Datasets:
aanyam
/
lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,246,296
COc1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2[C@@H](C[C@@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3
3,246,300
COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O
3,246,309
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@@H](O)[C@H](N(C)C)[C@H]1O
3,246,324
O[C@@H](COc1cccc2ccccc12)CN1CCOCC1
3,246,349
CN1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
3,246,363
Cn1c(=S)c2[nH]c(SCCCc3ccccc3)nc2n(C)c1=O
3,246,393
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CCCCO)N1
3,246,416
N=C1[C@@H](O)[C@]2(I)c3ccccc3N3C(=N)[C@H](O)[C@@H]4c5ccccc5N1[C@@H]4[C@@H]32
3,246,449
Cc1cccc(C(=O)O)c1C[C@H]1NCC[C@H]2c3ccccc3N[C@@H]12
3,246,455
N[C@@H]1[C@@H]2[C@@H]3C[C@H]4N(CC[C@@]14C(=O)C(=O)O)CC3=CCO[C@@H]2CC(=O)O
3,246,502
Cc1ccc(C)c([C@@H]2NC(=O)c3ccccc3N2)c1
3,246,535
N=C(N)S[C@H]1c2ccccc2-c2cc([N+](=O)[O-])ccc21
3,246,550
[O-][n+]1c(CN2CCCCC2)nc2cccc3c2c1-c1ccccc1-3
3,246,559
COc1ccc2c3c(ccc2c1)N[C@H](C(=O)O)CC3
3,246,561
CN1CCN(c2ccc([N+](=O)[O-])c3[nH]o[n+](=O)c23)CC1
3,246,573
CCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1
3,246,574
Cn1c(C[C@@H](O)c2nc3ccccc3n2C)nc2ccccc21
3,246,581
COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
3,246,617
FC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3[C@H]2c2cccnc2)cc(C(F)(F)F)c1
3,246,618
O=S(=O)(c1cccc(C(F)(F)F)c1)N1c2ccccc2-n2cccc2[C@H]1c1cccnc1
3,246,626
NCc1nnn(Cc2ccccc2)c1N
3,246,630
Cc1ccc2c(c1)N[C@H](c1ccc(C(=O)O)cc1)c1cccn1-2
3,246,675
NC1=C(O)C(=O)[C@H](c2c[nH]c3ccc(OCc4ccccc4)cc23)O1
3,246,694
C[C@@H](CCC(=O)O)C(=O)O
3,246,702
CC[C@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
3,246,719
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1
3,246,797
COc1ccc(OC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1
3,246,799
COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1
3,381,553
C=CCn1c(O)c(/C=N/c2ccc(N(CC)CC)cc2)c(=O)[nH]c1=O
3,397,945
C[N+]1=Cc2cc3c(cc2CC1)OCO3
3,555,866
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccccc1N1CCCC1
3,708,390
Cc1ccc(-n2c(O)c(/C=N/C3CCCCC3N)c(=O)[nH]c2=O)cc1C
3,726,413
C=CCn1c(O)c(/C(C)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O
3,787,404
C/C(=N\CCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
3,833,960
CCCCn1c(O)c(/C(C)=N/CCN2CCCCC2)c(=O)[nH]c1=O
3,864,541
CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21
4,172,142
CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
4,243,406
Nc1cccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1
4,323,243
C=CCn1c(O)c(/C=N/CCN(C)C)c(=O)[nH]c1=O
4,336,830
CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
4,368,074
CC/C(=N\CCCN(CC)CC)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
4,394,541
CC(=O)N1CCN(c2ccc(/N=C/c3c(O)n(Cc4ccccc4)c(=O)[nH]c3=O)cc2)CC1
4,441,427
O=c1[nH]c(=O)n(C2CCCCCC2)c(O)c1/C=N/Cc1ccc(F)cc1
4,885,253
Cc1cc(/N=C/c2c(O)n(-c3ccc4c(c3)OCO4)c(=O)c3ccccc23)ccn1
4,894,887
CCN1CCCC1C/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
5,273,569
COc1cc2ccc(=O)oc2c(O)c1O
5,280,378
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
5,280,460
COc1cc2ccc(=O)oc2cc1O
5,280,567
Cc1cc(=O)oc2cc(O)ccc12
5,280,953
COc1ccc2c(c1)[nH]c1c(C)nccc12
5,281,073
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
5,281,404
Cc1nccc2c1[nH]c1ccccc12
5,281,406
COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O
5,281,416
O=c1ccc2cc(O)c(O)cc2o1
5,281,611
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
5,281,614
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
5,281,707
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
5,281,708
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
5,284,352
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12
5,285,253
CC(C)N1CC2=C(OC(N)=C(C#N)C2c2cccnc2)/C(=C/c2cccnc2)C1
5,287,341
COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1
5,290,769
COc1cc2c(cc1OC)/C(=C/C#N)NC(C)(C)C2
5,307,522
CN1CCc2c(sc3c2C(=O)NC(/C=C/c2ccco2)N3)C1
5,309,506
Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1
5,311,191
CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
5,311,367
Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O
5,312,137
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
5,312,145
CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
5,322,280
Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3
5,322,315
O=c1oc2cc(O)ccc2c2c1CCCC2
5,348,533
CCc1cc2c3c(c(=O)oc2cc1O)CCCC3
5,351,036
CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O
5,351,951
Cc1cc2nc3[nH]c4c(Cl)cc(Cl)cc4c3nc2cc1C
5,351,954
Cc1cc2cc3c(=O)[nH]c(=O)[nH]c3nc2cc1C
5,353,636
O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1
5,353,685
COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O
5,353,830
O=C1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)N1
5,358,907
CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O
5,360,356
O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c2o1
5,361,807
Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccccc1
5,372,720
O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
5,377,877
CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21
5,381,219
O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2
5,381,321
CCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O
5,383,615
FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
5,384,392
Cc1cc(=O)oc2cc(O)c(CN(C)CC(=O)O)cc12
5,388,983
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
5,389,017
CCN1CC2=C(OC(N)=C(C#N)C2c2ccccc2)/C(=C\c2ccccc2)C1
5,389,037
CCc1cc2c(=O)c(-c3cscn3)coc2cc1O
5,389,045
CN(C)c1ccc(/C=[N+](\[O-])C2SC(=S)N(C)C2(C)C)cc1
5,389,108
CCOC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N(CC(C)C)CC(C)C
5,389,207
Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12
5,389,254
Cc1oc2cc(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1
5,389,259
COc1ncnc2c1N[C@@](C)(O)c1c(F)c(F)c(F)c(F)c1S2
5,389,286
N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1
5,389,288
O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2
5,389,292
O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2
5,389,312
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1
5,389,316
CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1
5,389,352
COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)c1