Dataset Viewer (First 5GB)
smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
---|---|---|
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3OCCC3C
|
61A77BD3826E0AD0_554BFAE008D564C8_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]4[C@@H]3C[C@@H]([C@H](N)C3)C4
|
46BED227B506FAC0_C42C347BD57866CD_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4OCCN(C3=NC=C[N]3C)C4
|
D5A12E82DD1700C8_C2748EE6925A3706_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CC=N3)Cl
|
0D478AE9F05191D4_9B5CA2C45361352F_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)C[N]4C=NC5=C4C=CC=C5
|
6A4C62355217EA6C_D39599117C2C621E_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C3=CC(=C(C=C3)C#N)OC)C
|
CA928819E9C1EAAB_1C9959404507872C_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3CC=CC[C@H]3C(F)(F)F
|
75B73288E947C8B3_BF13E424DFA89663_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCC3C(F)(F)F
|
C412961DA22965E7_7E3548A98D3F70DC_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[CH]3C[C]4(C3)C[C](F)(F)C4
|
03664099A090051D_705D49B866EDB726_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCO[S](C3=CC=C(C)C=C3)(=O)=O
|
9F00E1AC768FFAAC_F1073D91C6B341DE_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)F
|
72C28A4035E1B5CA_31DFF82E86E1AEF6_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)SCCC
|
66280DFE4F55A218_0F35D5988AB8C328_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC3(C)C
|
B507905F662FE96D_721ADC8AAE31BD56_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C#CC4=CC=CC=C4
|
B676094A32B73667_2C7E96D85A83E658_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(SCC(C)C)C=C3
|
5D2788481C30808E_1C2F1E2AAA16D3B6_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC3=C(C=CC=C3)[N]4C5CCNC5
|
3EE58EBE776215C1_11182A66738B2703_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOC(C(SC(OCC)=S)(C)C)=O
|
638F22078A9D29E0_ED9AB2798B82DF98_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)CC4=CC=CC=C4
|
D115ED5E5640599D_7C992800CA75ED13_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(CCOC)CC3OC3C4
|
34665161D018BA14_41DB0384941C5442_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F
|
62574CF46E39407D_6928F8ACA0884EAB_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC45OC3(CNC3)C(C4)(N)C5
|
0C90A2481B435AD4_3E1497F1CD23327B_6031_DP
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[CH]4CC[C]3(C[CH](N)C3)CC4
|
E9F2EA792F6EF722_92F20BA00BBB0C64_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C=C3)SC#C
|
FEECCB2A8189F7A6_FFECB6930C7574BB_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=CO3
|
604D760971365219_B98FBFAB7FD66881_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(C(C)(C)C)S3
|
7D4F0E9FF668DF88_74E07C8B31E9DE43_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3CCC3
|
73C7C8728AEC4405_E57C8F220F5F3C13_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@H]3C#N
|
671B18F39F54A2A6_1AB1DDD8F9CCE9BB_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC=C3C
|
FC5FFE9643C3DD3E_7C4804E5EDB0EE6E_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCCN(CCC3)C4
|
1639AFA93989D72A_4B8748CD29243403_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C4CCCC34
|
6EF6DD7D01E5FDC6_1C7FCF085F86E2C4_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C=CCN3
|
FFFE77A39546B3C4_B48365C8AFE617ED_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CS3)C4=CC=C(C=C4)F
|
647ECB40F285FF09_C7F373813425BC49_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C(=C3)Cl)OCCCO4
|
85A0706C2DF45C41_4EC755B5C9115A74_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CN)COC3
|
099F7B204E962602_2D9319A90583F9DD_6031_DP
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=NC=C(C3=C(OC)C=CC=C3)O4
|
2D5A162B068742F3_CAAB894BE96E0A3E_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=C(C(CN)N)C=C3
|
BC1080E3B2F89160_F818B6A59A953554_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34CCC[C@H]3CNC4
|
D8910C6EDD900932_D051909C172B7218_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC=C(CCC=C(C)C)C
|
B946ABF3E3D3B955_F663CDE1089ADB6C_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOC)CCC3
|
F7C0FE4D5CF581D7_9D09657C3708839F_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(C3=CN=C[N]3C)CN
|
A7E0A30CCDBABBAE_FA2BB1AE8568D9A1_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CN(C3=CC=CC(=C3)C)C(O4)=O
|
9E3B8AC029DAC12E_4AE90D1CF1E7E1E8_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34CCCN[C@H]3CCCC4
|
6DA12B92D29953F9_F0197B043929CED4_6031_DP
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3N(C)CCOC3
|
51DCA578CB9FF06D_AB609C48C67C5B17_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=C3)C4=CC(=CC=C4)Cl
|
A65A50212DF233A7_13E8A78F6A1E42D8_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(N=C3)C)C
|
670672E8B496498A_1E4EEBE20DE2813B_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)F)C4=C(C(=CC=C4)F)F
|
447E9FB9BA9243CD_5F83268CA2DBAF70_6031_UN
| 29 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=C(C=CC(=C3)C(OC)=O)C=C4
|
CCCC909662329D8A_E94BD50D52E2D874_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCNCC
|
1EB01C4D60706882_1221491DDA78048C_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C(=C3Br)Cl
|
C50D0724C9CDB947_9ABAE2E7791CF49A_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CC=C3)C4=CC=C(C=C4)Cl
|
E37B6971656B2B8B_AF2DCE0024F45864_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC[S]3(=O)=O
|
1814182E6BF56F27_3D039089E4D4B7D6_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(NC3=C(CC)C=CC=C3C)C
|
03F7CA4ADA0EF76D_E5FF57109CBA5AF9_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C3=C(N(CCCCCC)C=CC3=O)C
|
8414B52945073B32_8BE24EA78A011AE1_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC4=C3N=N[N]4C
|
FCD0FAF074E152EF_9941486129C45310_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(F)(F)CN3C(=O)OCC4=CC=CC=C4
|
9B9CCA2BCD4457A0_4136EA3E3BAA013C_6031_UN
| 31 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(C)N3
|
1ACADF44CE73C91D_1AEC4E56E4BD7275_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[NH]C4=C3CNCC4
|
1884FD2F01AFE7F4_47273D749E42DDA2_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C4=C3CCNC4
|
F50EDCF3F53CBDF8_6B044A996DB48BAE_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[S](=O)(=O)C3=NN=C[NH]3
|
CEE460B648EC4E71_759CB2B8C448AF6C_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C45CC3CC(CC(C3)C4)C5
|
A0F66439510EA9FF_0605A96C12AF21F1_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(Br)C3
|
30ECB3CF51DBE0B1_3676A0EC756BE552_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C]3(N)C[C]4(C3)C[CH2]C4
|
508D4B1F340906EC_BC0B51506CD67676_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(C)(NCCO3)C
|
101FF4932A4867CD_E8AB208E96E838DF_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(COC)CC3OC3C4
|
7E91E7E5A87E9AD1_AEFB343BFBE57F80_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(C)(C)C)CNCC3
|
FB06A524F8A1BD71_D362F28AF7F6F6AA_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=N3)C(C)(F)F
|
ED0164FAE383A602_D95A3A2752A05AD8_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCC(C(C)(C)C)CN3
|
4D71DA795AB482B7_3E1074C218354B74_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(N)CCC(F)(F)CC3
|
2FF8DFAC715D148F_A4EFD65FF25E5D64_6031_DP
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CN)(CC3)CO4
|
2378FD0F23A39C73_AA51D5C8A64A9E6E_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@]34[C@@H](C(OC3)=O)CCN4
|
55E02BE0FAC8973A_4852E26F1AD3FD26_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C)C4=C3CNCC4
|
6E29DAB9D8EDE6A0_789621BC50BAF112_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=CC(=C3)C4=CN=CC=C4)F
|
5BB8627B9C65411F_3E78EB71C237F6EC_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(N)(C3)C5(O4)CCC5
|
2CAE74493116B6C1_739456EC4213AB3F_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3OCC4(NC3)CCC4
|
9876EEE43F88E773_A8F66D2FE63553EC_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3C(CCN3)C4CC4
|
F5D88B6108D2A782_51C21CC80F79A523_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CC(N)(C3)CO4
|
78A66BCAD4A45B4B_71FEF4A650768ACD_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)C4=NC=C(C)C=C4
|
DBDB22A8201A8B5E_08932740F70090CF_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[NH]C(=N3)Cl
|
15992285EF3EDF27_C44F39CDC8D088BB_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=CC(=CC=C3)I
|
31D9DA1DA6D526D3_9439007D473B6D37_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(Cl)C3
|
92913536D21D5C29_E55DFD128799DC6B_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C=C3)OC(=N4)S
|
79727276DCFCCA46_C8527F77CDC587FF_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[C@@H](N)C3=CN=CC=C3
|
4A9AE5D11126FCE4_357C933C553FB61A_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H](OC)CN
|
B96F01D7352A336C_C0E9806CA02429CD_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]34[C@H](N)C[C@H](CC3)C4
|
8FFD390F2346F174_59A585A5F1B42436_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(OC)(C3)OC
|
42F0BFDFE796ED2E_8D91297205B8A5CF_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CNCC3
|
8A8FFA8C1996B88C_6E373D93A00142A0_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34CCC(CN)(OC3)C4
|
ED85C53DD35EE10F_96DE4C416E320897_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC34OC(C)C(C3)(N)C4
|
42D5F1CA9D6CCB0F_6378DB9D78BE4749_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC=C(O)C=C3
|
945C8B78B7275529_13BD8459CAEDFFEB_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4C[N]3N=CC=C3CNC4
|
2469261A137611B9_24D559109B230BEF_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CC=CC3
|
CC203F352D531011_98A19D8B499C29E2_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NN=C(Br)S3
|
7CC5B9DD7EA91312_FF034B3F1A90AC66_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCNCC3)F
|
AB146E19F0BDFE4A_4B562883F24C0E86_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(COCC3=CC=CC=C3)OCC4=CC=CC=C4
|
0CAA5747FCFB0860_03E06909FDED6F6C_6031_UN
| 32 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=CS3)C(F)(F)F
|
30286392CE8EC1CC_4834ECBA0E6F3B9D_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=CO3
|
4BF8EB75145A1E25_916C5FC7497FB3AF_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=NC=CS3
|
CB0FBA99881CD584_4DEBA1B184CFC8FC_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN(C)C(=O)C
|
406D74F2EC4DE376_73DB00617783027F_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=N[N](C=C3)CC4=CC=CC=C4
|
1CEC4E772264ED7D_0A5D7F852BC6CF61_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4=CC3=CC=N[N]3C=C4
|
C111AC908D0B0DD6_7C830424E7A3B58D_6031_UN
| 23 |
End of preview. Expand
in Data Studio
No dataset card yet
- Downloads last month
- 20