smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NC3=C(C=C(C)C=C3)C=C4)=O | 61C60E29CCB4452D_FB1B59C15CF99FDF_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN[S](C3=C[N](C)C=N3)(=O)=O)=O | 10F40D4E73621447_C21578B9424D4A7F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=CC=C(OC)C=C3)C=C4)=O | 481DA48624588641_51715A76252F163B_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=N3)C(C)C)=O | 8EC5C26CC82D312A_7117D5ED95A02E2A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)C(=O)COC4=CC=CC=C4 | DE81DB1CF065E1AC_6E6B75011C7AB44D_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C=C3)OCC4=C[N](N=C4)C)OC)=O | C13CA03A1159811D_6A1B9651B9D76B9B_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=NOC(C3=CC=C(C)C=C3)C4)=O | 21C5C6901979A911_DC79D2AEA5A751A5_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=CC=C3 | AFB337EB2D8A9DF3_9E3996E14B941C10_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC(=N3)C4=CC=CC=C4)C5=CC=CC=C5 | 6AB2042A1C73C2DB_18D36726E5DC1DC5_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(COCC(N(CC)CCOC)=O)=O | 7E71C542F34709DC_85E2EBA5D383BFFE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C(OCCN3C(C)CCCC3)C=CC=C4)=O | 94EECCE9F2150D9C_75FBA4BD8280EC45_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=NC(=CS3)C4=CC=C([S](C)(=O)=O)C=C4)=O | E3F644B7B141E7D3_8AFF8CB6CECDFCCF_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)SCC3=CC=CC=C3)=O | D2FF7A3804868DE1_73DF7E9F0E4C6726_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](CCC)C4=C3C=CC=C4)=O | 10DBE55C7C4CF329_0BC90FFAFB7B8340_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3=C(C=CC=C3)CC4=CC=CC=C4)=O | EC227DD252A940F0_ADAFF9DB00AB9C54_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCCCCC)C)=O | B7E629DFC2FCCFBA_597F9EB642D0C4AA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=CC=C3)OCC4=C(C=CC=C4)C#N | 83F126B46E335C05_AE3FF0CA4348FFC0_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=N[N]3C)C)[N](=O)=O)=O | E4B89F3BA6F761F0_4CC4F39E1E2B1FEB_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(N3CCC4=C3C=CC=C4)C5=CC=CC=C5 | 30BF45D6969A0617_0725945074FC8985_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CO3)CN4C(=O)CC5=C4C=CC=C5 | B69F87B24FFD4B60_9966128B09C48253_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=N3)C4=CC5=C(C=C4)OCCO5 | 78E703679D3C50D7_06998891465352E9_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3CCCCC3)=O | 5DD27E1F3F5CC44A_77D3A6A06EE0B649_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3N(CCCC3)CC4=CN=CC=C4 | 1045AC184A427EA8_F38DC028D0A68D87_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C[S](C)=O)C4=C(O3)C=CC=C4)=O | CD2ABBCA783F27BB_A67D78CC59F2E127_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C(=C3)C)OCC[N]4C=NC=C4)C)=O | 5380CC5AD227940A_E21CE6365A6D6FC3_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OCCOC)N=CC=C3)=O | 6C7B5D4F5BAAA9B6_C1C790494D83CF36_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(CCOC)CCC3)=O | D72C5017A6913784_28B81872D5E57C57_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=CC=C(C)C=C3)C4=O)=O | 30EA929A333E76B5_6F208D150275C03C_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCN(C3=NN=C(N)[NH]3)CC4)=O | 15737DF15B99BF39_4E83ADF3B03329E9_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC4=NC=C(C3=CC=C([S](C)(=O)=O)C=C3)O4)=O | 497E2EE4BBD287A4_EDA0B679E079FD53_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)[N](N=N3)C4=C5C(=CC=C4)CN(CC5)CC6=CC(=CC=C6)F)=O | 98EE0DDC4330E268_F2AF635FA705E2A7_6038_UN | 40 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(OC3=CC=C(SC)C=C3)C)=O | 3C8688837CAA3FC2_5D13B7025A61597F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)C)CC3=CC=CC=C3)=O | 1AEB8B182F8AFCEF_EA6BD220AAF2F60C_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C[NH]C(=N3)C4=CC=CC=C4 | 3DA756B88F6E1960_5BA4295006021957_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=COC(=N3)C4=CC(=C(C=C4)F)F | 841072C070D0330A_6CA9A2789CCE8051_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CCC(N)=O)C=C3)=O | D393F784BA50D610_AC9EBB44C6863AC7_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=C(C=C3)N4CCC[S]4(=O)=O)=O | A59201772FCDF642_49B2928F4AC5F231_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(N)=O)S3)=O | FD12F65D709A4FF5_DB1CEFF45F2FF990_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CSCN3C(CC(C)(C)C)=O)=O | 8A030355D9D40F0F_F16C285860F09824_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)C3=C(ON=C3C)C)=O | ABE12B78A9E5092E_DE07467C95C65CE8_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)[S](=O)(=O)C)=O | 7BEAABAECFE6B522_D5CEF59F5696F24F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)N(CC)CC)=O | 6F921808119CFB0D_9949B21BEEDA97C4_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N]3C(=CC=C3C)C)C=CC(=C4)C)=O | 61494F1F2C3BCFD1_97658E3991374C04_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)CC3=CC=C(C=C3)F | 7002B48A3B06C8C7_FB955A462FF05016_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NN(CC)C4=C(C3=O)C=CC=C4)=O | 554829BA087D1BA3_9BE1DBC5CB324089_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN(C(C3=CC(N(C)C=C3)=O)=O)C4)=O | 5A615F3E097F9031_38E60E554F7071EE_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=CC(=C3)C[S](NC(C)(C)C)(=O)=O)=O | 7E93A01DB0A185C9_6F9A76B125D4BC9D_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(OCC)C=C3)CC4)=O | D8FB64559FB27FB4_8CB2A1A5B356CF61_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)[S](=O)(=O)CCCC#N | F52EA2DDF4C08415_A02958EDB549C80C_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C=CC=C3)[S](=O)(=O)N4CCCC4 | 494169C18D058C5F_02371648DB606580_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CN3C(C)(C)C(NC3=O)=O)=O | B11F0A290D117684_1505BA662EBE9BDD_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN3C4=C(CCC3C)C=CC=C4)=O | FD8A25A0558E1D8E_6A3B3DC5E4F9FC47_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=C(C)C=CC=C3)CC4)=O | 9F8340CE5F609AB5_8D1D77680374A934_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCC)C)=O | C89F1935FC06271C_C7A010249DF5F995_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NC=C3)[N]4C=CC(=N4)[N](=O)=O | BD2EAECD058EF298_ADAC54A02E798A37_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(OC=N3)C4CCCO4 | 174724593EDF2E04_248DD9FF17B227E6_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=N[N](C3=C(C(C)C)C=CC=C3)C(=N4)C)=O | 40B9A203394BEA61_C80B716E04ED83DE_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN(C3)[S](=O)(=O)CC4=CC=CC=C4 | 0FA30A1DD5FD209A_31985A3DA7A06C79_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(OC3=C(C(=CC=C3)Cl)Cl)C4=CC=CC=C4 | 9A0E23479ED79754_4ADCAFE8CC2AFCC1_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N4CCCCC4 | A229460A2275EA29_5A89484E6A4763DE_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(SC3=C(C=CC(=C3)F)F)C4=CC=CC=C4 | F1C2561BDB7AF27F_E5C33BD2ACCCB438_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C([N](CC)N=C3)C)=O | 994F0689E122455F_BE1EB86483BB9182_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3N=CC=NC3=CC(=C4)F | 655C65603365A564_920A731F87E10B22_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC[N]3C=C(C)C=N3)=O | B70F75C571764893_6A30EDECA0A226E5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3COC4=C3C=CC=C4 | AFCF2D79695B2CEA_EC9C71354686A0BE_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=NC4=C3SC(=N4)N)C)=O | BA9604C8D26A4712_10632356EAB240C4_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4 | C8F07D4DF4B3117C_A2AA2E68D5493019_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC4=C3C(N(C(N4)=O)C5=CC=CC=C5)=O)=O | E9A2E2BE9809508E_5507D5D88320FFFB_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)N=C(NC3=O)C4=CN=CC=C4)=O | 997B0DFD16F340E2_3CAD679468C24A84_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCCN3C(=O)C4=CC=CO4 | 59E8EC86B281A280_3BEA6F26C99B5324_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([N](CCC(C)C)N=C3)N=C4)=O | B3CF0161B6FAE8CE_3FAEB1C5F0311EDA_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C=C(C)[NH]3)C)=O | 207DBC20E59C41F6_F0DC9EECC60200B3_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=CC(=C3C)C)[S](=O)(=O)Cl)=O | C8FE26133F83E14E_7266B4BCB1533986_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(N=N3)C4=CC=CC=C4 | 50EDA701A85D297C_E0A4C571C5B9E5A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(=C(C)S3)C[S](=O)(=O)C)=O | C81581D635FC515B_59835B3A1E4090BC_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OCC[S]3(=O)=O)=O | 764F775B66F45572_5F6F909200756B58_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CNCC(C)C)=O | CE83C5C05B6142B4_2F6E6B0208502611_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(SC)N=C(N=C3C)C(C)(C)C)=O | 41A12BA1AA4438CE_398D8A5F09959E21_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C[N]3C=C(N=N3)C4CC4 | 5790BC409EBFDC67_EF7AFA22F150562D_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3=C(C=C(C=C3)[N](=O)=O)F | D39775896971CDA2_1A0F9D04E224B7DB_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC#CC3=CC=CC=C3 | A8C2F0DC9E35925D_E60CD8C5EF3E0780_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C#CC3=CC4=C(C=C3)OCO4 | A840FA20D76D0014_CBEDC284815E94D2_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)C4=NOC(=N4)C5=CC=C(C=C5)F | 06394EB12B61769E_BF773EEBEB7CD96A_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)(C)C3=CC4=C(C=C3)C=CC=C4)=O | 4764F1E93434E5F7_6732DBA877668A1D_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)N=C(N=C3C)N)=O | 744B87EA8FA55703_75CB87DB1C117776_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)C=NC=C3C)=O | 127C207C2A6F8844_2ABB27CD544F941A_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C([S](C)(=O)=O)CC3=CC=CC=C3)=O | 46E788DEDB26EBA6_65828F1B66EA038A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[N](N=C3C4=C(OC)C=CC(=C4)C)CC(C)C)=O | E5A940DC5206BB60_6446FBCEE2037084_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC(=C3C(N(C(N(C3=N4)C)=O)C)=O)C)=O | 111E37EA4C3089F2_058CD70BE92F2607_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4CCCN(C(C3=CC(=C(C(=C3)OCC)OCC)OCC)=O)C4)=O | F48DDEB45DC5B8AE_7EA8E943835C4A59_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=C(C(C)(C)C)N=C3)=O | DC46FEC628B91529_4A4A7F8196C5FA89_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NC(=NO3)C4CCCC4 | 2D73DEB2A8D24936_2812698D0C371D21_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCC3=C(C)SC(=C3)C)=O | 0310C8F092F6BF1D_5078145400031939_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=NN=C(O3)C4CCCC4 | AD9B5BE6BF43894E_404468A983B34C51_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(CC)(CC)CC)=O | 8384FF99ECCAE4F6_186A54117E503543_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)OC3CCCCCC3)=O | 44994957DEE909A0_769251F529BEA391_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(C(CC)=O)C=C3)=O | 9E0603BB158B5157_5EA1D0DE7B173C06_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCOC)CCC3)=O | 1FD3948A39155A4C_574DA13AD732CCC5_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCN(CC3)CC4CC4 | 22FDE53A926671E7_1009899D845AB320_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C(=C(C)N=C3)Br)Cl)=O | 38E545607487C215_E5C1152BFCC1405B_6038_UN | 25 |
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