smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NC=CC4=C3C(=N[NH]4)C(C)C)=O | CC256E9450A2321B_3A3EE054F5FDB39A_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C(C=C3)N[S](=O)(=O)C=CC4=CC=CC=C4 | 4D44B588B4DA4792_E6B0EE7E5B9AE994_6038_UN | 34 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCCN3)(C)C)=O | 9D4DD4023B0B8447_B6B025AD7136C5C7_6038_DP | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC4=C3C(=N[NH]4)C(C)C)=O | 15260ACC0BA172FF_07A3797B2FEAD0E4_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC3C[C@@H]4COC[C@H]34 | B204950F0175CD18_54618DD6B17B0176_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(N=CC(=C3)COC)OC)=O | 5B5A658A605DAA7C_A86BA236C70E9A97_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C3OCCC3=CC(=C4)CC)=O | 17DC39E7DDBA5908_D3A468F57F14CF4A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3C[C@H](C3)[N]4C=NN=C4 | F3704B361B0AA812_BDD8B48F26A144ED_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(CC)(C)C3)=O | 886D7768C53E8368_84B0D214737FC954_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CC(CC)(C)C3)=O | 17DC70214180A1D2_8C6DB8A691B6C87A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CCOC3=CC=CC=C3 | 55C121FD1C108880_8BD85AEC4D50F64F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)=CC3=CC(=C(C=C3)F)F)=O | 1F888A463D246D27_942D79C05B9CCE37_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=NN(C3=CC=CC=C3)C(=O)C5=C4C=CC=C5 | 813CB4781DE7CB61_FB01A44CC7386E56_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CCOC)(C)C)=O | 0D732328A35A7B45_1E374BDA1E5293F9_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C(C)(C)Br)Br)=O | FC1B49E669FA69B7_EA40EEA110498444_6038_UN | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CC34CCC(CC3)CC4 | CAB4D3E0BFAF3D5A_C808436F860ADBEA_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CC3)C4CCN(CC4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | F87C0E68247A4E84_1C47F0CD9CC47319_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3N(C)CCOC3)=O | 233EF7CA5AFA4DB3_DEF7267301387457_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=C[NH]3)CC4=CC=CC=C4 | 697F9FAB71DD6141_A92322EC3136CA5F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCCC3C4CCNCC4)=O | 476274A9DEF6C336_3AC1544B30A26D13_6038_DP | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC3=C(C=C(C=C3)C#N)F | E53E979B33A0D47B_B668249BFBEE1333_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C([NH]N=C3C)C=N4)=O | E891354F937D1D2F_91FA8B429BA7A77B_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3[C@H](N(C)C(C3)=O)C4=NC=C[N]4C)=O | 52B1926F2AFD8589_1F9831411F71397A_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CSC(=C3Cl)Cl | 75EE85E9751E63FC_C0A270B856324AAF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=C([N](C3=CC=C(OC)C=C3)N=C4)C(C)C)=O | 108EB6B1486A7FEC_C72A7663B6DFECA4_6038_UN | 32 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C=CC4=C3C=CC=CC3=CN=C4 | D32263CD5FCA1125_6F0FAD7A2F20FB7B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]4C[C@@H]3OCC[C@@H]3N4C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | B2A9EC8D640D2903_F57B78C673FE6EF9_6038_UN | 41 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(OC)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5)=O | 3F658709ED57D0A1_A183BAA69FFF6369_6038_UN | 38 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@]34CCC[C@H]3CC(=O)C4 | D381C83C9485EA87_0FBCBE4CB90EA714_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C)CC3=C(C=CC=C3)C4)=O | CD5809E295DDF6AB_EF08CAB72C13F921_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCC(C)CC3)F)=O | 97771900BF1BCD5E_9602EDA42C7CA7DD_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NN(C(=O)CC3)C4=CC=C(C=C4)OCC5=CC=CC=C5 | C3C9362BC6D665BF_0C615AC3E97ECFC5_6038_UN | 37 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3N(CCC4=C3C=N[N]4C)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7)=O | 6668B5EB93102F9E_122D6510852A229F_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C[NH]C(=N3)C(C)(C)C)=O | B6B28DE76815FB0F_29FED41E5FAF4B5B_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCNC3CCCCC4)=O | 839639A406471DAE_30232E402E77E837_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(CC)C3CCC3)=O | A30048E624B99450_C6406EF50CC5F9FF_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN(C)C=C(Br)C3=O)=O | 9F5305AFD21DBC49_3A8CB7EC37FEB510_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3CCNCC3)(C)C)=O | D3772BD3E5318AF9_D410AC3568A5D573_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC4=C(C=C3)C=CS4 | BB0FDD4B488CE3DF_17CE57B6B30DC6AB_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)CCO3 | CC4DA78BB1D9D042_291AA07491C164EF_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)COCC=C)=O | A1636C40B89D0D85_45E3FC9E37E1A879_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3CCN(C3=CC=C4)C(=O)OCC6C5=C(C=CC=C5)C7=C6C=CC=C7 | 636A9B73846DE90E_EF2B661CF3065D8E_6038_UN | 42 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C(=O)NC3=NC=C[NH]3 | CC44AFB55C4E4F12_6CBE3142EF11C3DA_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3[C@@H](CNC3)CC4CC4)=O | A616D22C57E6517F_DD884B224E1AC7C6_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC(N(CC)C=C3)=O)=O | 00BAA9CDD1BB0A5A_44DF206E0C130B69_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3CCC3)=O | 471857F05D79186B_3634F7CD1EE4AE9A_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(N=C(OC)C=C3)[NH]4)=O | 587CB303AFE6BE3B_BCBA56993331E493_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CCO[C@H]3C4=CC=C(C=C4)F | D7A04B18004E1AAF_DB96C10E82E1056F_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3[C@H]4C[C@@]3(CC4)C5=CC=CS5 | 5883E28391172420_092388A82C155FC5_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C[S](C3=C(C)C=CC=C3)(=O)=O)=O | 28D5F8E8A4495CE3_5EA85515E41F7381_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@H]3CC[C@H](CC3)N=[N]#N | 44DC7ADE6CC17F5C_6705E79CE191ECFD_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NO3)C4=CN=CC=C4 | E13D2C875A636446_6BEBB2AABEFBA330_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC=C(B3OC(C)(C)C(O3)(C)C)C=C4)=O | C83937556E47D260_67EB94F4535FE898_6038_UN | 31 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3SCCN3)=O | 7214E290346D450A_7FDEDF59EE0D42AE_6038_DP | 21 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3CCNCC3)CCOCC4)=O | C407D6089B62C559_44D71AA47A3ACA75_6038_DP | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C[N]4C(=NN=C34)CC(C)C)=O | 4AC62F125B3B59D8_A2B02AFDC4466405_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3CCC(C(OC)N3)F)=O | B7103AFBB9795EE4_D3CB29CED8B6E2EB_6038_DP | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(C)OC(=C3C)[S](=O)(=O)Cl)=O | 77BEA289742C3510_E116B275141C4654_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSC5=NC3=C(C4=C(S3)CCC4)C(N5CC)=O)=O | 45A7FE592627FFCD_88539D78B93137A2_6038_UN | 33 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CCN(CCCCOC)C)=O | 0B5856451B6AE7CB_4DF899C407E460EA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C)CC3=CC(=C(C=C3)F)F)=O | AB73CC94F6C20E43_2D7CB80D82713247_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=NNC(C=C3C)=O)=O | CFA3E0E4C3B1FA02_EDDA54C13F1E5932_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4C3=C[N](C)N=C3CCN4)=O | CCE698B662987C6A_2A0B719F908AA798_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC)CCCC4=C3C=CC=C4)=O | 8D1EE8005C3C9AF2_40BB189787EDFFB7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@@H]3C[C@@H](CN3)F)=O | 1F8F2EC708C848D8_8F0BDE30315A81BC_6038_DP | 22 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(C=C(C)S3)[NH]4)=O | 5537B43421414A81_FB292D86E992F1AF_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=COC(=N3)C(C)C)=O | 67DD1EFA1FF00A88_F03A4806F22BDEA8_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=NC(=CN=C3)F | C03E3567F7710BB7_3FE0D66E720E7F19_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)CCC(=O)CCC#C | F49ECD8A3BB44571_3683006716D4F50D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C(=C(C=C3)Br)F)=O | 8ABA0AF10F10E129_1F7CD7AFA82AB03F_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C([S](N(C)C)(=N)=O)C=C3)=O | C76068D24AB055B5_DDD0BAE9C65E95DA_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CSCCN(C)C)=O | FE71DA818A51DF49_601EE02EA4259602_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CN=CC(=C3)OC)=O | 3AC1A26D8B992B14_69315456D58DE928_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CC(C)C)CCN(CC3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6)=O | FA0061AABF583097_A77D3146AA07F074_6038_UN | 43 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C4=C3C=CSC3=CC=C4 | 75F7610AFBE692AE_C5E0CAAE06233F01_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C(C3=CC(=C(OC)C=C3)OC)C(C)C)=O | 275EB6EA5D437F89_8A8671C5FFF7BA8A_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC(C)C3=CC(=CC=C3)C)=O | C17397F6D0A19C4B_9A6DAAD75B46AEE3_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(C3=CC=C(C)C=C3)CCC(=O)CC4)=O | 90744691C5709D32_DB65B55C82AF4D27_6038_UN | 30 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)[C@@H]3CN(CCO3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6 | 9ECB264EBC890ACB_71BF326D3304ECF8_6038_UN | 39 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC34CCC(C3(C)C)CC4)=O | B1EEE177075CBEA0_DA8A83C27E623D88_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC([C@H]3CN[C@@H](CC3)C4CCC4)=O | 92109A9E14CCFFB8_35A1DC064E8DB414_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=N[N](C=C3)CC#N | E37D93147AAD9820_92088134EF582D9D_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC(=NNC3=O)C4CC4 | B4B480B64C0F1FD3_D9D9E8484C41E3AA_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=CC=C(CC)[NH]3)=O | 078AB8632672B2F9_6BCFB9A00148892F_6038_UN | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3(CCOCC3)C4CCOCC4 | BCA9577203B29DF4_A97C40CC148556A1_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=CC=C(C(N)=O)C=C3)=O | 45145E75A328F7B6_A7B6B86E0D9C5B63_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=N[N](CCC)C=C3)=O | A63E9468798D3134_FCA356B7201D74F1_6038_UN | 24 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=C(C(=CC(=C3)F)[N](=O)=O)F | 34C818963B1DD121_FEBA2797432C657A_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3(CCNC3)CF)=O | 0AC5EE89C4AEC65D_FE280CB91001FDBA_6038_DP | 23 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CC(=O)NC4=C3C=CC=N4 | 9C563CCDFA9C93F2_E73E08ED42FF7E4F_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CC(C)(C3)OC45CCOCC5)=O | 4A8FEAA4ECEB1B18_A795570DDA66474B_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(OC)C=CC(=C3Br)F)=O | C38D21E84790FD75_23D30DB66F236A04_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3CCCN3C4=NC=CN=C4 | 6D9189E55E1B2D0E_B6D9366B010BA57B_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4(CC3=CC(=C(C=C3)F)C)CC4)=O | B6F044CA4F446597_CF26EE95509D0BC7_6038_UN | 28 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C4=CC3=C(NCCO3)C=C4)=O | A5CE59DF022B22C5_FFE133F3C07B7373_6038_DP | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(=O)C3=CC=C[N]4C3=NN=C4 | AF1230EC6E30EE3D_9A88B5FD1445E95A_6038_UN | 25 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(CC3=C(C)C4=C(O3)C=CC=C4)=O | 9CD8BE11DC92209A_E51446C438913E1D_6038_UN | 27 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C=CC3=C(C)N=C(C=C3)N)=O | 634C4B7C17144E73_8735860A0FA41287_6038_UN | 26 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C34CCC(C(OCC)=O)(CC3)CC4)=O | 5BFA0A7334277AB1_BAE86E1161DEC8B9_6038_UN | 29 |
CC1=CC(=CC=C1)[C@@H]2CCCC[C@H]2OC(C3=C(COC)C=CO3)=O | 93ADAD3B3A6F52E2_CB549194BEE0AE41_6038_UN | 24 |
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