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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