CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,779,745 | [C-]#[N+]c1ccccc1-c1cc(-c2ccc(-c3ccc(-c4cc([N+]#[C-])c(-n5c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c([N+]#[C-])c4)cc3)cc2)nc(-c2ccccc2[N+]#[C-])n1 |
141,278,447 | CNN(NC)C(C)CSSS |
88,576,046 | C=CCCC(Cl)CCCCC(Br)CCCCC |
32,272,592 | CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 |
142,634,042 | O=C(O)C(O)C(O)CCCCCCCCBr |
154,109,167 | c1cnc(-c2cc3ccccc3[nH]2)c(-c2cc3ccccc3[nH]2)c1 |
166,935,094 | CC(C)(c1ccc(COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1)N1CCN(c2ccc(C#N)cc2F)CC1 |
87,846,797 | CCOCC(COCC)(COC(=O)CCCCCOC(=O)CO)COC(=O)CCCCCOC(=O)CO |
10,831,665 | CCCCCCCCCCCCc1cc(C)c(CC(=O)OCC)n1C |
72,053,898 | CCC(=O)NCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C |
23,285,690 | Cc1ccc(C(=O)c2ccc(C(C)c3ccc(NS(N)(=O)=O)cn3)[nH]2)cc1 |
92,892,408 | COc1ccc([C@@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCc2ccc(F)cc2)cc1 |
8,011,948 | Cc1c(O)ccc2c(COC(=O)c3ccc4c(c3)OCO4)cc(=O)oc12 |
171,347,047 | CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)CC1CN |
163,587,478 | COc1ccc2c(n1)sc1nc(-c3ccc(S)nc3)cn12 |
91,968,702 | CN(C)c1cnnc(N2CCN(C(=O)c3cccs3)CC2)c1 |
165,019,306 | COC1CC(c2cn3cc(CC(=O)c4coc(-c5ccnc(C)c5)n4)c(OC(C)C)cc3n2)C1 |
146,601,152 | CN(C)C1Nc2cc(Cl)ccc2O1 |
132,233,392 | Cc1ccc(C(OS(C)(=O)=O)C(N)=O)nc1 |
19,100,435 | O=CC(C=O)C(=O)O |
154,199,078 | CCCCCc1cccc2oc(=S)[nH]c12 |
16,820,831 | O=C(CCCc1ccccc1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 |
154,165,759 | OCC(O)C(O)=CC1C=CC2OC2C1 |
170,201,887 | Cc1ccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)ccc3n(-c3ccccc3)c2c1 |
67,270,180 | CC(C)(C)C(O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1cccc(C#C[Si](C)(C)C)c1)NC(=O)O |
69,991,422 | c1cc[n+](-c2cccc3cccnc23)cc1 |
167,439,723 | CC[C@H](C)Oc1cc(Nc2cc(NC(C)=O)ncc2-c2ccn(C)n2)nc(S(C)(=O)=O)c1 |
45,899,977 | CN(C(=O)CCNC(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 |
157,868,205 | CS(=O)(=O)C1CCNCC1.Cc1ccc(-c2cc(-c3nc(C)n(Cc4cccc(Br)c4)n3)no2)cc1.Cc1ccc(-c2cc(-c3nc(C)n(Cc4cccc(N5CCC(S(C)(=O)=O)CC5)c4)n3)no2)cc1 |
153,966,746 | CCS(=O)(=O)N(Cc1ccc(C(=O)O)cc1F)c1cccc2cnn(C)c12 |
67,272,158 | CC(C)(NC1CCCc2cccnc21)c1ccccn1 |
42,377,462 | Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@@H](OCc2ccccc2)C1 |
52,245,521 | Cc1csc(=O)n1CCC(=O)NCCN1CCCC[C@H]1C |
89,912,743 | C=COC(=O)C12CC3CC(CC(C3)C1)C2.OCCO |
89,545,619 | COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(OC[C@H]3CCNC[C@@H]3c3ccc(F)cc3)cc2F)c(OC)c1 |
69,192,137 | Cn1c2c(c3ccc(Cl)c(Cl)c31)CN(C(=O)OC(C)(C)C)CC2 |
67,272,609 | CCCCCNC(=O)N(C)c1cc(-c2ccc(CCC(=O)O)c(OCC)c2)ccc1F |
145,780,584 | CCC1(CC)CC2(CC(C)(C)N1)OCC(C)(C(=O)O)CO2 |
89,399,125 | CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#COc1ccc(-c2ccc(-c3ccc(C(=O)OC(C)CCC)c(F)c3)s2)cc1 |
93,621,021 | C[C@@H](C(=O)NC(N)=O)N1CCN(C(=O)N(C)Cc2ccccc2)CC1 |
67,790,844 | CCN(CC)c1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O |
58,451,843 | CSCCNC(=O)c1ccc(-c2ccc(C(=O)NCCSC)cn2)nc1 |
41,102,887 | COc1cccc(NC(=O)[C@H](Sc2nnc([C@H]3COc4ccccc4O3)n2C)c2ccccc2)c1 |
124,149,583 | COC(=O)c1cc2cc(F)c(Br)cc2n1S(=O)(=O)c1ccc(C)cc1 |
124,466,759 | CCS[C@H]1C(C(=O)c2ccc(CC)cc2)=C(CC(=O)O)C(=O)N1C |
135,271,774 | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)c4ccc(-c5cccc6ccc7ccccc7c56)c5ccccc45)cc3)cc2)cc1 |
16,021,585 | COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)c1 |
24,777,045 | CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC1=O |
117,755,313 | CC(C)c1cc#ccc1OC(F)(F)F |
88,046,906 | CCCCC[N+]([O-])(O)CC(C)C |
166,923,721 | CCOC(=O)C1(CC)CC(C(=O)CC)C1 |
37,668,567 | Cc1ccc(NC(=O)C2CCN(C(=O)c3ccsc3)CC2)nc1 |
170,447,946 | CC1(C)CCC(C)(C)c2cc(-c3cc4c(cc3N(c3ccc5c(c3)C(C)(C)CCC5(C)C)c3ccc5c(c3)C(C)(C)c3ccccc3-5)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)ccc21 |
143,507,275 | CC1CC(/C=C/CNCCCCCCNC(=O)OC(C)(C)C)C1 |
139,862,892 | C=Cc1ccc2cc(C(F)=C(F)C3CCC(CC)CC3)ccc2c1F |
168,908,034 | COC(=O)c1ccc(/C=N/NC(=O)c2cccc(F)c2F)c(F)c1 |
149,442,168 | CN1CCN(CCN2CCN(C(=O)c3cc4cc(Cc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1 |
97,331,993 | O=C(N[C@@H]1CCc2cc(Cl)ccc21)N1CCCC2(C1)OCCO2 |
18,321,058 | CN1CCC(C2CCN(C(=O)C(Cc3cccc([N+](=O)[O-])c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1 |
51,055,071 | CCOC(=O)Cc1csc(NC(=O)c2cc(F)ccc2NC(=O)N2CCCC2)n1 |
99,609,799 | O=C1O[C@H](C(=O)O)Cc2c(Cl)cc(Cl)cc21 |
1,493,300 | Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2c(-c3ccccc3)[nH]c3ccccc23)c1 |
11,198,144 | Cc1cc(C(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)no1 |
57,907,956 | CC#Cc1ccc(N2CCN(C[C@H](O)COc3ccc4c(c3)CC(=O)N4)CC2)cc1 |
145,513,811 | CC/C=C(/N)CC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1 |
68,996,788 | CN1Cc2cc(-c3cnc4ccccc4n3)ccc2C(c2ccc3cc[nH]c3c2)C1 |
163,661,969 | [H]/N=C1\C(=C(N)O)NNN1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1 |
54,196,347 | NC(=O)c1c(OCc2ccc(Br)cc2F)nsc1NC(=O)NCCCN(CCO)CCO |
68,873,798 | COc1ccc(-c2ccc(COc3ccc(Cl)cc3-c3cccc(-n4nc(C(=O)O)cc4C(F)(F)F)n3)cc2)cc1 |
140,763,053 | N#Cc1ccc(-n2nc(C(=O)O)cc2-c2cccnc2)c(C(F)(F)F)c1 |
118,128,802 | COCCN1C[C@@H](NC(=O)Nc2c(C)c(OCC(CO)CO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1 |
100,741,190 | O=c1sc2cc(S(=O)(=O)NCc3ccccc3Cl)ccc2n1Cc1ccccc1 |
166,936,001 | CCCCNC(=O)c1ccc(C2=Nc3ccccc3N(C)C2(C)C)s1 |
125,141,415 | CCCc1occc1C(=O)N1CCC[C@@H](N2CCCS2(=O)=O)C1 |
139,571,032 | O=c1nc(Nc2ccccc2)ccn1C1OCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)OCCS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)C1Oc1ccccc1 |
90,070,394 | CCCCC(CC)CN(CC(CC)CCCC)c1ccc(/N=N/c2sc(C=C(C#N)C#N)c(Cl)c2C#N)c(OCC(C)C)c1 |
129,152,505 | CCn1nnc2c1CCCCCC2(F)C(=O)NCCCCCC(=O)NC |
87,786,640 | CCC(OS(C)(=O)=O)[C@H](NC(=O)OC(C)(C)C)C(=O)O |
66,719,912 | C1=CC2=C3NCNCC3SC2C=C1 |
87,908,064 | CC(C)c1[nH]c(=O)c(C(=O)CBr)cc1-c1ccco1 |
14,850,592 | CC1(C)CCC(C)(C)c2cc(COc3ccc(C(=O)O)cc3)ccc21 |
87,063,515 | CC=[Zr](Cl)Cl |
141,301,905 | Cc1ccccc1C#Cc1cc(N2CCC(=O)NC2=O)cc(C(C)(C)C)c1 |
6,472,364 | C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)NCC |
169,593,218 | COc1nc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3Cl)c2F)cc2c1C(N1CCN(C(C)=O)CC1)CC2 |
99,641,057 | CC1=NN(c2ccc(C)c(C)c2)C(=O)[C@@]12C(c1ccc(Cl)cc1Cl)[C@@]21C(=O)N(c2ccc(C)c(C)c2)N=C1C |
71,435,384 | CC(C)(C)OC(=O)NCOCC(=O)O |
140,094,090 | OCCC1N=CCO1 |
126,683,940 | CCCCC(CC)CN(CC(CC)CCCC)c1nc(C2(C)CCCCC2)c(/C=C2\C(=O)N(N(C)C(=O)C(C)(C)C)CC(C#N)=C2C)s1 |
9,384,838 | C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 |
67,417,991 | c1cc(-c2ccc3nnsc3c2)[nH]n1 |
165,405,407 | CN(C)[C@H](CNC(=O)CC(c1ccc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1ccc(C(N)=O)c(F)c1 |
70,558,196 | C[Si](C)(C)OC(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@@H]12 |
5,064,662 | O=C(COc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 |
20,606,677 | Cc1ccc(-c2ccccn2)c(-c2ccccc2)c1 |
160,740,844 | C.[C-]#[N+]C(=C1C(=C(C#N)c2c(F)c(F)c([N+]#[C-])c(F)c2F)C1=C(C#N)c1c(F)c(F)c(C(F)(F)F)c(F)c1C(F)(F)F)c1c(F)c(F)c(C#N)c(F)c1F.[C-]#[N+]c1c(F)c(F)c(/C(C#N)=C2/C(C(C#N)c3c(F)c(F)c(C(F)(F)F)c(F)c3C(F)(F)F)=C2C([N+]#[C-])c2c(F)c(F)c(C#N)c(F)c2F)c(F)c1F |
28,037,306 | C#CC(CC)(CC)NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 |
159,368,895 | CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccccc1C)C2(C)C |
160,091,123 | CCCCO.NC=O |
59,821,900 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC2(OC(C)C)CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O |
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