Datasets:
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UniChem

Dataset card Data Studio Files
xet
Community
UCI
int64
3
201M
smiles
stringlengths
1
3.66k
76,986,868
OC(C=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1)=NC(S)=Nc1cccc2c(O)cccc12
75,882,463
COC[C@@H](OC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC(C)N1CNC2=C1NC(N)N=C2S
77,892,109
N=C1N=C(O)C2N=CN(CC3(OCP4(=O)OCCC(c5cccc(Cl)c5)O4)CC3)C2=N1
78,369,114
CCCC(C1CCCCC1)C([SiH3])(CC)C(=O)OC1CCCCC1
83,480,768
C/C(=C\CNc1nc(C)[nH]c2ncnc1-2)CO
87,650,140
N#Cc1ccc(CC(CN)c2ccc(Cl)cc2Cl)cc1
94,125,170
CC(C)CCCCn1c(=N)[nH]c2c(F)cc(F)cc21
104,363,247
Cc1ccc(N=C(O)[C@H](C)N2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c(Br)c1
106,012,533
CC(C)N1CCC[C@H](CN=C(O)c2cn(C)nc2C(F)(F)F)C1
106,227,964
COc1cccc(CN=C(O)N2CC[C@]3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1
118,551,650
CCCCCCNC(=N)NCc1cc(F)ccc1F
122,945,219
COC(CN=C(O)NC(C)C(O)=NCc1ccccc1)C(C)(C)C
124,706,796
CC(C)c1ccccc1NC(=O)C(=O)NCc1ccccc1OC1CCC1
131,667,680
Cc1ccc([N+](=O)[O-])c(S(=O)(=O)NC2CCCc3occc32)c1C
132,922,103
Cc1ccc2c(c1)CCCN2Cn1nc(N(C)C)n(C(C)C)c1=S
132,852,058
O=C(c1cn(Cc2ccccc2)nn1)N1CCC(Cc2ccccn2)CC1
134,392,413
CC(CC(O)=Nc1cccnc1Cl)NCc1cnn(-c2ccccc2)c1
158,224,206
Cc1c(F)cccc1S(=O)(=O)N1CCC(N)CC1
160,033,764
CC(C)CC(N=C(O)C1COCCN1C)C(O)=Nc1nccs1
165,280,028
Oc1ncc(Cl)cc1-c1ccc(C(F)(F)F)cc1
168,546,013
COc1cc(CN=c2nc3c(=Cc4nc(O)[nH]c4O)cnn3c(=NC3CC3)[nH]2)cc(OC)c1
170,817,169
CC(=N)n1nc(-n2nc(C)c(CCC(=O)N3CCN(Cc4ccccn4)CC3)c2C)ccc1=N
170,925,003
Cc1ccc(S(=O)(=O)N2CC(=O)c3ccsc3C2)cc1
171,226,654
O=C(c1ccccc1)c1ccc(S(=O)(=O)CCS(=O)(=O)[O-])cc1.[Na+]
171,095,745
CCN=C(O)N1CCC(N=C(O)CC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)(c2ccccc2)c2ccccc2)CC1.Cl
171,564,919
OC1CCCCCCCCCCCCCCCCCCCCCCCCCC(O)(O)C(O)(O)C1(O)O
171,537,136
CCCCCC(=O)C=CC=Cc1ccc(O)c(OCCC)c1
171,797,636
O=C1CCC(=O)N1c1ccc2[nH]c3ccccc3c(=O)c2c1
171,751,936
Cc1ccc(C23CCC(CN(CCCn4c(O)nc5c(Cl)cccc5c4=O)C2)N3)cc1
172,720,716
C=C(C)CCc1cc(C=O)c(O)c(CCC(=C)C)c1O
173,250,790
CC/C(C)=C(C)\C=C(/C)Cl
174,712,884
CCC1(C)CCC=C(C)C1/C=C/C(C)(C)C
175,216,409
Cc1c(F)c(C2(C)N=C(O)N=C2O)cc2cc(C3N=C(O)N=C3O)oc12
176,304,125
CC(O)=NCC1CN(c2ccc(-c3ccc(CNCc4ccc(N)o4)cc3)c(F)c2)C(=O)O1.CO
176,259,032
COc1cc(F)cc(C2=CC=C(N)Cc3nc(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)[nH]c32)c1
176,476,105
CC(C)c1cc(C(O)=NC2CCNC2)ns1
176,598,593
CC(C)(C)C.CSc1ccc(-c2cn3nc(Br)sc3n2)cc1F
177,452,249
COc1ccc(-c2cncc(C3COB(O)C3)c2)cc1OC1CC1
177,635,213
CN(CCc1cccc(C#N)c1)C(=O)C[C@@H]1CNC[C@H]1O
181,237,807
CC(N=[N+]=[N-])c1ccc(OCC(F)F)cc1Cl
180,984,519
CC1(C)CN2CCn3c(nc(-c4ccc(F)cc4)c3Nc3ccc(F)c(F)c3)C2=N1
182,527,630
[N-]=[N+]=NCc1cccc(CF)c1
183,654,792
N=PC1=C=C=CC1
183,686,995
CC(C)COc1c(F)c(F)c(F)c(F)c1N=[N+]=[N-]
183,758,671
[N-]=[N+]=NOC(OCCCCF)(OCCCCCCl)C(CCCC(F)(OCCCCCF)OCCCCCCCl)(OCCCCCl)OCC(F)(F)C(F)F
184,673,073
CCNP(O)OC[C@@H]1CC(F)(F)[C@H](n2ccc(N=C(O)OCc3cc4cc(OC)cc(OC)c4o3)nc2=O)O1.CN(C)C=O
184,924,020
C=c1/c(=C(\C)C(C)C)oc2c(N(c3ccccc3)c3cc4c5c(c3)N(c3ccccc3C(C)(C)C)c3c(cccc3C(C)(C)C)B5c3cccc(CC)c3N4c3ccccc3C(C)(C)C)cccc12
184,841,996
CC1CC(O)=Nc2cc(C(O)=NCCC3CC3)ccc2N1C(=O)N1CCNCC1
186,771,920
Cc1nc(O)c2c(n1)CN(C(=O)c1c(C)sc3ccccc13)C2
188,758,865
C=Cc1ccc(C2(c3cc(C)ccc3C)c3ccccc3-c3ccc(N(c4ccc(-c5ccc(N(c6ccc7c(c6)C(c6ccc(C=C)cc6)(c6cc(C)ccc6C)c6ccccc6-7)c6cccc(F)c6F)cc5)cc4)c4cccc(F)c4F)cc32)cc1
190,056,519
C=C/C(=C\c1c(C)nc(Cl)n1-c1ccc(C(C)C)cn1)OC.CC(C)C
190,013,019
CC(=O)c1ccc2o[c]nc2c1.[Al+].[I-]
189,919,721
CCC=Nc1ccc(-c2cc[n+](CCC)cc2)cc1N=N
190,455,396
C.CC[C@H]1C=C[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1C.CC[C@H]1C=C[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.CO.CO.C[C@H]1C=C[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.C[C@H]1C=C[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1OP(C)OCCC#N.C[C@H]1[C@@H](F)[C@@H](O)C=C[C@@H]1COC(=O)C(C)(C)C.OC(=Nc1ncnc2[nH]cnc12)c1ccccc1.OC[C@H]1C=C[C@@H](n2cnc3c(N=C(O)c4ccccc4)ncnc32)[C@H](F)[C@@H]1O.[CH2]Cl.[H][H]
190,482,226
CC1(C)CC[C@@H](C(=O)Cc2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)CN1
190,917,891
Cl.O=S(=O)(c1ccccc1)c1ccc2oc3c(c2c1)CCCCC3
191,312,389
Cc1cc(N)cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cc1cc([N+](=O)[O-])c[nH]c1=N.Cc1cc([N+](=O)[O-])cnc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
193,135,767
CC1(C)CC[C@@H]2c3cc(OCC4CC(F)(F)C4)c(Cl)cc3-c3cc(=O)c(C(=O)O)cn3N21.COCCCOc1cc2c(cc1C1CC1)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2CCC1(C)C.COCCCOc1cc2c(cc1OC(F)F)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCC1(C)C.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1N1[C@@H]2CCCC1(C)C.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H]1[C@@H]2CCC1(C)C
193,308,731
CCc1nn(C[C@H](C)N)c(CC)c1S(=O)(=O)c1ccc(N2C(=O)CC(C)(C)C2=O)cc1.O=CC(F)(F)F
193,285,619
COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)on4)c(Cl)c3)ccnc2cc1OCCC(=O)N1CCC2(CC1)COC2.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)on4)c(Cl)c3)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)on4)c(Cl)c3)ncnc2cc1OCCC(=O)N1CCC2(CC1)COC2.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)on4)c(Cl)c3)ncnc2cc1OCCCN1CCC2(COC2)C1
193,605,523
Cc1ccc2c(c1)c1cc(Br)ccc1c1nccnc21.c1ccc(N(c2ccc3c(c2)c2cc(N(c4ccccc4)c4cccc5ccccc45)ccc2c2nccnc32)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
195,820,127
CCS(C)(C)c1ccccc1Nc1cccc2c1oc1c(C#N)cccc12
196,146,990
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
196,063,171
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
197,605,251
CSc1c(Br)cccc1CCl
197,672,167
O=C1CC(B(O)O)C12CCOCC2
198,258,231
C=C(C(C)C)N(C)CC(C)CCCCCCCNC(C)C
198,653,467
CC(C)S(=O)(=O)C1CCC(C(C)(C)C)C1
198,664,613
C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(Cl)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F
198,907,523
C1=C(c2cnc3c(c2)NCCS3)CCCC1
199,173,614
[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(Cn5nc(C)cc5C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
199,713,677
C=CC1CC(=O)N(c2cccc(CO)c2)C1
199,922,111
O=C(Cc1ccc2c(c1)OCO2)C1CCOC1
199,820,294
CC1(C)c2ccccc2Sc2ccc(N(Cc3ccccc3C3(c4ccccc4)c4ccccc4-c4ccccc43)c3cccc(-c4ccccc4)c3)cc21
200,182,884
CN/C(=C\C(C(C)=O)=C(\N)c1ccc(Cl)cc1)C(=O)N(C=O)Cc1ccccc1F
200,060,473
CN(CC(O)=NCOCCOCCN=C(O)CN(C)C(=O)CCCCCN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(=O)/C=C/c1ccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2c1