Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
2BDE8A9B6439B0E9_3515B2B64F14FC6F_6026_UN
|
FC1=C(C=CC(=C1)[S](=O)(=O)N3CCCN(CC2=NOC(=C2)C)CC3)OCC4CCOC4
|
UCXMURKOYATICI-UHFFFAOYSA-N
|
2BE11491650FFD71_1F931ACF9588D53A_6026_UN
|
COC1=C(C=C(C=C1)[S](=O)(=O)NCC2CCCCN2C3CC3)C4=CC=CC=C4
|
RTKGNUVCYPCWRI-UHFFFAOYSA-N
|
2CF65724B58D7D04_AA28127BCC52CE5F_6035_UN
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O(CC1C2=C(OCCN1)C=CC=C2)C3=CC=C(C=C3)O[P](=O)(O)O
|
KLFCYFCUURZEPT-UHFFFAOYSA-N
|
2D3F3E55BCB47723_6333453BB4F77A41_6026_UN
|
COC(=O)C1=CC(=C[NH]1)[S](=O)(=O)NCC2=C(C=CC=C2)CN3CCCCCC3
|
NMXPETKUUGOHNI-UHFFFAOYSA-N
|
2E3A637A3B6DF38B_A50402615C91631C_6006_UN
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C1(=NC=C(C=C1)[S](=O)(=O)NCC2CC2)C3=CC=C(C=C3)OC4CCOC4
|
DHODFGODQVMFQF-UHFFFAOYSA-N
|
2E7C38065B45D58A_02A2D740C642D7FB_6026_UN
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COC1=C(C=C(C=C1)[S](=O)(=O)NCC2CCN2C3CCCCC3)C4=CC=CC=C4
|
JJYJGQTZEBQLOY-UHFFFAOYSA-N
|
2F13C18DFCA98F66_2FF1D56D49BF9E19_6029_UN
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N(CC1=C(C=CC=N1)C(=O)O)[S](C2=C(CC)C=CC=N2)(=O)=O
|
FTFXMKUKHLGZMJ-UHFFFAOYSA-N
|
30076220BA6104AE_253697D1277ED19D_6034_UN
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NC1=CC(=CC=C1)CC3=NC2=C(C=CC=C2)N3C4=CNC(=CC4=O)C
|
JHVNTWFTJNNYIK-UHFFFAOYSA-N
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30985CCADA178217_4E7C8AAE8CFA29B7_6039_DP
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CC(COCC1=C(C=C(F)C=C1)C#N)N2CCNCC2
|
RAQSDJPUFXUMAR-UHFFFAOYSA-N
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30993F364DFD1056_91CBABB50A299606_6026_UN
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CC1=C(C=CC(=C1)[S](=O)(=O)NCC(N2CCCC2)C3=CC=CS3)Cl
|
SRPDEXXBZATZHM-UHFFFAOYSA-N
|
311FB7A81A5F9699_FB5298679C246622_6026_UN
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CC1=C(C=C(C(=C1)[S](=O)(=O)NCC(N2CCCC2)C3=CSC=C3)C)Br
|
XCIDGQKTVQDEOD-UHFFFAOYSA-N
|
3153885F16962A7C_7AB1DA4BF0415631_6038_UN
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CC1=NC(=C(C=C1)NC(C2=CSC3=C2C=CC(=C3)C)=O)N
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IIWNBKHONLOLLX-UHFFFAOYSA-N
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319AD73E191AFD10_D33C4B4FBB8434BB_7017_UN
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NC1=C(C(=CC=C1)[S](=O)(=O)N3CCC(C(C2=NC=CC(=C2)C)N)CC3)N
|
LAIJCZAZMAIRKV-UHFFFAOYSA-N
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31A678C52CF6DD24_BF30B35002C316C5_6029_DP
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N3CCOCC(CN[S](C2=CC(=C1N=CC=CC1=C2)[S](F)(=O)=O)(=O)=O)C3
|
XTSNCGWBEWVJGZ-UHFFFAOYSA-N
|
31A7DB05122C4644_DE964E31E654A31C_6026_UN
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ClC2=C1N=CC=CC1=C(C=C2)[S](=O)(=O)N[S](=O)(=O)CCC3CCCOC3
|
RKZCLRMFZHPYFT-UHFFFAOYSA-N
|
31B3C0C6CC7253D2_E53D21DF3B03141E_6038_UN
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N(CC(N1CCCCC1)C2=CC=CO2)C(=O)C3=CC(=C[NH]3)[S](=O)(=O)N4CCOCC4
|
RUOPDTRDPVHHPI-UHFFFAOYSA-N
|
324DDC84F8A2BA4F_07C838A166504788_6026_UN
|
COC(=O)C1=CC(=C[NH]1)[S](=O)(=O)N2CCCCC2CC3=C(C=CC=C3)C4CC4
|
VTXOMCDWBRCPRN-UHFFFAOYSA-N
|
32C54D697A136864_FC9F7091949ED08B_6038_UN
|
N(CCCC1=NC=C[NH]1)C(C2=CC=CC(=C2)[S](N3CCCC(C)C3)(=O)=O)=O
|
RREWQJPRXAQOSO-UHFFFAOYSA-N
|
32E0BCC1F7DFC655_7BD7FA7ADD1EA750_6026_UN
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CC1=NC=CC(=C1)[S](=O)(=O)NCC(N2CCOCC2)C3=CC=CS3
|
DNKGGEDRKXEOJZ-UHFFFAOYSA-N
|
332E0640F720EEEE_AF08466ABB8B3810_6038_UN
|
CC1=C(C=CN=C1)COC(=O)C2=CC(=C[NH]2)[S](=O)(=O)N3CCOCC3
|
ZHAFXKNGINIOIP-UHFFFAOYSA-N
|
341934CF7DA96789_3B6613E89952B421_6026_DP
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ClC1=CC(=CC=C1)OC2=CC=C(C=C2)[S](=O)(=O)NC3CCN(C)C34CCCNC4
|
HXJMSLXYTPSXNZ-UHFFFAOYSA-N
|
3444CFF1AA086DAD_20778BBDABD7A1DC_6038_UN
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CC1=C(C=CN=C1)COC(=O)C2=CC(=C[NH]2)[S](=O)(=O)N3CCSCC3
|
WNOIQXOKNMMXID-UHFFFAOYSA-N
|
34B7848475B99338_ECB618A1FC496AAE_6026_UN
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COC(=O)C1=C(C=CC=N1)[S](=O)(=O)NCC2=C(C=CC=C2)C3CC3
|
LARIOMVPHDOCQP-UHFFFAOYSA-N
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34CBB3E441CB1308_F62023A88630FD8D_6026_UN
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COC2=C1C=CC=CC1=C(C=C2)[S](=O)(=O)NCC3CCN(CC3)C4CC4
|
DFYZLLQSVRCQRM-UHFFFAOYSA-N
|
35B7B923B8E25358_D85B87C1CE2E2603_6026_UN
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COC(=O)C1=C(C=CC=N1)[S](=O)(=O)NCC2=CC=C(C=C2)C3CCCCC3
|
BTCNERVCEIYIAH-UHFFFAOYSA-N
|
363917F4F82E041C_AE3CB80DB5FCF509_6038_UN
|
N(C1=CC(=NC=C1)OC2CCOC2)C(=O)C3CCCN3C4=N[S](=O)(=O)C5=C4C=CC=C5
|
IOIOSZCMZHELHO-UHFFFAOYSA-N
|
3646F943F4A446A4_4E4CC8224BE2391E_6029_UN
|
COC(=O)C1=CC(=C(C=C1)N[S](C2=C(CCO)SC=C2)(=O)=O)[S](=O)(=O)C
|
VKTFNSQKJPQOPN-UHFFFAOYSA-N
|
36F4B1CEEB26BA07_560F2125E72805BF_6026_UN
|
CC1=CC(=CC(=C1)C2=CC=CC=C2)[S](=O)(=O)NCC3CCCCN3C4CC4
|
XHHKQTRMHVRQIA-UHFFFAOYSA-N
|
3745F400BFAB16E7_86FF5E9E4AF33BC7_6038_UN
|
CC1=NC(=C(C=C1)NC(C2=CC(=C(N=C2)C#N)C)=O)N
|
AGPHGTXPOUSWPK-UHFFFAOYSA-N
|
3831C137EF5D29DF_641C7DD703C675D1_6043_DP
|
N2C[C@H]1CN(C[C@H]1C2)C(=O)C3=CN=C(C=C3)N[S](=O)(=O)C4=CC=C(C=C4)C5CCCCC5
|
CADWVBCMPGVKGR-OYRHEFFESA-N
|
3875C8CD34F04901_970885823623E639_6026_UN
|
CC1=CC(=CC(=C1)C2=CC=CC=C2)[S](=O)(=O)NC3CCN(CC3)C4CCCCC4
|
JRBRFTOOIFMFMA-UHFFFAOYSA-N
|
39184FDED4B76045_B0CA2EFE53E3745E_7009_DP
|
N([S](=O)(=O)CC1=CC=C(C=C1)C2CCCCC2)C(C4=C(C3CCNC3)OC=N4)=O
|
LYZASOZCGIQBKZ-UHFFFAOYSA-N
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393A6D1AAB63D57D_C89908A96CA6290A_6026_UN
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ClC2=C(C=C1C=CC=CC1=C2)[S](=O)(=O)N[S](=O)(=O)CC3CCCC(O3)C4CC4
|
RCYXQVXMTYVMAL-UHFFFAOYSA-N
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3AB60866D393AEF8_EB6ED85F409307F7_6029_UN
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CC1=C(C=CC(=C1)OCC2CCCO2)[S](=O)(=O)N[S](C3=CN=CN=C3)(=O)=O
|
DXXRSYXQHHRSDG-UHFFFAOYSA-N
|
3AB7A87055D980AF_E9CA86C8049E87E2_6026_DP
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[S](=O)(=O)(C1=CC(=CC=C1)[S](=O)(=O)N2CCCCCC2)NC3CC(O)C3[N]4C=CC=N4
|
OLDZADMTEVYLRO-UHFFFAOYSA-N
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3B6D9603C56B3BCB_99C538CAD758E3D6_6026_UN
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ClC1=CC2=C(C=C1)C=C(C=C2)[S](=O)(=O)N[S](=O)(=O)CC3CCCC(O3)C4CC4
|
HDGHPISSFOUINL-UHFFFAOYSA-N
|
3BF115CBEF0FBAF7_5D3CD7B556638D55_6035_UN
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O(CC1C2=C(CNC1)C=CC=C2)C3=CC=C(C=C3)O[P](=O)(O)O
|
ANFLGLAATCEVKO-UHFFFAOYSA-N
|
3BF115CBEF0FBAF7_8B0558C9842289FB_6035_DP
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N3CC(COC1=CC=C(C=C1)O[P](=O)(O)O)C2=C(C=CC=C2)C3
|
ANFLGLAATCEVKO-UHFFFAOYSA-N
|
3BF2B9CC105675F2_F1914962456BF199_6034_DP
|
N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)CC3=CC(=CN=C3)Cl
|
JXNDCMDPPMQFIA-UHFFFAOYSA-N
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3C76ECAD75CD44E0_77414B13175CCD3B_6026_UN
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ClC2=C1N=CC=CC1=C(C=C2)[S](=O)(=O)N[S](=O)(=O)CC3CCCC(O3)C4CC4
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LWVJHHARSPWXNO-UHFFFAOYSA-N
|
3D28A13582CDEE3B_B0DF1D784F2D2210_6041_UN
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OC(=O)C1=C[NH]C(=C1)NCC(C2=CC=C(OC)C=C2)N3CCOCC3
|
UZSRUHYSYJZGGO-UHFFFAOYSA-N
|
3D4DAFFDBEB2C7E7_D08F6CE9DFFDF091_6038_UN
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C[N]1N=CC=C1C2=C(C=N[NH]2)CNC(=O)C3=CC=C(O3)[S](=O)(=O)N4CCOCC4
|
YZYMRVVLSTWKJD-UHFFFAOYSA-N
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3D9015219FEFFA4C_79E4F13D4842739C_7017_UN
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CC1=C(C=N[NH]1)[S](=O)(=O)N3CCC(C(C2=NC=CC(=C2)C)N)CC3
|
CERUIDIMEPOCTN-UHFFFAOYSA-N
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3DF2BE9A092D25D6_A288648DC8D68DCD_6026_UN
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CC1=CC(=CC=C1)OC2=CC=C(C=C2)[S](=O)(=O)NC3CCN(CC(C)C)CC3
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SFBWJZBSOOAMIQ-UHFFFAOYSA-N
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3EF01474DAB6BB82_A7D408D34119FB60_6026_UN
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COC1=C(C=C(C=C1)[S](=O)(=O)NC2CCN(CC2)C3CCCC3)C4=CC=CC=C4
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GSAIOIYPSLMFFC-UHFFFAOYSA-N
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3F5772AE4F035FD7_6E16959B92C7F88C_6026_UN
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CC2=C1C=CC=NC1=C(C=C2)[S](=O)(=O)N[S](=O)(=O)CC3CCCC(O3)C4CC4
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FFMZCXOCZBNJII-UHFFFAOYSA-N
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3F8CE30FF6A9627C_B2A8AF4E3D6BA57D_6038_UN
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CC1=NC(=CC(=C1)CNC(C2=CC=CC(=C2)C(N)=O)=O)C
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CCIRPVAIJBREHV-UHFFFAOYSA-N
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3FAE84BCBF917CBA_54972D5B8900C13D_7017_UN
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CC1=NOC2=C1C=C(C=N2)[S](=O)(=O)N4CCC(C3=CC=C(N)C=C3)CC4
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YTBDJUNDNXBCGT-UHFFFAOYSA-N
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3FE9313B6BD6345F_C2840BC3F9047616_6031_UN
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O(C(=O)C1=CC(=C(C(=C1)F)N2CCNCCC2)F)CC3=CSC(=N3)CN(C)C
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RZXINUHJPZKZDI-UHFFFAOYSA-N
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41D7B343F940837D_1237D25E0AEAD5CD_6038_UN
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CCOC1=C(C=C(C=C1OC)CNC(C(C)SC2=CC=C(C=C2)[N](=O)=O)=O)OC
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BIMIHOMVDWIRFF-UHFFFAOYSA-N
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420305248FDEDBC6_5FCC17DB40BAB0FE_6026_UN
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COC1=CC=C(C=C1)OC2=CC=C(C=C2)[S](=O)(=O)NC3CCN(CC3)C4CC4
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RZLAUWYHKXYHCY-UHFFFAOYSA-N
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4246FFC1635A99FA_39B0EA9E1FD72117_6038_UN
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CC2=NC=C1C(=CC=CC1=C2)NC(=O)C[S](=O)(=O)NCC3CCCO3
|
PGSFYKCWGGNJSF-UHFFFAOYSA-N
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43808D7ADF8C43B1_A715F2589CD0EDD6_6041_UN
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COC1=C(C=C(C=C1)N=C=O)NCCCCCCN2C(C=CC2=O)=O
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HXPMGVOJNNIVCP-UHFFFAOYSA-N
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43B15FDCDE45AEE1_6D2479E306E9A50B_6035_UN
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CN(C)C(=O)CC2(COC1=C(C=C(N=C1)Cl)CC#N)CC2
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SIXZHUXIOYMDLS-UHFFFAOYSA-N
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45E9181C26C4802E_838835939CAE4B66_6041_UN
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COC1=NC(=C(C=C1)NC2=CC(=C(C=C2)F)[S](=O)(=O)N3CCOCC3)C
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YSMLTTSSOQIHGK-UHFFFAOYSA-N
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473AE0CF5D5A422A_1753695FC6D7939B_6038_DP
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N4CCC3CC(OC(=O)C1=CC(=CC=C1)[S](=O)(=O)NCC2=CN=CC=C2)CCC3C4
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FENCHMOPHOFDPN-UHFFFAOYSA-N
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47990BA2F02D596D_184A0018AC18AB41_6029_UN
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N([S](=O)(=O)CC1CCCC(O1)C2CC2)[S](C4=C3SC=CC3=CC=C4)(=O)=O
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PTXUYBCJCFVFJK-UHFFFAOYSA-N
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49752CA42299070F_0B8C49CE7555129A_6038_DP
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O(C1=CC=C(C=C1)O[P](=O)(O)O)C(C(C2CNC2)F)=O
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ZMJOWKOKNJVBLF-UHFFFAOYSA-N
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4ADFC23B8C3CFB52_934C8D250D1F60B8_6041_UN
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C1(=C(C=CC=N1)[S](=O)(=O)N2CCCCC2)NC3=CC(=C(OC(C)C)C=C3)C
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YKWOOSRGPVWIOI-UHFFFAOYSA-N
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4B7982C6D4348674_5186D3E641F99177_6034_UN
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CC(C)CN1C(=CC(=O)N(C1=O)C2=CNC(=CC2=O)C)N
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NUSGZOXLUWZDSZ-UHFFFAOYSA-N
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4C228FE9A65FB1CC_52A12CBC9D62AFBF_6026_UN
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COC1=C(C=CC=N1)[S](=O)(=O)NCC2=CC=C(C=C2)CN3CC[S](CC3)=O
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DSQBJSSYQWDPRA-UHFFFAOYSA-N
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4D0B9197F6135D01_8D8FF9F985A40748_6038_UN
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N(C2=C1C=CC=CC1=NC=C2C#N)C(C4CCN(C3=CC=CC(=N3)C(N)=O)CC4)=O
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XPBKOCOKKJZAPE-UHFFFAOYSA-N
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4D38469366D8B367_A897E0DD5D4076C1_6034_UN
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ClC4=C(C=NN(C2=NC1=C(C=CC=C1)N2CC3(CN(C)C)COC3)C4=O)N5CCOCC5
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KRKZQOPZJOZICF-UHFFFAOYSA-N
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4DF700FF5CAA8887_A98ABE6E9DC86256_6031_DP
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NC(CC1=CC(=NC(=C1)Br)Br)C(=O)OCCC2CNC2
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MVAPSGYTFXRNPD-UHFFFAOYSA-N
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4DF700FF5CAA8887_F6C914951DED2010_6031_UN
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NC(CC1=CC(=NC(=C1)Br)Br)C(=O)OCCC2CNC2
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MVAPSGYTFXRNPD-UHFFFAOYSA-N
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N(CC1CCCN(C1)C2=NC=CC=N2)C(=O)C=CC3=CC=C(C=C3)[S](=O)(=O)N4CCOCC4
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ONIZOJMEUIFERU-UHFFFAOYSA-N
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4EA0DF8BFE0F84F0_BDE98A70E73A1682_6038_UN
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C[N]1C=NC(=C1)C(CNC(=O)C2=CC(=C[NH]2)[S](=O)(=O)F)N3CCCC3
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N(C1=C(C=CC=C1)[N]2C=CN=N2)C(=O)C3=CC=C(C=C3)N4CCCN[S]4(=O)=O
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DCACHKDFNFIHFF-UHFFFAOYSA-N
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COC(=O)C1=CC(=CN=C1)[S](=O)(=O)NCC2=C(C=CC=C2)CN3CCCC3
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CC1=CC(=O)N(C(=N1)C2=CC(=CC=C2)N)C3=CNC(=CC3=O)C
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SHPMKWNMLIUGFR-UHFFFAOYSA-N
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50C24467351DB51B_0438352216A58091_6038_UN
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O(CC2=CC1=C(C=CS1)[NH]2)C(C3=CC(=C[N]3C)[S](N4CCCC(C)C4)(=O)=O)=O
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VPCHZBMFDFIIKS-UHFFFAOYSA-N
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51E6B63EB65CD2B7_24D056C08E140B5B_6034_UN
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CC2=C1N=C(N(C1=CC=C2)CCN3C=C(C#N)C(=O)NC3=O)N
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JSXYCHDQNGJWAZ-UHFFFAOYSA-N
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CC1=C(C(=CC=C1)[S](=O)(=O)N3CCC(C(C2=NC=CC(=C2)C)N)CC3)C
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ZDUGKZZBUQORHR-UHFFFAOYSA-N
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523C5C404C9AA099_B20F1E6DF750FBB8_6038_DP
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N3CCCC4(CNC(=O)C1=CC=C(C=C1)[S](=O)(=O)NCC2=CC=CS2)CC34
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DQLNTRVUSZYTDM-UHFFFAOYSA-N
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ClC2=C(C=C1C=CC=CC1=C2)[S](=O)(=O)NCC3CCN3C4CC4
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CTASWMPLJZOSJA-UHFFFAOYSA-N
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534A313A3CEF8858_6330A0CAF52F4CC0_6026_UN
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[S](=O)(=O)(C1=CC2=C(N=C1)ON=C2C3CCOCC3)N4CCCC4C[N]5C=CC=N5
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XWVNITZZPUPGNA-UHFFFAOYSA-N
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53B688644E335538_D05FCC260DA3537E_6041_UN
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OC(=O)C1=C(C=CC(=C1)[S](=O)(=O)N2CCOCC2)NCC(C3=NC=C(C)C=C3)(C)C
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ZWZKQDHMYCUDJF-UHFFFAOYSA-N
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53ECE3AE814C59B4_14F02F01586145BB_6029_UN
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N(C1CCN(O)C1=O)[S](C3=CC2=C(N=C(C)C=C2Cl)C=C3)(=O)=O
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RXGCCSBGZJJJNI-UHFFFAOYSA-N
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N(CC[N]1N=CC(=C1)[N](=O)=O)[S](C2=C[N](CCOC)N=C2)(=O)=O
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VMYRZRCSFOORRV-UHFFFAOYSA-N
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N2([S](=O)(=O)C1=CC(=CC=C1)O)C(C)CN(CC2)C3=NC=CC(=C3)CN
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NKFWKGIFHSVYOD-UHFFFAOYSA-N
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54816C98E9974D66_D3AEC7F991E94CD9_6038_UN
|
N(CC1=CC=C(S1)[S](=O)(=O)N)C(=O)C2CCN(CC2)CC3=CC=NC=C3
|
UFEOFCIHHMWYLJ-UHFFFAOYSA-N
|
54C651B27C730655_BDBAAB6E354F7BB2_6029_UN
|
N([S](=O)(=O)[C@@H]1C[C@H]1C2=CC=CC=C2)[S](C4=CC3=C(C(O)CCCO3)C=C4)(=O)=O
|
ZBWGYCVWKMAXED-LVLJQFTKSA-N
|
5583807E43C26346_9DBD6E2680556C27_6029_UN
|
N(CC1=CC=C(C=C1)CO)[S](C2=CC(=C(C=C2)O)OC)(=O)=O
|
BCECRBRGYWJQBF-UHFFFAOYSA-N
|
56B790931FF934F2_7C54396806419B70_6038_DP
|
N2CCC(C1CC1)C2COC(=O)C3=CC(=CC=C3)CN[S](=O)(=O)C4=CC(=CC=C4)F
|
SIXQJHOGPNLRFJ-UHFFFAOYSA-N
|
57E36981D906E383_7390965879238651_6026_DP
|
[S](=O)(=O)(C2=C1SC=CC1=CC=C2)NCC4=C(C3CNC3)OC=N4
|
LPONBJGGTMHXSG-UHFFFAOYSA-N
|
58CE625F7CC93AF1_B870DF8071D9C1A4_6038_UN
|
CC2=C1N=CC(=CC1=CC=C2)OC(=O)C3=CC(=C[NH]3)[S](=O)(=O)N4CCOCC4
|
SVPAXPCITGDUKI-UHFFFAOYSA-N
|
58E8886DE0100ACA_004CE6AEF62BFFAF_6038_UN
|
C[N]1C(=NC=C1)[C@H]2[C@@H](CCCO2)NC(=O)C3=CC(=C(C=C3)F)[S](=O)(=O)NC4CC4
|
DUVSEWOJPCIWNQ-NVXWUHKLSA-N
|
5938E15FEB012884_233EC09585729049_6026_UN
|
COC(=O)C1=CC(=C[NH]1)[S](=O)(=O)NCC2=C(C=NC=C2)OCC3CCOC3
|
PEEDRWOGAGXRQD-UHFFFAOYSA-N
|
594DDC2924A8391A_39FFC3CBB8DC6A58_6031_UN
|
CC1=C(C=C(C(=C1)[N](=O)=O)C(=O)OCC2(CN)C3(C2)CCC3)Cl
|
SGABFNZCQVUNQX-UHFFFAOYSA-N
|
59B02CEF4FA286D8_390C8705EC2D8A36_6041_UN
|
CCC(C#N)C1=CC=C(C=C1)NC2=C(C=CC(=C2)[S](=O)(=O)N3CCOCC3)N4CCCC4
|
GKKYOYRPCCCZCD-UHFFFAOYSA-N
|
5A362557FE456A4A_8E404A33337097B7_6026_UN
|
CC1=C(C(=CC=C1)[S](=O)(=O)N3CCC(CC2=CC(=C(C)C=C2)C)CC3)C
|
FMYARLNMRHUCOR-UHFFFAOYSA-N
|
5BAE3E32728DE9BF_1F01086A559A8FC6_6026_UN
|
FC1=C(C=C(C=C1)[S](=O)(=O)N[S](=O)(=O)CC2=CC=C(C=C2)C3CCCCC3)Cl
|
ZTGOSFVXRUPAMQ-UHFFFAOYSA-N
|
5BD7E869ADFF6AF0_B7F20476286D16A2_6038_UN
|
N(CC1C(CCCC1)N2CCCC2)C(C3=CC(=C(OC)C=C3)[S](=O)(=O)NCC4=CN=CC=C4)=O
|
JREVACMBGNTVRC-UHFFFAOYSA-N
|
5CCEEAAD0A8A5C9D_0FDE87C3BC0F665D_6034_UN
|
CC1=NC2=C(C=C1)N=C(N2C3=CNC(=CC3=O)C)C4=CC(=CC=C4)N
|
HPFWWSRDBJFKBG-UHFFFAOYSA-N
|
5D4E8699FBB69EFA_33FC85F4B097521A_6035_UN
|
COC1=C(C=CC(=C1)CCOC2=NC(=CC(=C2[N](=O)=O)C(OC)=O)C)N
|
UFQLQWYTWXJOFC-UHFFFAOYSA-N
|
5D63A0F9E12FF572_53731C8D738E9942_6041_UN
|
C1(=NC=C(C=C1)[S](=O)(=O)N3CCC(CC2=CC=CC=C2)CC3)NC4CCCC5(C4)OCCO5
|
CJWWMMLMVOCRHM-UHFFFAOYSA-N
|
5E2437D5961CDB98_DE191D82B420FB94_6029_UN
|
N(CC[N]1N=CC(=C1)[N](=O)=O)[S](C2=C[N](CCCOC)N=C2)(=O)=O
|
DJHHNXGJKHYYBE-UHFFFAOYSA-N
|
5E6CB3C0AD19678A_2E2C4AD81B2CB061_6038_UN
|
CC2=C(C=C1C=CN=CC1=C2)OC(=O)C3=CC(=C[NH]3)[S](=O)(=O)N4CCOCC4
|
HHSDFMDZAFOKFP-UHFFFAOYSA-N
|
5E85DDE046B20F28_4CE616E85F66F6CE_6041_UN
|
CCOC1=NC=C(C=N1)NC2=C(OC(C)C)C=CC(=C2)[S](=O)(=O)N3CCOCC3
|
IPZGARQEVYRNIA-UHFFFAOYSA-N
|
5EC303C51618AB86_984086A808466C17_6041_UN
|
CC(C)OC1=NC(=C(C=C1)NCCC2=CC(=C(C)C=C2)[N](=O)=O)C#N
|
HFNFPNMWYJXAEY-UHFFFAOYSA-N
|
Subsets and Splits
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:5', providing a basic filter on a specific subset of data.
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:4', providing a basic filter on a specific subset of data.