17D4BAA0A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C(F)(F)F
|
DC1ABB5E7A851698_4302AFB2122B3733_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)Br)Cl
|
F5A7A4A5112E99E7_75EEEBB7B4F7F658_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC=CC=C2)CCCNC3
|
4AAB6161F28F9037_E085520209BA3CEC_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC(=C2)Br)C
|
6EA9F12D8FDA66C5_D3CC48F5FB93BB4F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)(C)C2CC2
|
E0175E3654A16984_335BAD2C356F8F42_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(COC)S2
|
1406E56720494B86_CF2DF8FD142EED72_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNC2)C3=CC=CC=C3
|
4E6B4D505A1BA33E_29413516864FDD94_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N(C)C)[N]2C
|
5B82B67ED6D29C39_2558474699984F5C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCC2
|
D80365F953FDEF40_F83B675D8CC53C3D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](NCC)C
|
134605AD0BE38CCA_37920BAC00647691_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[CH]=[C]=[CH2]
|
8242DDC439408F74_EA8C1967702275FB_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2C(F)F
|
41A1DD00AC9217B3_F0C82FE5DAB78607_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(Br)CC2
|
B299DFAEBA4F3547_42EBEAC0CAFEEB17_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C(C)C)[NH]2
|
DBF65B4866414DD7_5BC8248AC27CF420_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(N=C2)Br
|
1350E332446C9D5D_BC0942B8AC73CDEA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C(C)N)C=CC(=C2)Br
|
169B1BCBD0837A34_C7ED422F2E55F3FF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](COCC)N
|
EB5646E96A823733_F8C4CE31464D0B3D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCCN
|
803EAFF9E9BC498F_52894A6DD9C76BAC_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)S
|
E21BD421B04C9B50_436127032AA8F1AA_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)Cl
|
00E3193190F19E65_77EE683A342CB5DF_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(N=C2)Br
|
A72C590F01066D4E_5F831AA0287B7AB4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2[N](CCNC2)N=N3
|
C9DAF9F49138672E_4F7E71FB164D90B0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C(C)C)N)CCC2
|
60A3022DEEF65942_EAA5EC93B2AF6AC3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C(C)C
|
E6B2725769D8A2D1_627DE99EE9ADF6A6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C(C)=O
|
ADDE5AE3FBA303A0_9E7BB0F441B1BB54_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC(C)C)C2=CC=CC=C2
|
C0321CAA587C0476_7E865D40DCA155FF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)Br
|
9434DAFB6945403F_02CBA72074ECDC6A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C(OCC)=O
|
52C0A06EF925A21E_7B5B0A4ABCE84ECB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#C[Si](C)(C)C
|
E876617F8C01C81F_3A27F746277CAED1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCOC2=O
|
B4D393B5F49B6ADB_3794995B42F73F50_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC=C
|
483865078A368099_5BF1EA1AF0431217_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=CC=C2)F
|
6BDAF5F039975976_7E01FCBDC0640C96_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)[N](=O)=O
|
0AFD2D77BDF59098_B985080AB6F9C2CD_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(CC(OCC)=O)C=CC=C2
|
B8148EF150388906_BDB6798086C3EDD5_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(COC)C=C2
|
5C4CAB426BFE4855_08C190B87F82C052_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2CCC2
|
A7A751146FE2D3C4_D0F78CA5E66D79B3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3CCCNC3
|
6E888C051BFC8C51_E0E9919F349F3BD0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CNCC2=CC=CC=C2)C3CCC3
|
501423252CA0D6FF_2E50E6042D1E1CAE_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CC2
|
B860B0002F9EBED4_75D4067BA6629A3A_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CON=C2
|
C0D03499137DBF94_F91147DE0D2229E4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCC2
|
7AC6F874D0A0F902_4BFB73B3FE72C7E8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=CC=C2
|
56D845E3C37C9038_E17ADED54C120908_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2(OC)CCC2)N=[N]#N
|
2C0D8DA1715D177D_0FBE9A3F6073755C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](NCC)C
|
CE32AF95AFDA1ED9_48CA987D0CDC4F66_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC=C2)S3
|
56EDC7FA6D4135D6_7FAF4F8223F3F8DA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([S](C)(=O)=O)C=CC=C2
|
5686B91C3E7C3775_EC6C2D510DDEBB7A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3CCCC3
|
1742369ABBA35B9D_6150FF6335800943_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C2)C3=C(C=CC=C3)F
|
16A5FC6EFCF77A3C_982C6F860E5A84E2_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(C)S
|
6015BF8A04174963_7B02120AB2C734B0_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OC3=C(OC2)C=CC=N3
|
67BAA4DAA40310CE_96C435778CD8AC14_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3=C(NC2)C=CC=C3
|
7C59408012B31344_6E0391B0E183A8B8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C(C)C)O2)C
|
CF66C68AFDC51CC3_4BA65C2413EC70A4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CO[S](C2=CC=C(C)C=C2)(=O)=O)(C)C
|
B5634A4951ECD60B_AB3ACA5371B1D905_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=NS2)Cl)Cl
|
1DA3AD14E2558199_8C78483573626140_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2)Br
|
BB4058A66C2373BA_E81AAB50B61EE6B9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)I)[N](=O)=O
|
BE227DBE4DA31588_E5D5C8F559B2CFB6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2=CC=CC=C2)CCC3
|
7C8039834DBE962F_55B67AC632BF8286_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(OC)C=C2
|
A1313AF05A6CADAB_4923E8A110CA773B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCOCC2
|
4133B59FDD3FA9EE_8F282E6C865562D9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=C2)C
|
944E0FDC769D6EE5_BC93B4BA6E0AA4AD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)OCC(F)(F)F
|
8FB39CB77B9CA34B_222CDBEEE6B516AC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2(F)F
|
BF79D433A44589F3_EDB64CB112381864_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCC)OC
|
8A3202CE6D90912C_34BED66D8EBF0013_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNC2)C#N
|
E6D279924CBFACF9_ED7F4AF69DCE4E41_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCN
|
1854640A33BC88BE_1D4DEC307D101611_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(ON)(C)C
|
B6A58979FFB3C932_F1A833E0222A0745_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)Br
|
A174FFDF51153741_A0E3C4B7CEED0E7B_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCNC2
|
8DF4C221B57BEAE0_9CF83C556D03E430_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3=C(CN2C)C=CC=C3
|
2F46C586A0D70862_E1A72357F84B5501_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C)O2
|
486729B0BC4C791A_521F3035C07F7CDD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C(F)F
|
D9C155F9DCB9AAF2_E5B16533B35EFA60_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](CC)N=C2
|
9AE00F4E37712A9F_DCD542EEFADEA385_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C)OCC2
|
F13C69CBCA76A9A3_26EB7DDB5F9C9750_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)(C)C
|
2238C63BD9F7F647_BF45F94874849F36_6031_UN
| 19 |
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