smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C(F)(F)F | 303DD8CF93F92149_582F0211F979DEBF_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=CC(=C2)Br)Cl | 8F5D82ED34EEAB69_6EC346145FA51FD4_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3(CC2=CC=CC=C2)CCCNC3 | 3624A081E2FB1BFB_FBA8FFA1E2E8D560_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NC(=C2)Br)C | 031FF38BDC36B21B_C8E1E55610C152C3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)(C)C2CC2 | 001B8B9D27D57CDD_2876008FDE3D66CE_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(COC)S2 | AF3483071AF4957C_D400555EFF7C04FE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCNC2)C3=CC=CC=C3 | 67EC7CFA3FE8A960_326C98B56D1D3418_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(N(C)C)[N]2C | EA5BF8F81F79EC58_3E75EAE572CAA6D0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC)CCC2 | FDD2CB0613F69AE7_E316CAFE6797D5B1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H](NCC)C | E1A9C9874BA170BF_2CBFA60FEB369F1D_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[CH]=[C]=[CH2] | 35C73696AB798CB4_F1A1B4C49B709C77_6031_UN | 17 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](C)N=C2C(F)F | 2252DFC037AA3FF1_EBE5824631E56F8B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(Br)CC2 | 0B1A197306F2AAC3_59C6476321AC029B_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C(C)C)[NH]2 | 54EDFABB160E3A37_40E58929292E1DAC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2N=C(N=C2)Br | 31887AAC79E26062_A724EF1B47212466_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=C(C(C)N)C=CC(=C2)Br | D5D92E6E565DF78E_DCC0EF8CC5071A73_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](COCC)N | 03C9D4C926B74555_E3E96392AD1FE2B1_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCCCCCCN | FF9E877DB1633F04_49A4E7CE32958220_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)S | F0D18512516509AD_584C8AA0C1FA1826_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC(F)(F)Cl | AFD8A17425B14B8D_6CC3C599DF7E5C53_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(N=C2)Br | 49933D5D563E3414_44AEB703C3299338_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2[N](CCNC2)N=N3 | D8C67ACB558DE515_5453DC58FD1F793C_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C(C)C)N)CCC2 | 04DB0D5A7C0A7C8C_F188413059FD834F_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)C(C)C | DEC604793AC366C1_7950443D02FF1F2A_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)C(C)=O | 19DF39CAD32F5489_85561D57AAE352D8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC(C)C)C2=CC=CC=C2 | 06CB49DB24C4132D_65ABF0E337F3BC73_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)Br | 337EAB0BF3065A3C_19E60A839FBE35E6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=CS2)C(OCC)=O | AF69A12EA7CD4502_6076A7E957BAA747_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCCC#C[Si](C)(C)C | 06F70505CDB716D9_210A5AE5CC2E475D_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCOC2=O | 21CB7733523AE8C8_2CB934F8A9A5D6DC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CC=C | 53D638D21FA85D07_40DC47B91B11FB9B_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=CC=C2)F | AFFB020350CA36C6_652C511E2B36E51A_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)[N](=O)=O | 394723B03B1F890A_A2A8A5A95DAB2B41_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(CC(OCC)=O)C=CC=C2 | 2FAC2E23796E7E3E_A69BD4236D910459_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(COC)C=C2 | 24523FFF6C21EE74_13EC3D1B94D029DE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCN(C)C2CCC2 | A8FF87C3B9E1BAEF_CBDA21060D3F903F_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3CCCNC3 | 5C28ADB796E8F5E1_FBC43C3CDFCDD25C_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(CNCC2=CC=CC=C2)C3CCC3 | 5D92E2A4CF9D7040_357D4BA7C64CF522_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CN)CC2 | 192CA50BDC26C5A7_6EF9ABD84D3073B6_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2=CON=C2 | 79727E97D2BFB13C_E23CEA7DE670C068_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2(OC)CCC2 | E9AD79D944A05F20_50D6DE1015202E64_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C)N=CC=C2 | EBF963C5EB522191_FA577376A740E084_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(C2(OC)CCC2)N=[N]#N | FFB4D5AA62F2EE83_1493379C8B219CD0_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OC[C@@H](NCC)C | 020BDDEFD738B416_53E735DEE78EA6EA_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3=CC2=C(C=CC=C2)S3 | AD278C138C3930E6_6482E221C8A11156_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([S](C)(=O)=O)C=CC=C2 | EE51D8C64C8B015D_F74180F2E68C52F6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C3CCCC3 | BB1D5A15F93BAD12_7A7D52C0DED2E0CF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCN(C2)C3=C(C=CC=C3)F | 94AB5E3D4E8CE8C9_8301C225E5086D6E_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)(C)S | 432EC4DC2EC91FE8_602FBFA95995DD3C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2OC3=C(OC2)C=CC=N3 | A82184198721B633_8DE998D4678A4598_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2C3=C(NC2)C=CC=C3 | 37ACF8F6C1F92D39_752E3C130AD14134_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C(C)C)O2)C | D4950F82520EB9E4_508BF187F8BE9928_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CO[S](C2=CC=C(C)C=C2)(=O)=O)(C)C | B7BF8230DB52A3CB_B01767F09AE33089_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C(=NS2)Cl)Cl | 84DD1E75CF825541_9755E596983088CC_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2)Br | 25EC840346DAD888_F33706F35D4C0F35_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CC(=C2)I)[N](=O)=O | 8B5725C5F1198FCA_FEF86556B2E0263A_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2=CC=CC=C2)CCC3 | 8D8A7A4D0999F971_4E9BD765D9ED6B0A_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(OC)C=C2 | 7F16D034C81182F1_520E4502FB989EB7_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCOCC2 | 4D9D7BB5E4C41CB7_940583CF6D078B55_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC(=C2)C | E5EB2742490B9C1E_A7BE191985584D21_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=C(C=C2)OCC(F)(F)F | 95C284D407CDED7F_3901764D0DE7FF20_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCCC2(F)F | 60746EEA0A8894E1_F69BE112F96AF1E8_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CCC)OC | 7815651533A7DA9D_2F937BCE65EDE99F_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CNC2)C#N | 2006B5F906D64382_F652E755769CA7CD_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)CCN | 0458BCCE7833AB35_066041939642FF9D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC(ON)(C)C | 49F9B933913BCBEA_EA859E43C978EEC9_6031_DP | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)Br | A0DEA5B06F3FA247_BBCE691425BFE7F7_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCCNC2 | F72505AC5C4C4D05_87D591F686510DBC_6031_DP | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC3=C(CN2C)C=CC=C3 | 288C3D93438B55EC_FA8A8EF41319BC8D_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C)O2 | 8143573DCC9C0296_49329D962B2D9551_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)C(F)F | 507CB2A29C9C4D6B_FE9CC890580C13EC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](CC)N=C2 | 47A708D76B2D1456_C7F8EF4D118C4A09_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CC(C)OCC2 | 944B3FF62B6957C7_3DC6D078B4CE7EDC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)(C)C | D166A1CBE6794A2B_A46854EB9FD676BA_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[NH]2)C(C)C | 92EDBB4FA1655B91_61D816E53F0679A6_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)C(=C2)C(F)(F)F | ECAEA840AE528FE0_1022929BA78970ED_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](CCC)C=C2 | C5EBD43E882024B0_7F64B96BDBE1315E_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=N[N]2C)Cl | 30480CED67F3789B_DFDAB2F53E26280B_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=N[N]2C)Br | D94E8FA3EB904219_63CEA77FA80DEB48_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=N[N]2C3CCCC3 | 34C33EB2686EBE47_55B2527D20EBD841_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=COC=N2 | 0775643F9B3A68BE_710505FF1C80ED4E_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C(=C2)F)[N](=O)=O)Br | 87C627923150DE34_FEB6DF2138BD0AAF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=N[N]2CCF | A9B6612C7FA4C205_8B4C4B375DC0B070_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCNCCN | 527C267E127581AA_03978B1B000A1E79_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(CSC)(C)C | 9B07EF602D3E1438_C2C83399AAC01005_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C(F)F | 9BCD63FD9C9B4439_39E7DB23BED4C2FE_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCN2C=NC=CC2=O | BF16D9D7763F89BC_3D0A05B6638F07F3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CC(=N2)C(F)(F)F | B77FBF9BC646BEF5_A2712BD93B9654A5_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C(C(C)(C)C)[NH]2 | 15E5E914E534CC39_7E09E287F520A1DC_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C(C)C)C=C2)C | 46F06FFDC87BA296_2819B305D1B2DFB6_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=C(OC)C=CC(=C2)Cl | 713DCDE62B87C3BD_87E0AF8108096517_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(SN=C2C)C | 432BE787B4A0DE47_29AEA487A62798A8_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C2=CC=CC=C2)C(F)(F)F | DD151DA8AFE3553C_D98328FB72070F7C_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC#CC2=NC=CC=C2 | EDBD752A2D689414_31163858D5555669_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C)C=C2Cl | 43F9C7C4EF10A7D7_BD7588B485136CEA_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCC2CN | 989FACC2C777D59E_1F9297A2A3F5361E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC3=C([N]2CC)C=CC(=C3)OC | 088B38D23A634EFA_E5392C0A40821DB9_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCN2CCCC(N)C2 | 3F55B6375F381E11_ACBCCB870BB4D0FE_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C2C=CC=C[N]2N=C3 | 382D5C97B7827F25_D16E38D037171A90_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C([N](N=C2C)C)C | 27787E261B610014_73E35E6539C9A64D_6031_UN | 22 |
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