CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
12,321,642 | Cc1ccc(CSc2cccc3ccccc23)cc1 |
125,521,594 | CCc1nc(CCNC(=O)N(C)C[C@@H]2CC(=O)N(C3CCCC3)C2)no1 |
14,623,524 | NC(=O)C1=NC(c2ccccc2)N(c2cccc(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)c2)N1 |
11,854,976 | CCCCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |
159,060,922 | CC(=[Zr+2])c1ccc(C)cc1.CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.Cc1c[cH-]c(C)c1.Cl.Cl |
32,681,241 | O=C1CCCN1CCCNS(=O)(=O)Cc1ccc(F)cc1 |
16,274,220 | CCOCCCn1c(=O)/c(=C\c2ccc(OCc3cccc(C(F)(F)F)c3)c(OC)c2)s/c1=C(/C#N)C(=O)Nc1ccc(OC)cc1 |
51,958,154 | Cc1cc(C(=O)NNC(=O)[C@H](C)Oc2cccc(C(C)(C)C)c2)c(C)o1 |
126,318,752 | CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1 |
22,747,232 | Cc1cccc(-n2nc(C(F)(F)F)cc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)c1 |
3,113,766 | O=C(CCCCC(=O)Nc1ccc(I)cc1)Nc1ccc(I)cc1 |
140,367,955 | CCCCCCCCCCOc1ccc2c(c1)CCC(OC=O)C2 |
98,153,314 | CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)N2C(CC(=O)NC[C@H]3CCCO3)=CSC2=N1 |
163,877,284 | CN(Cc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(O)C1(C)CC2C[N+]23CC3C1)C(=O)OC(C)(C)C |
157,203,463 | COC(=O)c1cc(CC(=O)c2ccc(O)c(C)c2O)c(C)o1.COCOc1ccc(C)nc1CC(=O)c1c(C)cc(C)cc1CO.COc1cc(C)cc(C)c1C(=O)Cc1ccccn1.Cc1cc(C)c(C(=O)Cc2cccc3cccnc23)c(O)c1.Cc1cc(C)c(C(=O)Cc2ccccn2)c(O)c1.Cc1cc(C)c(C(=O)Cc2ccncn2)c(CO)c1.Cc1cc(C)c(C(=O)Cc2ccncn2)c(O)c1.Cc1cc(C)c(C(=O)Cc2nc(C)ccc2O)c(O)c1 |
38,257,263 | CCN(CCCNS(=O)(=O)c1ccc(F)cc1F)c1ccccc1 |
22,006,565 | Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)NC(CNC(=O)C1CC(CCCCNc2ncc[nH]2)ON1)C(=O)O |
156,370,567 | [H]/N=C(/C=N\Nc1ccccc1)C(=O)NCC1(CCC)NC(=O)NC1=O |
125,554,977 | CCc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 |
149,435,948 | CC/C=C\CCCCCCCCCCCCCCCCCCC(CCC)([P+](=O)[O-])[N+](C)(C)C |
99,725,848 | O=C(Nc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H](c2ccccc2)C4)c1 |
18,678,252 | O=C(CCNCCCCOc1ccc(Oc2ccccc2)cc1)OCc1ccccc1 |
118,478,652 | CCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)O[P+](=O)O |
139,454,100 | C=C(/C=N/C)S/C(C)=C(\C/N=C(\C)Nc1cnn(C)c1)c1ccc(OCC(=O)N2CCC2)cc1OC |
55,254,589 | Cn1ccnc1-c1ccc(Cl)s1 |
44,322,061 | COc1cc2c(c(OC)c1OC(C)=O)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 |
68,439,136 | CC(C)C(=O)Nc1n[nH]c2c1CN(C(=O)Nc1ccccc1)C2 |
68,624,710 | CCc1cnc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O |
129,327,805 | Cc1cc(N2CCC[C@@H](NS(=O)(=O)c3cnc(C(C)C)[nH]3)C2=O)n(C)n1 |
100,193,641 | CC[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 |
161,417,292 | Cn1cnc(-c2ccc(Nc3cc(CC(=O)C4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)c1.Cn1cnc(-c2ccc(Nc3cc(CC(=O)[C@@H]4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)c1.Cn1cnc(-c2ccc(Nc3cc(CC(=O)[C@H]4CC4(F)F)nc4c3N=C(C(F)F)C4)c(S(C)(=O)=O)c2)c1 |
8,016,560 | CC(C)CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(F)cc32)c2ccccc21 |
136,379,460 | Nc1nc2nc[nH]c2c(=O)[nH]1.O=c1[nH]c(=O)c2[nH]cnc2[nH]1.O=c1[nH]cnc2nc[nH]c12 |
118,723,015 | COc1ccc(Cl)cc1Nc1nnc(-c2csc(NC(=O)C(C)(C)C)n2)o1 |
167,388,464 | O=C(CCCCCCNC(=O)c1cc(I)cc(I)c1I)OCC(F)(F)S(=O)(=O)O |
148,577,496 | O=C(CCCc1ccccc1)c1c[nH]c2ncc(C3CC3)nc12 |
72,839,055 | O=C(NCC[C@H]1CCCN1)c1cc(-c2ccco2)nc2c(Cl)cccc12 |
117,965,530 | CC(=O)C(C)(CO)C(=O)O |
168,148,803 | COc1ccc(CC(N)C(=O)OCC#N)cc1 |
149,424,099 | C/C=C(\C(F)CC(O)NC1=CCC(F)[C@H](C)C1)[S+](C)[O-] |
134,158,321 | Cn1ncc2c(NCC3CC3)nc(Nc3ccc(F)c(F)c3)nc21 |
2,127,870 | CC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1 |
118,086,733 | CC(C)(O)Cn1cc2c(n1)CN(c1ccc(-c3cc(COc4cc5c(cn4)[C@H]4[C@@H](C5)[C@@H]4C(=O)O)c(F)cc3C(F)(F)F)c(F)c1)C2 |
16,196,397 | CNC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C |
163,377,847 | COC1CCN(C(=O)Oc2ccncn2)C1 |
97,622,692 | CS(=O)(=O)C(Cl)(Cl)[C@H](O)c1ccc(F)cc1 |
69,867,410 | Cn1ccnc1CNCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)O.NCc1cccc2ccccc12 |
170,626,627 | CNc1ncc(-c2nc3ccc(N4CCO[C@@H](C)C4)cn3n2)c2cc(NC(=O)C3(F)CC3)ncc12 |
121,443,963 | C=CC(=O)Nc1ccc(C(=O)NC2CCC(NC3NNC4=C3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)CC2)cc1 |
54,415,111 | O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccccn3)CS[C@@H]12 |
126,235,249 | CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)S/C1=N\c1ccc(OC)cc1 |
66,913,459 | CCOC(=O)Cc1cccc(-c2c(-c3ccccc3)cnc3c(C(F)(F)F)cccc23)c1 |
136,807,252 | COc1ccc(-n2nc(C)c3c2NC(=O)CS[C@@H]3c2ccccc2C)cc1 |
171,107,725 | CO[C@@H]1[C@H](N(C)C(=O)OCCO)C[C@H]2O[C@]1(C)N1c3ccccc3C3=C4C(=C5c6ccccc6N2C5C31C)C(=O)NC4O |
91,203,878 | CC.Cn1c(=O)n(C)c2c(Oc3cc(NC(=O)c4ccccc4)cc4ccccc34)ccnc21 |
90,378,336 | O=C(c1ccc2c(c1)CCCC2)N(C1CC1)C1CCC2=C(CNN2)C1 |
158,345,343 | CNS(=O)(=O)c1ccc(CC2C3CC4CC(C3)CC2C4)c(NCc2ccccc2)c1 |
166,551,190 | C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)(C)N)cc4c(N(C)C[C@H]5N(C(=O)C=C)CCC5(F)F)nc(OCC56CCCN5CCC6)nc4c3F)c12 |
142,730,028 | CCCCCCCCOC(=O)C(C)C(C)C(=O)CCC |
1,579,420 | O=C(Nc1nc2c(s1)CCCC2)[C@@H]1COc2ccccc2O1 |
87,645,512 | Cc1ccoc1C(=O)Nc1cccc(C#C[C@H]2C=NC=C(C(=O)Nc3cccc(CCCN4CCN(CCOCCO)CC4)c3O)C2=S)c1 |
160,589,546 | C=C(C)C(=O)OCC(COC(=O)CC(SCCCCC(=O)Nc1[nH]c(C=C2N=C(NC(=O)C(C)SCCOC(=O)C(C)(C)CC)C(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)=C2C(C)C)c(C(C)C)c1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C)C(=O)O)OC(=O)C(=C)C.C=C(C)C(=O)OCC(O)COC(=O)CC(SCCCCC(=O)Nc1[nH]c(C=C2N=C(NC(=O)C(C)SCCOC(=O)C(C)(C)CC)C(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)=C2C(... |
89,473,196 | C[C@@H]1CC1C(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 |
140,583,095 | CC(C)(C)c1cc(NC(=O)C2CCC(=O)N2c2ccc(CO)cc2)ns1 |
44,176,491 | CCCCCc1cn([C@@H](CO)[C@H](O)[C@H](O)CCCC)nn1 |
59,829,397 | COc1ncc(-c2nc(N3CCOCC3)c3cc(C(C)(C)O)sc3n2)cn1 |
145,405,329 | COc1ccc(CC#N)c(-c2ccccc2)c1 |
1,521,386 | Cc1cccc(C[C@H]2CC(=O)N(c3ccc(C)c(Br)c3)C2=O)c1 |
59,226,950 | Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(C#N)c(NC(=O)c2ccccc2F)c1 |
66,485,238 | CCOC(=O)C(=O)N1c2ccccc2C(C)(c2ccc(Cl)cc2)CC1C |
20,391,889 | CC(=O)Nc1ccc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1 |
126,192,618 | CCOc1ccc2oc(C(=O)N/N=C/c3cc(Cl)c(OCc4cccc5ccccc45)c(Cl)c3)cc2c1 |
140,289,406 | CCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCC)c2c(F)cccc12 |
59,030,547 | OCCC1(c2ccccn2)CCC(NC2CC2)CC1 |
134,584,594 | O=C(NNC(=O)C(F)F)c1ccc(CN(C(=O)N2CCOCC2)c2ccc(F)cc2)nc1 |
21,904,877 | [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2c(F)cc(Br)cc2F)cc1 |
71,253,795 | NCC[C@H]1CCCN(c2cccc(-c3n[nH]c4cnc(-c5cccnc5)cc34)n2)C1 |
90,117,433 | CNC(COC(=O)O)NS(=O)(=O)c1ccccc1Br |
98,093,732 | CCCCCCCCCCCCC[C@H](C)N |
168,072,619 | CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(Nc5ccc(-c6cccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)c6)cc5)cc4)c3)ccc21 |
21,346,764 | COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccc(Cl)cc4Cl)C[C@@H]3C(=O)O)c2c1 |
169,636,884 | C=C/C=C\C=C(/C)c1ccnc(/C=C/c2ccc(CN3CCC(O)CC3)cc2Cl)c1C |
9,261,497 | COc1cc(CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC(F)F |
163,914,688 | [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12 |
148,195,128 | CC1(C)c2ccccc2-c2c1ccc1c3ccc(-n4c5ccccc5c5ccccc54)cc3n(-c3nc(-c4ccc5ccccc5c4)c4ccccc4n3)c21 |
100,066,349 | CC(=O)c1cn([C@@H](C)C(=O)NCCc2nc(C3CC3)no2)c2ccccc12 |
70,265,885 | COc1cccc(CC2CCCC/C2=C\C(=O)O)c1 |
69,240,502 | Cc1cccc(C(=O)NCC2CNC(C(=O)N3CCSC3)C2)c1 |
161,655,586 | C=CCOCC(CO)(COCC=C)COCC=C.C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O.C=COCC(CC)(COC=C)COC=C.CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS |
47,028,550 | CCCS(=O)(=O)NC1CCN(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 |
134,581,235 | CC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3ccccc3)cc(Cl)c2F)C1 |
117,670,212 | Cc1nn(C)c(C(F)(F)F)c1S(C)(=O)=O |
156,434,061 | c1ccc(N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc2-c2cc3ccccc3c3ccccc23)c(-c2cccc3ccccc23)c1 |
917,509 | CC(=O)Oc1c(Br)cc([N+](=O)[O-])cc1C=O |
32,638,273 | COCc1cccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c1 |
126,628,101 | Cc1c[nH]c2c1NCCC2 |
92,153,997 | Cl[C@H](C[n+]1ccccc1)c1ccccc1 |
53,153,214 | CCn1c(=O)c2nscc2n(CC(=O)NCc2cccc(OC)c2)c1=O |
169,576,355 | c1ccc2c(-c3ccc(N(c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4cccc5oc6ccccc6c45)cc3)cccc2c1 |
69,922,322 | c1cncc(C2(CN3CCCCC3)NCCON2)c1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.