CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
68,630,365 | CCC1[C@@H](OCc2ccccc2)[C@H](NC(=O)c2[nH]c(C)c(Cl)c2Cl)CCN1C(=O)O |
21,427,442 | c1ccc(CN2CCC(C3CCCCC3)CC2)cc1 |
69,105,552 | C[C@@H](c1ccccc1)C(CCSCCCO)OC(N)=O |
44,406,448 | O=C(CCN1CCC(Cc2cnc[nH]2)CC1)NC1CCCCC1 |
87,307,425 | Cc1nc(NC(=O)NCCC(=O)NC(C)(C)CO)sc1-c1ccnc(C(C)(C)C)n1 |
51,106,799 | CCN(CC)C(=O)c1cc(C(C)C)nc2c1c(=O)[nH]c(=O)n2CC |
59,760,553 | Cc1ccc2c(c1)C1(c3cc(C)ccc3-2)c2cccc3c2-c2c(cccc21)C3C |
156,808,948 | COC(=O)c1cnc(Cl)c(F)c1Nc1ccc(I)cc1F |
20,654,509 | Cc1cc(-c2cc(C)c(C3CO3)c(C)c2)cc(C)c1OCC1CO1 |
97,348,206 | CC(C)S(=O)(=O)c1ccc(CC(=O)OC[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1 |
33,316,486 | Cc1ccc(NC(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)c2cccnc12 |
44,428,170 | CN(C)CCN1C(=O)c2cccc3cc(NC=O)cc(c23)C1=O |
89,491,980 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCCCCC |
3,116,473 | CN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(C)C1=O |
124,653,202 | O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(-c3ccccc3)o2)NC(=O)c2ccccc2)cc1)Nc1ccc2c(c1)OCO2 |
23,928,122 | C[C@@H]1CC(O)C2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1 |
165,098,970 | C=C(F)C(=O)N1CCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c2CO[C@@H](c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.C=C(F)C(=O)N1CCN(c2nc(OCC3(CN4CCCC4)CC3)nc3c2CO[C@H](c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N |
170,529,170 | C=CCOP(=S)(Sc1ccc(F)cc1)Sc1ccc(F)cc1 |
134,439,669 | CC(C)(C)OC(=O)NCCOC(O)CCC(=O)O |
62,539,258 | NC1CCN(Cc2ccc(F)c(Cl)c2)C1=O |
41,377,656 | Cn1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1 |
68,099,832 | C[C@H](NC(=O)C1CCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1 |
157,578,079 | O=C(CC1SC(C2CCCCC2)N(c2ccc(N3CCOCC3)cc2)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.[H][H] |
122,541,237 | CCn1c(=O)oc2c(-c3cn(-c4ccc(OCF)cc4)c(=O)cc3C)cccc21 |
150,776,141 | CC(=O)Nc1nc(-c2cc(F)c(OCCC(F)(F)F)c(F)c2)cs1 |
122,581,974 | C=C(c1ccccc1/C(=C1/C=CC=CC1)c1ccc([S+]([O-])c2ccccc2)c2ccccc12)c1cc2oc3ccc4ccccc4c3c2c2ccccc12 |
143,748,779 | [H]/N=C/c1cc(Nc2ncnc3ccc(-c4ccn(C[C@@H](O)CC(CC)CCC)c4)cc23)ccc1NCc1cccc(F)c1 |
89,157,979 | CC1=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)N(C)O1 |
143,851,643 | C=C.O=C1CC2(C/C=N\C=N\CN1)CCNCC2 |
1,153,829 | Cc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1C |
97,857,515 | CNS(=O)(=O)c1ccc([C@@H](C)Nc2cccc([C@H](C)OC)c2)cc1 |
137,054,150 | CC(C)CCN(C(=O)OCc1ccccc1)c1nc2ccc(Br)cc2c(=O)[nH]1 |
8,901,192 | COC(=O)C1CCN(C(=O)Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)CC1 |
122,513,594 | COC(=O)c1ccccc1-c1nc2cc(Cc3c(OC)nc(OC)c4ccccc34)ccc2o1 |
126,244,851 | CCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(I)c1OCc1ccccc1Cl |
97,439,067 | CCN1C[C@]2(CC1=O)CN(C(=O)NC(C)C)CCN(C(=O)c1ccccc1)C2 |
107,332 | COC(=O)C(Cl)C(C)=O |
70,547,595 | CCCN(C)Cc1cc(C(=O)OCCCCCOC(C)=O)cc(Br)c1N.Clc1cccc(Cl)c1Nc1ccccc1 |
69,948,001 | CN(C)S(=O)(=O)n1cnc(CCCCCNS(=O)(=O)NC(=O)OC(C)(C)C)c1 |
92,620,907 | CNC(=O)c1ccc(-c2ccc(CNC(=O)[C@@H]3CCCO3)cc2)nc1C |
130,461,206 | Cc1nc(C(=O)NC2=NCC3(CCN(C(=O)CCc4c[nH]c5ccccc45)CC3)N2)c(N)nc1N |
169,428,295 | CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(=O)O)nn3C)C(C)(C)C4)cc2)CC1.CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 |
11,525,415 | O=C(Nc1nc(-c2ccc(F)c(C(F)(F)F)c2)cs1)c1ccc(Nc2ccnnc2)cc1 |
126,213,734 | Cc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c(C)n1-c1ccc(Cl)c(Cl)c1 |
126,729,905 | Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccc(-c4ccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)cc5)cc4)cc3)n2)cc1 |
118,110,101 | CCC(F)(CC)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)N3CC(O)CC3C(N)=O)cc2C#N)CC1 |
695,889 | Cc1ccc(C)c(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)c1 |
118,400,073 | OCc1cnc(Cl)cc1Nc1ccncc1 |
59,690,910 | CCCC1CCC(c2ccc(-c3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(C(C)(C)C)cc6)c4C5=O)cc3)cc2)CC1 |
145,143,014 | CC(C)[C@H](NC(=O)C(Cc1ccccc1)N(C)C(=O)COc1cccc(Cl)c1)C(=O)C(F)(F)F |
125,684,836 | COc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 |
90,896,766 | COc1cccc(N(C)CCCCC(N)=O)c1 |
32,362,775 | CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccccc1N1CCCCC1 |
156,030,493 | COc1cnc(-c2ccc3cccc(OCc4cccc(OC)c4)c3n2)nc1 |
142,640,699 | COc1ccc(C(C)CN2C=CN(Cc3ccccc3)C2NC#N)cc1OC1Cc2ccccc2C1 |
160,087,893 | O=C1NCCc2[nH]c(-c3cccc4ccc(Cl)nc34)cc21.O=C1NCCc2[nH]c(-c3cccc4ccc(OC5CCCC5)nc34)cc21.OC1CCCC1 |
147,528,989 | CCOC(=O)CCC(=O)ONC(=O)Cc1ccc(CCCCc2ccccc2)cc1 |
57,875,365 | Cc1ccccc1CN1CCN(c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)C(=O)C1 |
141,156,417 | Cc1ccc(CN)cc1OC1CCN(C)CC1 |
145,455,708 | NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O |
134,173,028 | OCCCC(CO)CC(CO)CC(CCO)C1=CC=CCC=C1 |
6,437,725 | CCCCCCCCCCCCCCCC/C=C1/OC(=O)C1CCCCCCCCCCCCCCCC |
16,131,232 | O=[N+]([O-])c1ccc(/C=C/c2ccc(/[N+]([O-])=N/c3ccc(/C=C/c4ccc(/N=[N+](\[O-])c5ccc(/C=C/c6ccc(/N=[N+](\[O-])c7ccc(/C=C/c8ccc([N+](=O)[O-])cc8S(=O)(=O)O)c(S(=O)(=O)O)c7)cc6S(=O)(=O)O)c(S(=O)(=O)O)c5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2)c(S(=O)(=O)O)c1 |
144,627,903 | CCCCC(CC)CCc1c[nH]c(C2(C)OCCO2)c1 |
100,708,383 | Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)c1 |
166,911,354 | Cc1cc2c(cc1F)c([C@H](NS(=O)(=O)C1CC1)C(F)(F)F)cn2CC(C)(C)C |
71,108,662 | CCc1cccc(F)c1COc1cccn2c(C(=O)NC3(c4ccccn4)COC(C)(C)OC3)c(C)nc12 |
156,911,503 | CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
137,515,539 | CC(C)N(C(=O)CCCS(=O)(=O)NC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(C)(C)C |
69,195,574 | CCN(C(=O)C(CCC1CCCCC1)NC(=O)c1cccc(OC)c1)N1CCc2cccc(OC)c21 |
140,619,581 | CC(CCCCc1ccccc1)OC(=O)n1ccccc1=O |
46,088,265 | COc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)Cc4ccccc4)CC3)c2)cc1 |
68,261,486 | CCC1CN(c2ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc2)CCN1 |
157,431,274 | CCc1cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)nc(SC)n1 |
165,361,916 | COc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C2(CF)OCCO2)n1 |
92,765,040 | CCN1CCN(Cc2ccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)CS4)cc2)CC1 |
100,306,550 | CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCO2 |
100,453,218 | COc1ccc([N+](=O)[O-])cc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Oc3ccccc3)cc2)c1C |
118,473,868 | CCOC(=O)CN1CCN(c2nncc(-c3cc(F)ccc3F)n2)CC1 |
53,188,923 | COc1ccc(-c2nccn3cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)nc23)cc1 |
124,387,824 | CO[C@H](C(=O)N/N=C\c1ccc(OCC(=O)NC(C)C)cc1)c1ccccc1 |
141,034,134 | CCc1ccc2c(c1)cc(O)n2-c1c(F)ccc(F)c1F |
138,712,327 | CC(C)(C)c1cc(I)cc(/C=N\c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(-c4ccc(-c5ccc(C#N)cc5)cc4)cc3s2)c1O |
143,841,310 | CC/C=C(/C)N1CCC(c2ccc(Nc3nc(-c4cnc(F)c(C)c4)cc4c3C(=CCCC)NC=C4)cc2)CC1 |
141,395,331 | COc1ccc(-c2ccnc(SCc3ccc(C(=O)NO)cc3)n2)cc1 |
70,005,057 | COc1cc(OC)cc(C(Nc2ccc(C(N)=NC(=O)O)cc2)C(=O)NCc2ccccc2)c1 |
71,417,942 | C1=CN(Cc2ccccc2P(c2ccccc2)c2ccccc2)CN1Cc1ccccc1P(c1ccccc1)c1ccccc1 |
20,337,377 | CC1COC(C)(C)N2C(=O)C(C)(COOC(=O)Cc3ccccc3[N+](=O)[O-])C12 |
47,014,518 | O=C(Cc1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccccc2O)CC1 |
57,688,532 | CC(C)c1cnc(-c2cccc(N)c2)s1 |
155,204,490 | COC(=O)c1ccc(-c2nnc(NC(=O)c3ccc(-c4ccc(C(=O)Nc5cccc(C(C)C)c5CC(=O)O)cc4)cc3)s2)cc1 |
158,245,840 | O/N=C(/Cc1ccc(F)c(C2CC2)c1)c1ccnc2c1CC=N2 |
86,613,980 | CC(C)(C)OC(=O)Nc1ccccc1NC(=O)/C=C/c1ccn(S(=O)(=O)c2ccc(-c3cccnc3)cc2)c1 |
141,302,321 | O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCC(N2CCNCC2)CC1 |
160,589,250 | Cc1nn(-c2cc(Cc3nn(CCC4CC4)c(-c4ccc(C#N)cc4)c3C)ncn2)c(C)c1Cl |
167,463,100 | CN1C(=O)C(F)(F)CN(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C(=O)CCN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3F)ncc21 |
98,182,367 | COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@H]3c2ccccc2OCc2ccccc2)cc1OC |
160,873,546 | O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2] |
6,489,661 | O=C(NCC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)c1ccccc1 |
53,599,247 | O=C(Nc1nc(Sc2ccccc2)ns1)c1cccnc1Cl |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.