CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
56,924,333 | NN1C[C@@H](C(=O)OCc2ccccc2)C[C@@H]1CO |
10,086,586 | Cc1ccc(S(=O)(=O)N2CCCC(=O)C(N=[N+]=[N-])C2)cc1 |
72,865,374 | CCCN(CCC)Cc1ccc(-c2nc(-c3cccnn3)no2)cc1 |
150,986,355 | CCc1cccc([C-](CC)CC)c1CC.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+4].c1cc[cH-]c1 |
145,115,753 | Cc1ccc([C@@H](Oc2ccc(C)cc2Cl)[C@H](C)OC[C@@](C)(C=O)NC(=O)OC(C)(C)C)cc1 |
4,796,769 | CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc4ccccc4c3)n2)cc1 |
166,134,589 | c1ccc(-c2ccc3c(c2-c2cnc4ccccc4n2)-c2c4c(ccc2=N3)=c2ccccc2=N4)cc1 |
118,653,825 | COC(=O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2(C)CCC3(CC2)CC3)cc1F |
158,088,950 | CNCC(Cc1ccccc1)C(O)c1c(O)[nH]c2ccccc12 |
49,900,795 | CCCCOc1ccc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1OCC |
69,793,191 | CCOC(=O)CCn1nc2ccc(C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O)cn2c1=O |
170,390,600 | PC(P)c1cccn2nc([C@H]3c4nc[nH]c4CCN3c3cncc(Cl)n3)cc12 |
69,492,740 | CCCC(NC(=O)C1CCCC(OCCN(Cc2ccc(C)cc2)C(=O)NCC)C1)C(=O)O |
121,368,128 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@]5(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)C3C)[C@H](O[C@]3(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@@H](CO)O[C@]4(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O4)O3)C2O)[C@H](O... |
78,047,066 | Cc1ncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cn1 |
156,329,759 | Cc1cn2cc(-c3nc4cc(F)c(N5CCN(C)CC5)cc4c(=O)[nH]3)cc(C)c2n1 |
58,844,251 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(CC(=O)Nc4ccon4)cc3)C[C@H]12 |
4,053,596 | CCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1 |
129,509,316 | O=C(N1C[C@H]2[C@@H](CCOCc3ccccn3)CO[C@H]2C1)C12CC3CC(CC(C3)C1)C2 |
170,778,498 | N[C@@H](Cc1cc(OC=O)oc(=O)c1)C(=O)O |
139,339,854 | N#Cc1cccc(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c2)c1 |
94,695,436 | CC(C)[C@@H](C(=O)N[C@@H]1CCN(C2CC2)C1)N1C[C@@H](C)O[C@@H](C)C1 |
14,599,556 | Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCC(c1ccccc1)c1ccccc1 |
145,201,270 | C=C(N)c1ccc(C2CC2)cc1F.C=C(Nc1ccc(CCCC)cc1)/C(C#N)=N/C=C(C)C.CC.CC1CCCC1.CCCC.CCCCCCC |
124,941,876 | Cc1cn[nH]c1[C@@H]1CCN(C(=O)C2CCN(C)CC2)C1 |
24,869,226 | CCn1c(C)nc2c(=O)oc3c(c21)CCCC3 |
88,747,574 | CCCCCCCCCCCCCCCCCCCCC1(S(=O)(=O)O)C=CC=CC1 |
20,278,122 | CC(C)(N)CC(F)F |
69,599,352 | NNC(=O)[C@@H]1CCCC1O |
89,941,826 | CC#CCOP(=O)(OCC#CC)C(C#CC)C(=O)O |
46,982,703 | Cc1cc(NC(=O)Cn2nc(C)c(-c3cncnc3)c2C)n(-c2ccccn2)n1 |
162,069,572 | C.C=CCBr.C=CCSc1nc2oc(=O)cc(CC)c2c(=O)[nH]1.C=CCSc1nc2oc(=O)cc(CC)c2c(=O)[nH]1.CCc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12 |
66,964,426 | COc1ccc(CCOC(=O)Nc2c(-c3ccc(-c4ccc(CC(=O)O)cc4)cc3)noc2C)c(F)c1 |
126,204,075 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc5ccccc5c4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1 |
126,001,937 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3c(OCc4ccc(Br)cc4)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(SC)cc1 |
156,048,375 | C/C=C(\C)N(C)S(C)(=O)=O |
83,069,988 | CNC1(CCO)CCc2c(F)cccc21 |
11,658,456 | COc1cc(N)c(C(=O)O)c(OC)c1 |
95,087,300 | Cc1ccc([C@H](C)NC(=O)c2cccc(-c3cnc(Oc4ccccc4)nc3)c2)cc1 |
167,026,705 | COc1cc(N2CCC(N3CCN(CCOc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc3c2N(S(C)(=O)=O)CC3)n1 |
87,131,225 | O=S(=O)(O)C[C@@H]1C[C@@H](COCc2ccccc2)[C@H]1F |
90,449,166 | Cc1cc(OCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)no1 |
92,955,083 | CCN1C(=O)/C(=C/C=C\c2ccccc2)S/C1=N\c1ccccc1 |
164,144,862 | CCN(CCC1COC(N)=N1)c1ccccc1F |
70,142,296 | C=CCC.O=C(O)C(=O)c1ccccc1O |
11,019,625 | [H]N=C(P(=O)(O)O)P(=O)(O)O |
5,819,898 | COc1ccc(-c2csc(N/N=C\c3ccc(Cl)cc3)n2)cc1OC |
21,106,416 | O=Cc1ccccc1-c1cccc(-c2cc(=O)cc(N3CCOCC3)o2)c1 |
46,264,565 | O=c1cc(CSc2nnc(-c3cccc(Cl)c3)o2)nc2sc3c(n12)CCCC3 |
129,050,431 | C=CC(c1ccccc1)N1CCC(C)C1 |
11,682,308 | CC[C@H](C(=O)NCc1cc(C2CC2)cnc1OC)c1ccc(Cl)c(F)c1 |
24,349,920 | Cc1ccc(NC(=O)COC(=O)c2ccccc2I)cc1Cl |
144,339,829 | c1ccc(-n2c3ccc(-c4ccc5c(c4)[nH]c4ccccc45)cc3c3ccc(-c4ccc5[nH]c6ccccc6c5c4)cc32)cc1.c1ccc2c(c1)oc1ccccc12.c1ccccc1 |
87,638,558 | CC(C)(C)OC(=O)N1CCC[C@@H](/C(N)=N/O)C1 |
51,984,598 | O=C(Nc1cccnc1-n1cncn1)c1cccnc1Cl |
2,060,618 | S=c1[nH]nc(SCc2cccc3ccccc23)s1 |
161,496,927 | CC.CC1=CCC(C)CC1.CC1=CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)OC1.CC1CCC(C)OC1.[H][H].[H][H] |
91,969,495 | CCN(c1ccccc1C)S(=O)(=O)c1ccc(F)s1 |
87,461,954 | CC1(C)C(=O)C=C1N[C@@H](Cc1ccc(Nc2nccc3cnccc23)cc1)C(=O)O |
86,157,647 | CCC(C)COC(=O)Nc1ccc(C)cc1 |
155,602,580 | c1ccc(C2(c3ccc([Si](c4ccccc4)(c4ccccc4)c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)c3ccccc3-c3ccccc32)cc1 |
20,758,938 | [C-]#[N+]c1cccc(C(CC(=O)O)n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1 |
140,465,144 | CC1CCC([S+](C2CCC(C)CC2)C2CC(C)C(O)C(C)C2)CC1 |
50,761,202 | COc1ccc(Cl)cc1NC(=O)Cn1c(=O)c(C(F)(F)F)nc2cc(C)c(C)cc21 |
137,109,453 | CN(C)CCOc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CC7)c6)nc45)nc23)c1 |
163,228,168 | Cn1nc([N+](=O)[O-])cc1C(=O)Nc1ccc(N2CCOCC2)cc1N |
92,209,780 | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 |
21,882,667 | CCN(CC)c1nc(-c2cccc(Cl)c2)nc2c1CCC2 |
54,619,030 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O |
58,114,545 | CCOCCOCCCCCOCCOCC |
164,724,608 | O=C(c1ccccc1)c1ccc(-c2cccc3c2oc2cc(Cl)ccc23)cc1 |
117,598,943 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCC1)NC(=O)O[C@@H]1CCCC1CC/C=C/Cc1c(nc3ccccc3c1OCCN1C(=O)CCC1=O)O2)C(=O)NS(=O)(=O)C1CC1 |
136,162,016 | COc1ccccc1C(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)C1 |
924,991 | O=C(Nc1ccc(F)c(Cl)c1)c1cccc(Cl)c1 |
2,537,728 | Cc1ccc(NC(=O)COC(=O)c2cccnc2Sc2ccc(Br)cc2)cc1 |
146,519,978 | CSn1cnc(C#N)c1 |
91,155,888 | CN(C[C@@H](O)[C@H](c1ccccc1)n1ccc2cc(OCc3ccc(Cl)cc3)ccc21)C(=O)OC(C)(C)C |
32,570,228 | CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1cc(C)n(C2CCCCC2)c1C |
118,176,105 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5[C@@H]6C[C@H](N5C(=O)[C@@H](NC(=O)OC)C(C)C)C(F)(F)C6)[nH]c4c3)cc2)[nH]1)C(C)C |
117,969,421 | CCC1(OC(=O)OC=O)COC2(CC(C)(CC)N(OC)CC2C)OC1 |
97,588,773 | C[C@@H](c1ncc(C(C)(C)C)o1)N1CCC(NC(=O)c2ccc[nH]2)CC1 |
155,308,948 | C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)NC4COC4)cc3)c3c(N)ncnc3n2C)cc1 |
143,218,808 | CC1C/C(=N\c2nc(Sc3ccc(NC(=O)CN4CCOCC4)cc3)cc3nccn23)NN1 |
140,359,822 | C=C(C)C(=O)CC(O)(OP(=O)(O)OC(O)(CC(=O)C(=C)C)C(=O)C(=C)C)C(=O)C(=C)C |
26,020,255 | C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(I)cc3)c2C#N)C1 |
170,633,825 | CCC1C=CN2CCN(CC)CC2=C1 |
156,369,709 | C1=CCC2C(=C1)c1cc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4N(c4ccccc4)c4ccccc43)ccc1-c1ccccc12 |
71,412,867 | CCCC(=O)N[C@@H]1CCC[C@@H]1C#N |
157,204,658 | CC1(C)S[C@@H]2[C@H](NC=O)C(=O)N2[C@H]1C(=O)O.O=CN[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12 |
98,394,103 | COC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccccc6N(C=O)[C@@]15CC2)[C@@H]43 |
29,888,411 | CCN(CC)c1nc(OC)c(C=O)s1 |
96,454,354 | CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2 |
124,584,035 | CC(C)(C)OC(=O)N1CCCC[C@H](N)CC1 |
23,601,118 | CC(C)(C)OC(=O)N1CCC(CNC(=O)c2nccnc2N)(c2cc(F)ccc2F)CC1 |
161,635,192 | C=Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccc(Br)cc3C2=O)cc1.Cc1ncsc1-c1... |
118,459,021 | O=C(Cl)CNCCl |
68,350,692 | Cc1cc(CN(C)C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1 |
154,336,958 | CCC(O)COCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl |
156,409,251 | O=C1NCCC12CCN(c1c(-c3ccc4ncsc4c3)cnc3[nH]ccc13)CC2 |
45,818,981 | CC(Cn1cccn1)NC(=O)Cc1cccs1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.