CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
125,786,279 | Cc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(C3CCCC3)c2C)cc1C |
69,064,168 | C=CCC1C2Cc3c(C(=O)OCC)n[nH]c3C12 |
67,388,847 | C[C@H]1[C@H]2C[C@H](C[C@H]1Oc1ccc(C(=O)O)cc1)C2(C)C |
159,845,655 | C=CC.C=CC=C.C=Cc1ccccc1 |
156,390,536 | N#Cc1ccc(OCC2(COC(=O)C(F)(F)F)CNC2)cc1F |
10,940,623 | COc1c(C)c(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(O)c1C |
69,965,817 | CCCC1CCC(c2ccc(-c3cc(F)c(COC)c(F)c3)cc2)CC1 |
94,096,605 | COCCN1C[C@H](C(=O)NC[C@@H]2Cc3ccccc3O2)CC1=O |
130,450,229 | CCCC(C)(CC)C(=O)CCCCCCN1C(=O)CC(SCCC(C)=O)C1=O |
2,610,679 | CCOc1ccccc1NC(=O)CSc1nc2ccc(OC)cc2[nH]1 |
137,531,967 | C=CC(C)C(C)C/C(C)=C(\C)C(C)C(C)P(C)C |
54,596,836 | CCCCCCCCC1CC1CCCCCCCCOCC(CN(C)C)OCCCCCCCCC1CC1CCCCCCCC |
71,526,159 | Cc1ccc(C(Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C2CCCS2)o1 |
67,552,024 | COc1cc(N)c(C(=O)OCC2C3CCC2N(Cc2ccccc2)C3)cc1OC |
168,207,378 | OCc1[nH]c2ncc(Br)cc2c1-c1cccc(F)c1 |
141,675,912 | CCCON=CC(C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 |
49,769,652 | Nc1cc(=O)n(O)c2ncccc12 |
6,588,478 | O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2cc3ccccc3nc2Cl)C(=O)N1Cc1ccccc1 |
13,885,793 | CCOc1c(C(=O)O)n(-c2ccccc2)c2ccc(OC)cc12 |
168,145,678 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cccc6oc7c(ccc8nc(-c9ccnc%10cccnc9%10)oc87)c56)c5ccccc45)cc3)n2)cc1 |
100,620,019 | O=C(NC1CCCCC1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl |
117,620,793 | COc1ccnc2[nH]cc(C(=O)C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c12 |
160,845,378 | Cc1ccc2c(c1)-c1ccccc1C21CCCC1.Cc1ccc2c(c1)C1(CCCC1)c1ccccc1-2.Cc1cccc2c1-c1ccccc1C21CCCC1 |
17,115,783 | COc1cc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1-c1cc2ccccc2oc1=O |
135,882,573 | COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(Br)cc2)cc1 |
69,593,066 | COC(=O)C(N)Cc1ccn(-c2ccccc2)n1 |
6,528,839 | O=C1OC(c2cc(Cl)ccc2Cl)=N/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 |
70,484,807 | CC(CCCc1ccccc1)Oc1ccc2c3c(cnc2c1)=CCC(=O)C=3 |
135,297,762 | CCCc1cc(-c2c(F)cccc2F)nnc1[C@@](C)(CC(C)(C)C)c1cncc(-c2ccnc(C(C)(C)O)c2)n1 |
161,425,632 | FCC1=NOC2CC12.FC[C@]1(c2cccc(Cl)c2F)NO[C@@H]2C[C@@H]21.NC1=N[C@@](CF)(c2cccc(Cl)c2F)[C@@H]2C[C@@H]2O1.NC1=N[C@](CF)(c2cc(N)cc(Cl)c2F)[C@H]2CC2O1.NC1=N[C@](CF)(c2cc(N)cc(Cl)c2F)[C@H]2C[C@H]2O1.NC1=N[C@](CF)(c2cc([N+](=O)[O-])cc(Cl)c2F)[C@H]2CC2O1.NC1=N[C@](CF)(c2cc([N+](=O)[O-])cc(Cl)c2F)[C@H]2C[C@H]2O1.NC1=N[C@](CF)(c2... |
52,327,660 | O=C(Nc1ccccc1N1CCc2sccc2C1)[C@@H]1CCCN(c2ncccn2)C1 |
69,006,258 | CCC(N)c1ccc(-n2cc(CC3C(=O)NC=CN3S(=O)(=O)c3cccc(C(F)(F)F)c3)nn2)cc1 |
68,528,918 | CC1(C)CC(=O)C2=C(C1)NC(c1ccncc1)N=C2c1ccc(F)cc1Cl |
68,884,414 | Cc1cccc(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c1Cl |
712,823 | CS(=O)(=O)N1CCS[C@H]1c1ccco1 |
44,117,447 | CCNc1nn(CC(=O)Nc2ccc(C)c(F)c2)c(N)c1-c1nc(-c2ccccc2C)no1 |
126,372,466 | CCOc1cc(/C=C(/C#N)c2ccc(I)cc2)cc(Br)c1OCc1cccc2ccccc12 |
46,258,018 | COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCc4ccco4)c(=S)[nH]c3c2c1 |
53,279,703 | Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCc3ccco3)cc2)cc1 |
17,379,780 | CCCCc1ccc(NC(=O)N2CCN(CCc3ccccc3)CC2)cc1 |
134,439,497 | CC(C)c1c(-c2cc(Cl)cc(CC(C)c3c(-c4ccccc4Cl)nc4nc[nH]n4c3=O)c2)nc2nc[nH]n2c1=O |
52,301,533 | COCCn1nc(C(=O)NCc2ccccc2CN2C[C@@H](C)C[C@H](C)C2)ccc1=O |
96,511,044 | Cc1ccc([C@@H]2CCCN2S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)o1 |
25,503,996 | O=S(=O)(c1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)nc1)N1CCOCC1 |
76,777,928 | CCC1C(=O)N(C)c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1C(C)C1CC1 |
70,339,549 | CNC(=O)c1cc(C)cc2c1OCCC2 |
136,954,193 | CCC1(CC)COC(c2ccc(CNC(=O)CCC(C)(C)SSc3ccccc3CCOP(OC3C(CO)OC(n4cnc5c(=O)[nH]c(NC(=O)COc6ccc(C(C)C)cc6)nc54)C3OC)N(C(C)C)C(C)C)cc2)OC1 |
22,007,161 | NS(=O)(=O)c1cccc(C(=O)CF)c1 |
134,245,050 | C=C(CO)C(=O)Oc1cccc(OC(=O)C(C)CO)c1-c1ccc(CCCCC)cc1 |
155,388,801 | C=C(C)c1cc(NC(=O)OC(C)(C)C)c(C)s1 |
135,320,021 | O=S(=O)(O)C(F)C(F)S(=O)(=O)O |
161,460,157 | CC(=O)OCC1OC(OCC(=O)O)C(C)C(OC(C)=O)C1C.CC(=O)OCC1OC(OCCCC(=O)O)C(C)C(OC(C)=O)C1C.CC(=O)OCC1OC(OCCN)C(C)C(OC(C)=O)C1C.CC(=O)OCC1OC(OCCOCCN)C(C)C(OC(C)=O)C1C.CC(=O)OCC1OC2OC(C)=NC2C(OC(C)=O)C1C |
165,357,997 | [H]/N=C1\SCCN1C(C)c1ccccc1 |
97,166,094 | N#Cc1cccnc1[S@+]([O-])[C@H]1CCCNC1 |
93,965,176 | O[C@@H]1c2ccccc2C[C@@H]1CCCc1ccccc1 |
163,293,803 | C=C(Nc1cc(Cl)c(Oc2ccc(C)c(C(C=O)C(C)CN)c2)c(Cl)c1)OO |
54,565,734 | CNC(=O)C1CCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC)CC1 |
141,319,573 | CC(C)C(Br)C(=O)NC(C)(C#N)c1cccc(F)c1 |
7,817,692 | Cc1ccc(-c2nc(SCC(=O)N3CC[C@H](C)Sc4ccccc43)n[nH]2)cc1 |
124,505,824 | C[C@@H](Oc1ccccc1)C(=O)N1CCCN(CC(F)(F)F)CC1 |
21,481,930 | CC(C)c1nc2ccc(Cl)cc2[nH]1.FC(F)(F)c1nc2ccc(I)cc2[nH]1 |
1,878,236 | CC(C)Oc1ccc([C@H](CCNCc2ccco2)Cc2ccccc2)cc1 |
25,102,059 | CC1(C)CC(=O)c2c(CC3CC3)nn(-c3ccc(C(N)=O)c(NC4CCC(O)CC4)c3F)c2C1 |
141,532,973 | C=CC[n+]1ccn(C(C)OC)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F |
16,292,464 | O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 |
1,159,684 | O=c1n(C[C@@H](O)CN2CCCCC2)c(=O)n(C[C@@H](O)CN2CCCCC2)c(=O)n1C[C@@H](O)CN1CCCCC1 |
145,042,398 | COc1ccc2c(c1)CCN1Cc3cc(OC)c(OC)c(OS(=O)(=O)c4cccc(F)c4)c3CC21 |
10,594,849 | CCOC(=O)c1csc(COC(=O)OCC(Cl)(Cl)Cl)n1 |
92,145,803 | CC(C)(C)NCC[C@H](O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12 |
45,209,358 | COc1ccc(F)c(CN2CCCC3(CCN(C(=O)c4ccsc4)C3)C2)c1 |
152,993,982 | COc1ccc2c(c1)C(=O)N(c1cccc(-c3cnc(C(N)=O)c4c3-c3ccc(N5CCOCC5)cc3C4)c1C)C2 |
145,000,190 | CC1(C)CCc2c(-c3cc(NCC4CCCOC4)nc(C(N)=O)c3)n[nH]c2C1 |
118,534,380 | [H]/N=C(\c1ccccc1)c1ccccc1/N=C/c1ccc(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1 |
158,107,015 | CC(C)(C)c1ccc(-n2c3ccccc3c3c4ccccc4ccc32)cc1.CC(C)(C)c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1.CC(C)(C)c1ccc(-n2c3ccccc3c3ccccc32)cc1.CC(C)(C)c1ccc(-n2c3ccccc3c3ccccc32)cc1.CC(C)(C)c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c1.CC(C)(C)c1cccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1 |
169,796,383 | Cc1c(CC(C)NC(=O)OC(C)(C)C)sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)nnnc12 |
157,036,748 | CCCC[Sn](CCCC)(CCCC)c1ccn(CC2CC2)n1 |
126,711,380 | O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccc(N3CCCC3)c2)CC1 |
160,283,845 | CC(=O)Nc1ccc(-c2cnc(-c3cccc(CC(=O)OC(C)C)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(=O)Nc1ccc(-c2cnc(-c3cccc(N)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Cl |
143,424,040 | C=C/C=C\C(=C/C)C(C)(C)OC(=O)/C=C/C(C=C)=C/C=C\C.CC.CN |
89,484,034 | CCCC[Si](C)(C)C(C)O[Si](C)(C)C(C)(C)O[Si](C)(C)C(C)(CC)CC(C)(C)C(=O)O |
53,811,126 | COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc(OC)c1OC |
140,874,509 | CCCc1nc2c(C(F)(F)F)cccc2n1-c1cccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c1 |
50,969,130 | O=C(CN1CCCCCC1)NCCc1nc(-c2cccnc2)no1 |
139,540,272 | Cc1cc(-c2ccc(CN(S)Cc3ncccc3C=O)c(F)c2)cnc1Cl |
87,277,142 | CCCCC(C)c1c(F)c(F)c(F)c(F)c1F |
50,387 | O=C(CC1C=CC=CC=C1)OCCN1CCOCC1 |
86,590,685 | CCOC(=O)COc1cccc(COc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)c1 |
19,374,705 | N#CS/C=C/C(=O)Oc1ccccc1 |
69,242,004 | CCCC(=O)N(Cc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1)C1CCN(Cc2ccc(C#N)cc2)CC1 |
142,705,286 | O=C(c1ccn[nH]1)c1ncc[nH]1 |
99,774,932 | C[C@H](B1OC(C)(C)C(C)(C)O1)C(=O)c1ccccc1 |
88,555,001 | c1ccc(-n2c3ccccc3c3c4ccc5c(-c6ccc(N(c7ccncc7)c7ccncc7)cc6)ccc6ccc(cc32)c4c65)cc1 |
121,292,201 | Cn1nc(NC(=O)c2ccno2)c2c(Cl)ccc(-c3cnc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21 |
59,290,653 | c1cc2cc(NC3CN(Cc4ccsc4)C3)ccc2cn1 |
2,556,944 | CC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCO2 |
125,564,618 | CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 |
138,704,075 | CCNC(=O)OC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1 |
13,785,847 | Cc1nc(NCC(C)O)c(C#N)cc1-c1ccccc1 |
67,091,934 | O=C(Oc1ccc([N+](=O)[O-])cc1)OC1C[C@@H]2CCO[C@@H]2O1 |
94,135,218 | O=C(Nc1cccc(-c2nc3ccccc3s2)c1)[C@@H]1C[C@@H]1[N+](=O)[O-] |
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