smiles stringlengths 11 172 | product_name stringlengths 41 41 | heavy_atoms int64 8 77 |
|---|---|---|
COC(=O)N1CCCC(C1)C(=O)OCC2(CC2)C3=CC=CS3 | 1F537F0D0AF500A3_D20571042D3874F3_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCOC2=CC=CC(=C2)N | 5B9E418C00BD46C8_19505FFFCD77F0D2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=NC=C2)N | EF88E5A0B468CB44_352F40BAF0A59BDC_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCCCCC(C)N | F924EB82073705BA_EA65E8018A1519A5_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2CCCCC2O3 | 2C135CF00BFB900B_1DCCEFEE0797EF60_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCN2CCCC(N)C2 | 7DAE54A6E07C1A9F_0FC251DB4231CAB1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](CC)C=C2 | 3DF31240D4081791_1B86FF2F0F191602_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=CC=CS3 | 4C1E2F00DC5B8428_D735D61C4F1EE9C3_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CN(C(C)C)C(C2)=O | 1CADB595BBADD19D_FC51202E859E0D35_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](CC(C)C)C=C2 | 284DD2F8796E6DD3_38CEC6747EC09D3E_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=NO2)C3CC3 | 430DE688A68A75AC_3526F5561621A043_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[NH]C(=C2)C3CC3 | 20AEC5A06B293F41_4C2F9FBED7BD5F06_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C(C)C)C=C2 | CDEFA16469FE812F_FD4C4E4EC3E450CA_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3CC3 | 2FDD11E05751360F_D2F628483228B479_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](CC)C=C2Br | 0340D459C9466017_B13AD563DED6602C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)CCF | 501C0A1E9E7FFD43_6683ADE78769A2F9_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=CC=C(C=C3)Cl | 55F5B8B61A466BFB_EFF299162C8E9BC2_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2CC2)CCCO3 | CB2FC2A4DA6B1730_E3FCF328A9E945BB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2(F)CNCC2C3=CC=CC=C3 | 06F931495EBC2697_0473004107D25B5A_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=N[N]2C(C)C)N | 6DF3A215FA6D9D51_84604753F12569A0_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C(N)C2CC2)CCOCC3 | 78F9F9F118E9311D_C3A91EAAF6929EA4_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=CC(=N2)[N](=O)=O | D48B38FE73E4011D_02E65854BA3BA013_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=O)C(=CN2)OCC3=CC=CC=C3 | 786082AFA84F8843_3E2388D706C18CC8_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCCON | 5E3C8547642D2876_632CAD03AE616E38_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=CN=C2)C3=CSC=C3 | 583CDF0D70121513_9615A8B076ACEAFF_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=CC(=NO2)Br | 494BCF4CA878F968_02BB55580B0CD47A_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(C=C(C=C2)C#N)Br | FD0376DEF055F03D_84FC0A2DFF0937F3_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C3=CC=CO3 | FDE21B4265B65846_A414D7641BB3CC13_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCNC2CC | 5658565BF2DB1A79_9ED1C4C540367995_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNC3=NC2=C(C=CC=C2)[NH]3 | 1E85FA0011B3E90F_1E90A692DE6CBB26_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCNCC2(F)F | 8CDDF39F84A5BAB9_36303E4E9569EA7E_6031_DP | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C)C=C2)[N](=O)=O | B28B67D806A3EE8C_7BA9198970523C6E_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NOC(=C2)C | 521DEFFADD76CB85_A71E3A246001E3F6_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=N2)C3CCNC3 | 0E01D58E464F66A6_EC22E009BA7360AB_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)CC(F)(F)F | 501893FBDD248BC6_A747E52D427887D8_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=N[N](C=C2)CC(F)F | D3F28B8F581FD7D3_D919D03DBFE37F92_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2CCOC2 | 0B10098F4BDF2CBF_F5C0B23B8944E81D_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OC[C@H]2C[C@H](CN2)O[Si](C)(C)C(C)(C)C | 82DD5A351750A4F9_76E7065C80D4B546_6031_DP | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(OC)C2CCOCC2 | 31AA6D80D160A85A_241257D11BCDF07A_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2CSC3=C2C=CC=C3 | 42C949F3D337EF80_0FC3454ECC3E9507_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCC2=C(C=CC=C2Cl)Cl | 296ABD00679B50C4_3BDD1B5C8328ECE2_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NC | 7B631B4B8D1B69C0_4F25D15D22BBEB8C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC3(C)CC2=C(C=CC=C2)N3CC4=CC=CC=C4 | 35CA32EA48CDD3B0_AB7BD96E1807254C_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC(F)(F)C2 | B4EAF2912D4A17AF_A9F8BAA038D1F6F4_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC2(F)F | 67AF12BBE224AE84_2FD7BD07238237E2_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCCC2C(CCNC2)=O | CA7426E40F52F696_0C907F0CA3E08654_6031_DP | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2(C(C)C)CCCNC2 | 536E229D7E87B597_E5A89E10F2DC90EE_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC[N]2C=C(Cl)C(=N2)[N](=O)=O | 3FA84C50E4616D6C_D98F82DF7F02B1B2_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2)CC(F)(F)F | 894B998308E7A2B3_F5F6D8B3FF7EC747_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[NH]N=C2 | 6984C7243F4C3497_445B6E5860EEBDF3_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CC2(F)F | 1F3FFF4DE6525400_984B69C4137B4077_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OC[CH]3C[C]2(C[CH2]C2)C3 | CD4037B52FB64F0A_A94E1A2A02785570_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=C(C=CC(=C2)Br)F | 7D469A7B629DEDAF_9B6B9A925A76CA37_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C#CI | 4DB7ACDEC1B257B1_CFCBA5FE10A7F01B_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)ON | 49F9B933913BCBEA_B9710C88ACD8AFC6_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCCC2)NCC3=CC=CC=C3 | 63912065AD2BDF66_9097B42F3AD5C37C_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCNCC2=CN=CC=C2 | CB604ED8D1A15DBB_9D624E2BBCCFE685_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)NCC(F)(F)F | 020A495D0C91856C_82A2733B2193B812_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)(C)C=C | 9E8CDA35308204D7_B5A94616584199C4_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCC(SC)C | 1F179D51632C3075_515F11A5D947260B_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(CSC)C | DFE8800E3F52AEB0_D3F48BF67F343D9C_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCC2 | 3A8609BD399ECA14_1218435F63F8AC2F_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCCOCCC | 682A76408F5CE0BA_3239380811B1BF39_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC[Si](C)(C)C | 03D6F4D9635D7A5F_3B95CF53257C1F62_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C2=CC=CC=C2 | AEB58CEF1786EAE1_5810837CB6EA20E1_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=NC=CC=N2 | 00431AA10FC7752E_5CB3038C691FF44C_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(SC)C | 8C4B2D09FBECFC3D_BDCE53650ADF364B_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCC2CCCN2C(C3=C(N)C=CC=C3)=O | 0FBFFDDAE743208A_F41159EA4BC020EF_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C2=C(C=CC(=C2)OC)Br | 96B5F92C7D678FB2_23E93E50D50524DD_6031_UN | 26 |
COC(=O)N1CCCC(C1)C(=O)OCC2(NC(C)C)CCNCC2 | 3494EAECEC01AC9F_CB64E7ED8B9E74ED_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2CCOC)CCC3=CC=CC=C3 | 2312A133494B46AD_569D3D450FB0BCB6_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](CCC2=NC=CC=C2)N=N3 | DA08CCFC4CB39D26_E6C856F4D70AAEB4_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC(=C(C=C2)OC(F)F)Br | 61342DEB0901688F_CDC5EA17B751B87F_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCC2)NCC3=CC=CC=C3 | FF8508DCC43B1B02_FF196F68CF18292E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC2(CCCN2CC3=CC=CC=C3)C4=CC=CC=C4 | 8611F4927C34FEED_D9B344535A4B2819_6031_UN | 32 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC(=NC=C2)CCC3=CC=CC=C3 | 8966D645ECA673D4_6E9B09E8F904A366_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCCNC2=CC(=CC=C2)F | 52773FEA29AF52BA_AA8FDEB136CB9248_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=N[N]2CC)C | 860529DFCCA8C73B_C61ACBF9DE92467D_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NN=C([N]2C)CCC3=CC=CC=C3 | 793FA1F93CAB0547_2543538776614CE9_6031_UN | 28 |
COC(=O)N1CCCC(C1)C(=O)OCC(CC)=C | A13FB1D1C60CD82F_9C395F8681AB9767_6031_UN | 18 |
COC(=O)N1CCCC(C1)C(=O)OCCCCCCC#C | 8DEEF855A776A2E7_40A61B4E73D4E3F1_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC(N)C2=NC(=NO2)C3=CC=CC=C3 | 637D7CC3FE19486D_4B2DCAF57E94418E_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(NC)C2=CC=C(C=C2)Cl | 2AC32893FEF91BCD_44E3B24C7D1C5D2F_6031_UN | 24 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](CCC2=CC=CC=C2)N=N3 | 239A28A7D6AD67A3_DCB7DDA0F994349F_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCC(C)[N]2C(=NC3=C2C=CC(=C3)N)C(F)(F)F | 4C7623402EF4518C_B41209DB3C9A9859_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCCC(N)C2=CC(=CC=C2)C(F)(F)F | 77D81C3636C5D381_76AC43BAD40DEC9A_6031_UN | 27 |
COC(=O)N1CCCC(C1)C(=O)OCCC(C)[N]2C(=NC3=C2C=CC(=C3)N)C(F)(F)F | FCA12B5B10B050EE_5D9AA0CE8F0AFF6A_6031_UN | 31 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C[N](N=C2)CCC3=CC4=C(C=C3)OCC4 | 911FCAB16C97A6C0_624F2CFD1E19C289_6031_UN | 30 |
COC(=O)N1CCCC(C1)C(=O)OCC3=C[N](CC(F)(F)C2=CC=CC=C2)N=N3 | B9EAAF9377A2AC8D_FEC02892E88D13EE_6031_UN | 29 |
COC(=O)N1CCCC(C1)C(=O)OCCCSC2CC2 | 59111F808E3D74D1_600764E096CFFC7E_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCCC3=C2C=CC=NC2=CC=C3 | C2D9BFA32F3B81DF_908A3F823B62440A_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(C2=NC=C[N]2C)N)(C)C | 10FC1A08BBDE489E_D92630DF52AFF1E2_6031_UN | 25 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CSN=N2 | 9C9D7E16D4F64B6B_80FA994D09F72A3E_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=NC=CS2 | 4A2840C7E0D9DF16_606FD43AD17E96E5_6031_UN | 19 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CC=C(C=C2)C#N | 8749EB93B225022B_93FDBCD64B4CADF2_6031_UN | 22 |
COC(=O)N1CCCC(C1)C(=O)OCC(C(CC)C)OC | 72210BAE10526181_221F6168EE65FDF6_6031_UN | 21 |
COC(=O)N1CCCC(C1)C(=O)OCC3CC2CCC(N2C)C3 | F93B2E7EA91BB00B_064AEAA47B5E8809_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCC2=C(N=C(C(=C2)F)Cl)Cl | 5E5756D046ED7BC6_701FAD65B18DD144_6031_UN | 23 |
COC(=O)N1CCCC(C1)C(=O)OCCCC(C)CN | FA74ABF22F71A7C0_47848C95A7D37A28_6031_UN | 20 |
COC(=O)N1CCCC(C1)C(=O)OCC2=CN=C(Br)S2 | 837F5A34B08C32DB_884CBF867F7E1E32_6031_UN | 20 |
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