CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,965,507 | CNC[C@@H](C)N(C)CCO |
156,916,254 | CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
92,581,185 | CC(C)c1ccc(CN2CC[C@H](c3nc(-c4cccnc4)no3)C2)cc1 |
170,753,657 | C=C(OCC)c1cc(F)cc2c(=O)n(C3CC3)c([C@@H]3CCCCO3)nc12 |
71,388,062 | CC(O)C(Cl)=C(F)c1ccccc1 |
19,956,621 | CCCCN(CCCC)c1ccc(C2(/C=C(\c3ccc(C)cc3)c3c(C)n(CC)c4ccccc34)OC(=O)c3ccccc32)c(OCC)c1 |
87,995,141 | CC1c2ccc(CNC(=O)OCc3ccccc3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(=O)NCNC(=O)OCc4ccccc4)C(=O)C(N(C)C)C3C(O)C21 |
100,786,752 | C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCC2)n1 |
56,795,890 | NC(=O)C1(CNC(=O)NCCc2ccccc2)CCOCC1 |
117,887,038 | CO/C=C/C1CCC2(CCN(C(=O)OC(C)(C)C)CC2)C1 |
91,446,614 | CC(=O)Nc1nc2ccc(N3CC4(C)CN(c5ccc6nc(NC(C)=O)c(C=O)nc6c5)CC(C)(C3)C4)cc2nc1C=O |
139,988,931 | CC(SC1COC(C=CC=Cc2ccc(C#N)cc2F)OC1)C(Cn1cncn1)(OC(=O)OCOC(=O)CCC(=O)N1CCC(N2CCC2)CC1)c1ccc(F)cc1F |
162,356,429 | CCNC(=O)c1cc2c(-c3cc4c(cc3Oc3c(C)cccc3C)c(N(C)CCN(C)C)nn4CC(C)(C)F)cn(C)c(=O)c2[nH]1 |
155,714,595 | Cc1cnc(CNC(=O)c2ccn(S(=O)(=O)c3ccc(C4CC4)cc3)n2)cn1 |
168,986,807 | C=C=C[C@@H](C#N)CCC(=O)Nc1c[nH]c2ccc(COCc3ccc(C(F)(F)F)cc3)cc12.[H][H].[H][H] |
168,769,182 | CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCOCC5)c(-c5ccncn5)nc4C(N)=O)cc3)CC2)CC1 |
12,432,836 | Cc1nnc2cc(N)[nH]n2c1=O |
21,350,268 | OC1(C#Cc2ccc(-c3cnccn3)nc2Cc2ccccc2)CN2CCC1CC2 |
92,750,356 | O=C(CCc1nnc2ccc(NCc3ccco3)nn12)NC[C@@H]1CCCO1 |
146,496,033 | CC(C)NS(=O)(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2 |
156,755,622 | [H]/N=C(/c1ccccc1C1=C(C)C(C)=C(C)C1C)N(C(C)C)C(C)C |
68,267,567 | CN(C)CCOc1ccc(C(C)(C)C)cn1 |
23,300,663 | CCCC(C)COc1c(OCC=C(C)C)c2ccc(NCC)cc2[nH]c1=O |
138,706,134 | CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCOCCOCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12 |
68,611,310 | CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCSc2ccccc2C(=O)NC)c1 |
601,155 | CCC(C)C1OC(=O)C(C)(C)C(O)C(Cc2ccccc2)OC(=O)C(C(C)C)OC(=O)C(NC(=O)c2cccc(NC=O)c2OC)C(C)OC1=O |
87,759,693 | CCC1(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2(OCC(CO)O2)C(C)C(C)(CC)N1OC(C)c1ccccc1 |
70,910,735 | Cc1cnc(C)c(NS(=O)(=O)c2ccc(C)c(C(F)(F)F)c2)c1 |
56,741,013 | COc1ccc(OC)c(-c2nc(Cn3nc(C)nc3C)c(C)o2)c1 |
649,753 | CCOC(=O)Cc1csc(NC(=O)CSc2nnnn2-c2ccc(CC)cc2)n1 |
146,370,791 | Cc1cc(-c2cc(CNC3=NCCN3)cc(C(=O)NCc3cc(Cl)ccn3)c2)ccn1 |
161,962,919 | CC(C)NC(=O)C(NC(=O)c1ccc(-c2ccc(OCCO)cc2)cc1)C(=O)CO |
139,306,063 | C=C/C=C(\C)NC(=C)/N=C(\C)C=C |
96,504,931 | CC(C)[C@@H](NC(=O)[C@H]1CCCO1)c1ccccn1 |
59,453,971 | CCCC[C@H](NC(=O)c1cccc2c1cnn2C)C(=O)N[C@H]1CCC[C@H]1c1n[nH]c(=S)o1 |
54,337,087 | Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1 |
67,197,423 | CCCCS(=O)(=O)N(C)c1cccc(C(=O)C=CN(C)C)c1 |
40,558,772 | Cc1sc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)c(C#N)c1C |
86,337,594 | CC(C)(C)OC(=O)NC[C@H]1CCCCN1C(=O)OCc1ccccc1 |
168,161,552 | O=C(/C=C/CN1CCC(CN2CC3CC2CN3c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |
67,495,307 | CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCO2 |
162,721,703 | CC(=O)NC[C@H]1CCC(F)(F)CN1C(=O)c1cc(Nc2cc(OC(F)(F)F)ccn2)ccc1C |
118,162,989 | C=C(C)C(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1 |
97,097,830 | CC[C@H]1c2ccsc2CCN1C(=O)NCc1ccc(C(N)=O)cc1 |
31,863,376 | CN(C)S(=O)(=O)c1ccc(=O)n(Cc2cc(=O)oc3cc4c(cc23)CCC4)c1 |
5,380,665 | C1=CN=C[N]1 |
67,365,873 | O=[Sn](OCc1ccccc1)C(F)(F)CCC(F)(F)F |
156,795,090 | CCNCc1cn(CCCNC(=O)CC)nn1 |
21,218,693 | [H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(=O)(=O)C(F)(F)F)cc3)C2)c1 |
28,459,223 | O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1cccc(Br)c1 |
88,342,649 | CNC(c1ccccc1)[S+]([O-])N1CN(CC(F)(F)F)C(C)(C)C1=S |
140,821,532 | c1ccc2c(c1)B1Oc3c(-c4cccc5c4oc4ccccc45)cccc3N1c1ccccc1-2 |
134,457,571 | C=CC(=O)NC1COCC1Nc1ncc(OCc2cc(C(=O)NOCC)cc(OC)c2Cl)cn1 |
162,506,007 | [C-]#[N+]c1c(C)cc2c(oc3c(-c4ccc(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1 |
134,206,043 | CSc1c(C(C)=O)c(=O)c2c(Cl)ccc(Br)c2n1S(C)(=O)=O |
92,668,657 | Cc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3ccccc3)c2-n2cccc2)C1 |
1,213,225 | CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCCN2CCOCC2)C1 |
42,807,963 | Nc1c2c(-c3ccc(F)cc3)nc(N3CCCCC3)nc2nn1-c1cccc(F)c1 |
27,311,651 | Cc1ccc2nc(SCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2c1 |
164,143,898 | C=C(C)/C=C/C(C)N1CC=C=CC1 |
86,327,669 | C[C@H](Oc1cccnc1[N+](=O)[O-])c1c(Cl)ccc(F)c1Cl |
135,994,306 | Cc1ccc(-n2cnc3nc(N4CCOCC4)[nH]c(=O)c3c2=S)cc1 |
89,980,819 | CCC1OC(OC2CC(C(=O)OC)CC(N=[N+]=[N-])C2OC2OC(C)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C(OC(=O)c2ccccc2)C(O[C@@H](CC2CCCCC2)C(=O)OCc2ccccc2)C1C |
90,056,777 | C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)CC1=O |
46,736,061 | O=CC1C(=O)Nc2ccc(F)cc21 |
163,439,364 | CCN([IH]C)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3C)C[C@@H]2C)c(C)n1 |
118,237,237 | COC(=O)C1(F)C(c2ccccc2)C1c1ccc(Br)cc1 |
145,519,928 | Oc1cnc(Cl)cc1-c1cccc2cc(-c3nc(NCCN4C=CNC5=NC54)ncc3F)sc12 |
44,399,795 | CC1(C(=O)OC(=O)C2(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]23)CCCC2(C)c3cc(O)ccc3CCC12 |
19,437,190 | C=Cc1c(C)c2c(c(O)c1C/C=C/C1CCCCCC1C(=O)O)C(=O)OC2 |
98,720,248 | C[C@@H]1CCCN([C@H](C)CNS(=O)(=O)N2CCCCC2)C1 |
30,850,358 | COc1ccc(Cl)cc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C |
163,874,380 | C/N=C(\N)Nc1cnn(C2CC2)c1 |
169,918,819 | C[C@@H]1COCCN1c1cc(-c2ccc(NC(=O)C3CC(N)C3)cc2)c2cnn(-c3ccn[nH]3)c2n1 |
142,156,355 | C=C/C=C(\C=C)OCCN.[H][H] |
70,651,641 | NC(=O)c1ncc(-c2ccccc2F)c2c1[nH]c1cc(NC(=O)c3ccncn3)ccc12 |
165,353,097 | COc1c(C)c(C)cc([C@H](N)CCCCO)c1O |
153,576,134 | COc1c(Nc2cc(NC(=O)C3CC3)ncc2C#N)cccc1-c1nc(CN2CCN(S(C)(=O)=O)CC2)no1 |
98,160,808 | CCOC(=O)[C@H](OCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
682,462 | Cc1cc(C)cc(NC(=O)c2cccc(Cl)c2)c1 |
51,985,007 | Cc1nnsc1C(=O)N1CCCC[C@H]1c1nc(CC(C)C)no1 |
142,627,221 | C[C@H](Br)C(=O)NC1SC2CC(=O)N2C(C(=O)O)=C1C=C1CCN(CC2CC2)C1=O |
54,196,634 | CC(C)(C)c1ccc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)CC4=CCC(OC(c5ccccc5)(c5ccccc5)c5ccccc5)=CC4)[C@@H]3SC2)cc1 |
3,509,525 | COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2cc(OCc3ccccc3)c(Cl)cc2Cl)cc1 |
86,593,773 | CCOC(=O)C(CCc1ccccc1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O |
58,454,821 | CCCN1c2ccc(C=O)cc2C2CCCC21 |
142,699,700 | COc1ccc(C2CCNCC2OC[C@H](C)O[N+](=O)[O-])cc1 |
167,411,964 | CCn1c(-c2ccc(-c3ccc(-c4cc5ccc6cccc7c8ccccc8c8ccccc8c(c4)c5c67)cc3)cc2)nc2ccccc21 |
154,987,762 | CC/C(C)=C(/NC(C)C)c1ccc(Cl)cc1 |
110,198,179 | O=C([C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CN1CCOCC1)N1CCOCC1 |
169,062,426 | c1ccc(-c2c(-c3ccccc3)c3cc(N(c4cccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)c4)c4ccc5c(ccc6ccccc65)c4)ccc3c3ccccc23)cc1 |
20,812,522 | OCC(CO)N(CCCCCCCCCCCCCCCCCCCCCN(C(CO)CO)C(CO)CO)C(CO)CO |
44,177,652 | O=C1COCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1 |
3,141,744 | COc1cc(OC)c(OC)cc1CN1CCN(C2CCCC(C)C2)CC1 |
140,599,236 | CC(C)(C)OC(=O)N1CCN(Cc2ccc(OCCOc3ccc(Cl)cc3)cc2)CC1 |
100,578,523 | CCS(=O)(=O)N1C[C@@H](C(=O)NC[C@@H]2COc3ccccc3O2)Oc2ccccc21 |
10,292,680 | O=C(OC1CN2CCC1CC2)N(CC1CC2CCC1C2)c1cccc(F)c1 |
2,461,601 | Cc1ccc(Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1 |
22,767,949 | CC(C)S(=O)(=O)n1c(N)nc2ccc(C(=O)OC(C)(C)C)cc21 |
144,289,984 | CC[C@]1(C(=O)OC(C)(C)C)CCOC[C@@H]1OCc1ccccc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.