CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,089,025 | CCCC(CCCCCCCC(C)C)C1=CCNCC1 |
146,320,227 | Cc1cc(F)c(C#N)cc1-n1cnc(C2CC2)n1 |
66,916,572 | C/C=C/C1OC(C)C2CC(C)(C)CCC2O1 |
1,123,183 | COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc(OC)c(O)c2)cc1 |
162,216,272 | [C-]#[N+]c1ccc2ccc(-c3cc4nc(-c5ccc6ccccc6c5)c(-n5c6ccccc6c6cc7ccccc7cc65)nc4cc3-c3ccccc3)cc2c1.c1ccc(-c2ccc(-c3nc4ncccc4nc3-n3c4ccccc4c4cc5ccccc5cc43)cc2)cc1.c1ccc2cc3c(cc2c1)c1ccccc1n3-c1nc2cccnc2nc1-c1ccc2ccc3ccccc3c2c1.c1ccc2cc3c(cc2c1)c1ccccc1n3-c1nc2ncccc2nc1-c1ccncc1 |
67,002,260 | CN.O=C(Oc1ccc(-c2nc3ccnc(-c4ccc(OCc5ccccc5)cc4)c3cc2-c2ccccc2)cc1)C(F)(F)F |
129,611,374 | CO[C@H]1COC[C@@H]1NC(=O)c1ccc(NCc2nc3ccccc3n2C)cc1 |
58,619,523 | CC[C@H](NC(=O)OC(C)(C)C)C(O)c1ncco1 |
142,639,503 | NS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc3c(c2)OCCO3)cc1 |
10,060,703 | O=c1c2ccccc2n(CC2CO2)c2ccccc12 |
171,092,073 | CC.COC(=O)c1cc(-c2cnccc2C)c2nccnc2c1 |
70,947,691 | CCc1cccc(C2CCN(C(=O)C3Cc4ccccc43)CC2)c1 |
45,987,490 | COc1ccc(-c2cc(CN(Cc3ccco3)C(C)=O)no2)cc1OC |
156,092,188 | CC1(C)C[C@H](CCCN2C(=O)c3ccccc3C2=O)CN1c1nc(Cl)ccc1C(=O)NS(=O)(=O)c1cccc(F)n1 |
134,501,825 | CCC1=CCN2CC[C@]34c5cc([C@@]6(C(=O)OC)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C1C24 |
140,739,606 | O=C(Nc1sc(S(=O)(=O)N2CCOCC2)cc1C(=O)O)c1ccccc1O |
135,228,880 | C=C(/C=C(\C)c1cc(OC)c(C(=C/N)/C=N/C(CCC)CCN)cc1CC(=C)C(C)(C)C)/C(=C\C)C(=O)O |
58,030,758 | O=S(=O)(O)c1c(C2CCCC(C3CCCCC3)C2)cccc1C1CCCC(C2CCCCC2)C1 |
117,661,652 | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)NNC(CO)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)C(=O)N[C@@H](CS)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC... |
51,363,643 | COc1ccc(N2CCN(C(=O)Cn3nc4cc(-c5ccccc5)nc(C)n4c3=O)CC2)cc1 |
95,634,869 | CCn1nnnc1-c1cccc(NC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 |
89,293,931 | COCCOc1ccc(CN2C3CCC2CC(NC(=O)/C=C/c2cccc(Cl)c2)C3)c(C)c1C |
17,487,553 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCC1=CCCCC1 |
11,676,356 | CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc4c(c3)CC(C)N4)cc2[nH]1 |
130,470,880 | CCCCCC/C=C/C1CCC[C@@H]1CC(O)C(C)CCCC(=O)O |
100,312,312 | CC(C)c1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O |
88,482,122 | C=CCOC(=O)/N=C(/N)c1ccc(-c2ccc(C(=O)N3CCC(CC(=O)OC4OC(=O)c5ccccc54)CC3)cc2)cc1 |
1,850,179 | N#Cc1c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c(C#N)c1-c1cccc(O)c1 |
139,469,127 | C=CC(/C(C)=C/C(=C/C(=C)NC(=C)C)/C(=C\C)C(=C)C)=C(C)\C=C/C |
4,152,769 | CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2-c2ccc(F)cc2)cc1 |
163,940,311 | COc1ccc(N(c2ccc(/C=C\c3c(C#N)cc(C#N)cc3C#N)cc2)c2ccc(OC)cc2)cc1 |
69,491,771 | Cc1nn(S(=O)(=O)N(C)C)cc1-c1cc(CC(F)(F)F)ccc1O[C@@H](C)C(=O)O |
125,527,388 | Clc1ccc2nc(CCN[C@H]3CCCSC3)[nH]c2c1 |
8,919,520 | Cc1cnc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)s1 |
118,955,172 | Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3cc(N)cnc3[C@H](Cc3cc(F)cc(F)c3)N(C(=O)O)C(C)(C)C)c21 |
140,611,349 | CCCCN(CC(C)C)/C(=N\C)C(C)(C)C |
68,337,397 | CC(C)(C)OC(=O)NCCCCc1nc2ccc(-c3ccc4cc(-c5ccc6nc([C@@H]7CCCN7C(=O)OC(C)(C)C)[nH]c6c5)ccc4c3)cc2[nH]1 |
168,974,225 | Cn1nc([N+](=O)[O-])cc1C(N)=NO |
141,034,570 | COc1cc(Nc2ccc(C(C)c3ccc(Cl)c(Cl)c3)cc2)c([N+](=O)[O-])cc1C(=O)O |
164,811,737 | c1ccc(-c2ccccc2N(c2ccccc2)c2ccc3c(c2)Oc2ccccc2N3c2ccc3c(c2)oc2ccccc23)cc1 |
148,242,923 | CC(=O)N/C=C\SC1=C(C(=O)OCc2ccccc2)N2C(=O)C(C(C)(C)O)C2C1 |
14,153,034 | CC(C)(CNC=O)c1ccc2nc(-c3cccnc3)[nH]c2c1 |
23,155,823 | COc1cc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(C)c(=O)c2cc1OC |
132,027,175 | CC(=O)c1ccc(N(O)C(=O)c2ccccc2)cc1 |
26,524,381 | Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1 |
163,568,826 | CC(C)Nc1nc(-c2ccc([N+](=O)[O-])o2)nc2ccsc12 |
165,399,672 | CC(C)(C)OC(=O)NC1CCC(c2nnc(C3CCC(C(F)(F)F)CC3)o2)CC1 |
56,991,138 | [H]/N=C(\CCCCC)c1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 |
164,723,198 | CC(C)(C)Cc1cc2c3c(nccc3c1)-c1cc3cc4c(cc3c(CC(C)(C)C)c1O2)C(C)(C)c1ccccc1-4 |
124,135,801 | COc1ccc(C(C2=CC=CC2)(c2ccc(OC)cc2)c2c(C)c(C(C)(C)C)cc3c2Cc2cc(C)c(C(C)(C)C)cc2-3)cc1 |
70,037,052 | Fc1ccccc1-c1c(CNc2cnccn2)cnn1-c1ccc(-c2ccccc2)nc1 |
1,278,215 | Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1C |
99,697,158 | CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1C[C@H]1C1CCCCC1 |
141,421,021 | Cn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(F)cc2F)ncc1=O |
169,998,673 | CN(C)CCNC(=O)c1ccc2c(c1)c1c(n2I)CCCC1 |
139,764,677 | CC(OC(=O)NCCOc1cccc2ccccc12)c1ccc(NC(=O)c2ccccn2)c(Br)c1 |
67,225,150 | CC1=C(c2ncco2)[C@@]2(C)CC[C@H]3[C@@H]([C@@H](C)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]2C1 |
95,831,049 | COc1c(C)cccc1C(=O)N1CCC[C@H](c2nnc3n2CCN(C)CC3)C1 |
100,384,095 | Cc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3ccccc3C)c2C)c1 |
86,695,655 | O=C1CCCC(c2ccccc2-c2ccccc2)N1Cc1cccc(-c2ccccc2)c1 |
100,729,829 | CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O |
3,215,211 | Cc1ccc(C)c(/N=C2\Sc3nc4c(C)cccc4cc3CN2C2CCCCC2)c1 |
155,087,066 | CCOC(=O)c1coc(C(Oc2ccc3ncccc3c2)c2ccccc2)n1 |
169,430,189 | C/C=N/C(CC1CCCCC1)=N\C(C)=[W].CC.CC.CCc1ccc(C)cc1.[B] |
140,659,072 | C=C(C)C(=O)[C@H](CC1C[C@@H]2C[C@H]2C1)OC(N)=O |
89,594,570 | O=c1c2sc(-c3cccnc3)nc2c2ccccc2n1-c1ccccc1 |
9,837,494 | C[C@H](O)C(=O)c1cccc(Br)c1 |
118,574,014 | CC(C(=O)NC1CS(=O)(=O)c2ccccc2N(Cc2ccccc2)C1=O)N(C)C(=O)O |
156,767,702 | CCC(Cl)c1cc(Br)cnc1Cl |
54,576,286 | Cc1cccc(-c2ccc(-n3c(Cl)cc4[nH]c(=O)n(CCC(=O)O)c(=O)c43)cc2)c1O |
25,314,758 | Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 |
157,630,174 | CCOc1ccc(N)cc1.Nc1ccc(O)cc1 |
16,676,037 | Cn1c2ccccc2n2c(=O)n(CC(=O)N3CCCCCC3)nc12 |
68,725,668 | CC(Cc1ccncc1)NCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2O)cc1 |
21,293,557 | CCc1[nH]c(=O)c(N)cc1C(=O)c1ccc(N)cc1 |
71,913,256 | CN(C)C(=O)c1cccc(C(=O)OCCc2cn[nH]c2)c1 |
168,773,785 | CC(=O)N1CCC2(CC1)CC(Nc1ncc3c(-c4cnc5nc(C)n(CC(F)F)c5n4)c[nH]c3n1)C2 |
68,790,436 | C=CCN1CC2CCC1(C(N)c1cccc(-c3cnn(C)c3)c1)CC2 |
145,548,966 | CCCC(N)N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)C(N)CCC)cc2)cc1 |
145,592,074 | CC1CN(C(=O)c2cccc(-c3nccs3)c2)CCN1C(=O)C1=NCCC(c2cccc(Cl)c2)C=N1 |
100,347,300 | CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O |
136,157,199 | CCCc1cc(=O)[nH]c(C2CC2)n1 |
137,050,461 | Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCc4ccccc4Cl)c(I)c3)S2)cc1 |
89,050,246 | CC(C)(C)OC(=O)C(CCCCB1OC(C)(C)C(C)(C)O1)(CCOc1cccc(N=O)c1)N=C(c1ccccc1)c1ccccc1 |
167,626,474 | CCOc1ccc2c(c1)N(c1c(C)cc(C)cc1C)c1cc(C)ccc1C21C2=C(C=C3C(=O)c4ccccc4[Te]=C3C2)c2ccccc21.O=C1c2ccccc2[Te]=C2C=C3C(=CC12)c1ccccc1C31c2ccccc2N(c2cc(F)ccc2F)c2ccccc21.O=C1c2ccccc2[Te]=C2C=C3C(=CC12)c1ccccc1C31c2ccccc2N(c2cccc3c2sc2ccccc23)c2ccccc21.O=C1c2ccccc2[Te]=C2C=C3C(=CC12)c1ccccc1C31c2ccccc2N(c2cccc3oc4ccccc4c23)c2c... |
117,782,539 | C=C/C(=C\C=C(/C)Oc1ccc2nc(NC(=O)OC)[nH]c2c1)NC(=O)Nc1cc(C(F)(F)F)ccc1F |
44,385,921 | CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O |
159,385,015 | CC(C)(C)c1cccc(C(C)(C)C)c1.CC1CCCCC1.CCC(C)CC.CCCCC(CC)CC.CCc1cccnc1.Cc1c(C(C)C)cccc1C(C)C.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc2cccnc2c2ncccc12.Cc1ccc(-c2cccs2)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc2ncccc2c1.Cc1cccc(Br)c1.Cc1cccc2ncccc12.Cc1ccccn1.Cc1cccs1.Cc1ccnc2ccccc12.Cc1ccncc1.Cc1ccncc1.Cc1ccncn1.Cc1cncnc1 |
167,217,522 | CNC(=O)COc1cc2cc(Nc3nc(N4CCC(OC5CC(N6CCC7(CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)C7)CC6)C5)CC4)ncc3Cl)ccc2n(C(C)C)c1=O |
87,795,442 | CC1=C(C)N(C)C(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)S1 |
54,025,064 | CCC/N=C(\N)NC(=O)Nc1c(C)cc(OCc2ccccc2)cc1C |
89,523,487 | O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)OCc1c(F)cccc1F |
86,268,047 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCN2CCOCC2)C(=O)N(C)[C@@H](C(C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C |
27,506,067 | Cc1ccc(S(=O)(=O)[C@H](CNC(=O)C(=O)NCc2ccccn2)c2cccs2)cc1 |
84,049,753 | NC1(C(=O)O)CCC2CCCC21 |
166,594,540 | Cn1ncc2c(C#Cc3cccc(OC4NNNC4C(=O)O)c3)cccc21 |
56,847,505 | Cc1ccc(S(=O)(=O)N(C)CC(=O)N(CC2CCNCC2)c2ccc(C(=O)O)c(O)c2)cc1 |
87,558,888 | CCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(CCBr)CCOS(C)(=O)=O |
145,697,654 | CNCCN(C)C(=O)OCc1ccc(N(C)C(=O)OC(OC(=O)[C@@H](N)C(C)C)C(C)C)cc1 |
87,370,580 | CCPC(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.