CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
58,242,091 | CC[C@@H](CCc1ccc(F)cc1O[C@H](C)CO)NC(=O)OC(C)(C)C |
88,291,323 | CC(C)(C)c1cc([P+](O)(F)F)c(C(C)(C)C)cc1[P+](O)(F)F |
170,334,737 | CCn1cnc2c(-c3ccc(F)c(-c4cc5c(cc4OC)N(CCOC)CS5)c3)cnnc21 |
6,367,734 | CC(=O)Nc1ccc(C(=O)N/N=C\c2ccc(-c3ccc(Br)cc3)o2)cc1 |
135,910,598 | O/N=C(/c1ccccn1)[C@H]1C[C@@H]1c1ccccc1 |
156,311,688 | O=C(O)c1n[nH]nc1-c1cccc(-c2ccccc2)c1 |
77,462,824 | NC(=O)n1cc(NC(=O)N2CCC(N)C2C(=O)NCc2cccc(Cl)c2F)c2ccccc21 |
140,002,385 | CCc1cc(NCCc2cc[nH]c(=O)c2)nc(-c2ccc(Cl)cc2)n1 |
56,816,636 | CNC(=O)c1ccc(OC)c(NC(=O)CC2(C(=O)O)CCCCC2)c1 |
145,096,214 | N#CC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ccc(CNC3COc4nc([N+](=O)[O-])cn4C3)cn2)CC1 |
146,538,749 | N#Cc1cccnc1C1C=C(c2cccc(N3C4C=CC=CC4O[C@H]4C=CC=C[C@H]43)c2)C=CC1 |
144,474,624 | CC1=C(/C(C)=C/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC1 |
97,959,049 | COc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc5c(c4)C[C@@H](C)O5)[C@@H]3c3cc(OC)c(OC)c(OC)c3)sc2c1 |
118,618,390 | O=C(Nc1ccc(O)cc1)c1cc2sc(N3CCCCC3)nc2s1 |
164,707,449 | c1ccc(-c2cccc(-c3ccc4oc5cc(-c6nc(-c7cccc(-c8ccccc8)c7)nc(-c7cccc(-c8ccccc8)c7)n6)c6ccccc6c5c4c3)c2)cc1 |
142,428,289 | CN(C)C(=O)C1CN(C(=O)OCC(O)CN2CCc3ccccc3C2)C1 |
138,531,823 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1 |
161,951,684 | C.C.CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1.CC#C[C@@H](CC(=O)OC)c1ccc(OCc2ccc(C(C)(C)C)c(-c3cc(OC)ccc3F)c2)cc1 |
157,538,415 | CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5c5c(oc6ccc7ccccc7c65)c43)cc21.N#Cc1ccc(-c2c3ccccc3c(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5c5c(oc6ccc7ccccc7c65)c43)c3ccccc23)cc1.c1ccc(-c2nc3cc(-c4cc5cc6ccccc6nc5c5ccccc45)ccc3c3c4oc5ccc6ccccc6c5c4c4ccccc4c23)cc1 |
161,596,014 | C#CC(C)(O)C1CC1.CC(C)(O)C(=O)O.CC1=C(c2nnc(C(C)(C)O)o2)c2c(Br)cn(C)c(=O)c2C1.CC1=C(c2nnc(C(C)(C)O)o2)c2c(C#CC(C)(O)C3CC3)cn(C)c(=O)c2C1.CCOC(=O)c1c(C)n(COCC[Si](C)(C)C)c2c(=O)n(C)cc(Br)c12.Cc1c(-c2nnc(C(C)(C)O)o2)c2c(Br)cn(C)c(=O)c2n1COCC[Si](C)(C)C.Cc1c(C(=O)NCC(=O)C(C)(C)O)c2c(Br)cn(C)c(=O)c2n1COCC[Si](C)(C)C.Cc1c(C(... |
164,852,477 | CN(C)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(N(C)C)c2)c1 |
142,062,954 | C/C(S)=C(\C)NN.CCC.CCC |
100,492,334 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1 |
136,210,936 | C[C@@H]1CN(C(=O)Cn2ccn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)cc5C#N)s4)nc23)C[C@H](C)O1 |
155,327,167 | C=C1C=C(c2nc(-c3ccccc3)nc(-c3ccccc3)c2C)c2c(sc3ccc(-n4c5ccc(-c6ccc7c(c6)-c6ccccc6CC7c6ccccc6)cc5c5cc(-c6ccc7c(c6)-c6ccccc6C7c6ccccc6)ccc54)cc23)C1 |
156,167,709 | CC1(C)c2cc(N(c3ccc(-c4nc5ccccc5s4)cc3)c3ccccc3-c3ccccc3)ccc2-c2ccc(N3c4ccccc4C(C)(C)c4cc(-c5nc6ccccc6s5)ccc43)cc21 |
158,698,684 | C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1.C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OCc1ccccc1 |
158,725,882 | CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(C)C.CC(C)P(=O)(OCC(F)(F)F)OCC(F)(F)F.CC(C)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.CCOC(=O)OC(C)OP(=O)(OC)C(C)C.CCOP(=O)(OCC1CCCC1)C(C)C.CCOP(=O)(OCOC(=O)OC(C)C)C(C)(C)C.COP(=O)(OC(C)(C)OC(=O)OC(C)C)C(C)C.COP(=O)(OC(C)OC(=O)OC(C)C)C(C)C.COP(=O)(OC1(OC(=O)OC(C)C)CC1)C(C)C |
66,639,501 | N[C@H](Cc1ccccc1F)[C@@H](O)Cc1ncccc1C(=O)N1CCCC1 |
90,358,727 | CC1=C(C2OCCNC2=O)C(C)(F)C(C#N)C=C1 |
141,608,254 | CCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](O)c1ccc(OCc2ccccc2)cc1F |
155,166,621 | CC(NCC1CC1)c1nccnc1Cl |
87,485,191 | Nc1ccc(Oc2cccc(/C=C/C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)nc1 |
161,276,204 | Cl[Pt+].Cl[Pt+].Cl[Pt+].Cl[Pt+].Cn1c(-c2ccc(-c3ccccc3)cc2)cnc1-c1[c-]c(Oc2ccccn2)ccc1.[c-]1c(Oc2ccccn2)cccc1-c1ncc(-c2ccc(-c3ccccc3)cc2)o1.[c-]1c(Oc2ccccn2)cccc1-n1cc(-c2ccc(-c3ccccc3)cc2)nn1.[c-]1c(Oc2ccccn2)cccc1-n1ncc(-c2ccc(-c3ccccc3)cc2)n1 |
166,094,996 | CCOC(=O)c1cc2c(nc(CBr)n2CCOC)s1 |
100,672,838 | O=C(COc1c(I)cccc1C(F)(F)F)NCc1cccs1 |
139,476,984 | COCC1C[C@@H](C(C)C)N(C(=O)[C@@H](C(C)C)C(C)OC)C1 |
123,311,832 | CC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.CCNC(=O)OCC(COC(=O)NCC)OCCCC(C)=O |
90,142,238 | Cc1ncnc(C)c1-c1ccc(OC(C)C)cc1O |
75,384,946 | CC(C)(C)c1nnc(N2CCc3c(ncn3C3CC3)C2)s1 |
89,139,810 | NC(=O)[C@]1(C2C=CC=C(OCc3ccccc3)C2)C[C@H]1C(=O)NO |
88,859,028 | [C-]#[N+]C1C[C@]2(C)c3nn(C)c(-c4ccccc4)c3CC[C@H]2[C@H](CC)C1=O |
118,158,022 | CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)O)C(=O)OCC)cc1 |
904,908 | Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 |
66,044,446 | O=C(CCCCl)Cc1cccc(C(F)(F)F)c1 |
142,126,503 | CCCn1nc(Nc2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)c(-c2ccccc2)c1-c1ccccc1 |
166,521,993 | Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C2(C)CC2)n1 |
59,727,335 | Cc1ccsc1-c1ccc2nc(NCc3ccc(C(F)(F)F)cc3)cc(C(=O)N3CCC[C@H]3CN3CCCC3)c2c1 |
87,681,863 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(O)Br |
156,741,898 | CCN1Cc2ccc(Cl)cc2C2(CC(N3C(=O)c4ccccc4C3=O)C2)C1=O |
125,589,735 | O=C(COc1cccc(/C=C2\SC(=S)N(c3ccc(F)cc3)C2=O)c1)NCc1ccccc1 |
144,962,781 | CC.CC.CCC(=O)N1CCC(CN2C[C@H]3CNC[C@H]3C2)CC1.CCCN |
124,399,453 | CCOc1cc(/C=C(/C#N)c2ccc3ccccc3c2)cc(Cl)c1OCc1cccc2ccccc12 |
86,611,798 | Cc1cc(=O)c(OCc2ccccc2)c(C(=O)NC2CCC2)o1 |
2,102,729 | CCOc1ccccc1OCC(=O)NNC(=O)Cc1c(Cl)cccc1Cl |
59,444,961 | C=C(COC(C)=O)c1ccc(C(=O)OCCN(C)c2ccc(/C=C/c3cc(OC)c(/C=C/c4ccc(N(CCCC)CCCC)cc4)cc3OC)cc2)cc1 |
141,221,841 | CN1CCN2C(C=C3c4ccccc4NC3C2c2ccc3c(c2)OCO3)C1 |
147,641,858 | COC(=O)c1sc2ncnc3c2c1NCN3C |
136,730,805 | Cc1oc(=O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(O)c1Br |
91,894,140 | Cc1ccc(-c2nn3ccn(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(=O)c3c2CO)cc1 |
56,694,271 | COc1ccc(C(=O)NNCc2cc3ccccc3n2C)cc1 |
69,071,490 | Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1ccc(C(N)=O)cc1 |
138,692,032 | C[C@H]1CN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cnc5[nH]ncc5c4)CC3)C2O)C[C@@H]1O |
98,421,522 | Cc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2N(CC(=O)N2CCCC2)C(=O)CS[C@H]3c2ccc(F)cc2)cc1 |
137,412,922 | NCC(=O)NCC(=O)N[C@@H](CC1=CCCC=C1)C(=O)NCC(=O)NCCCCC(N)=O |
135,179,078 | COCC1CCCN1CCOC1CCN(C)C1 |
141,637,617 | CC#Cc1cc2c3c(c(C#Cc4ccc5c(c4)C(CCCCCCN(C)C)(CCCCCCN(C)C)c4cc(C)ccc4-5)cc4c3c1C(=O)N(CCCCCCCC)C4=O)C(=O)N(CCCCCCCC)C2=O |
68,440,456 | CCCCCCCC(C)C1CCCCC1(C(=O)O)C(C)CCCCCCC |
87,469,787 | CCCCCCCCCCCCCC(=O)OCC(CCC)(OC(=O)CCCCCCCCCCCCC)[N+](C)(C)O |
50,745,804 | CCCNC(=O)COc1ccccc1-c1nc(C(C)C)no1 |
139,335,673 | C=C(CC(C)(C)N(C)C)C(C)(C)C |
22,853,500 | C[C@@H](N)C(=O)N[C@H](CCC(=O)N[C@H](C)C(=O)O)C(N)=O |
68,360,285 | COc1ccc(Cn2cc(-c3cc(Cc4ccc(F)cc4)n(CC(=O)OC(C)(C)C)n3)nn2)cc1 |
125,738,714 | CCCCC(=O)Nc1nnc(CC(=O)N/N=C\c2ccc(OC)cc2)s1 |
57,057,344 | Cc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)c([N+](=O)[O-])c1 |
90,679,974 | CC(CC1CCCCC1)N(C)C(=O)COCCOCC(=O)N(C)C(C)CC1CCCCC1 |
143,454,835 | C=O.CC.CCCCC=O.Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)Nc2ccc(Cl)cc2)cc1 |
54,170,399 | O=c1cnc(N2CCN(c3cccc(OC[C@@H]4CO[C@](Cn5ccnc5)(c5ccccc5)O4)c3)CC2)c[nH]1 |
46,941,799 | FC(F)(F)c1ccc2c(c1)C1(CCNC1)CO2 |
70,198,909 | O=C1CN=Nc2ccccc2C1 |
124,269,951 | OCCCNc1nc(NCc2ccccc2)cc(-c2cccc(OC(F)(F)F)c2)n1 |
138,589,258 | Cn1cncc1-c1ccc2nnc(NC(=O)c3ccnc(N4CCOCC4)c3)cc2c1 |
100,059,097 | C[C@@H](C(=O)NCc1nc(-c2ccccc2)no1)N(c1ccc(F)c(F)c1)S(C)(=O)=O |
88,733,470 | Nc1cc(C(=NOCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)[O-])=C(C[n+]4ccc5sccc5c4)CS[C@@H]23)no1 |
23,047,012 | CC1(C)CCC[Si](Cl)(Cl)O1 |
54,514,934 | CCc1cc(C)cc2c(=O)c3ccccc3sc12 |
1,980,761 | CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S |
125,933,319 | CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1F |
142,267,386 | C=C(CCCCCCCC)c1ccc(CNCCCC)cc1C.C=O |
60,138,301 | C[Si](C)(c1ccc(C=C(C#N)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccc(C=C(C#N)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 |
93,155,348 | COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)ccc3c2=O)cc1 |
140,417,431 | CC1CCC(OOSOC2CCC(C(=O)O)C(C(=O)NC3CCC(OC4CCC(NC5CC(OS(=O)OC6CCC(C)CC6)CCC5COO)CC4)CC3)C2)CC1 |
159,395,529 | C=C1CC(C(=O)O)N(C)C1.CC1CCCN1C.CC1CCN(C)C1.CCOC(C)(OCC)N(C)N.CN1C(=O)CCC1C(=O)O.CN1C(=O)OC(=O)C1Cc1cc2ccccc2[nH]1.CN1CC(=O)CC1C(=O)O.CN1CC(F)(F)CC1C(=O)O.CN1CC(F)CC1C(=O)O.CN1CC(O)CC1CO.CN1CCC(Br)C1.CN1CCC(Br)CC1.CN1CCCC1Br.CN1CCCC1C#N.CN1CCCC1C(=O)O.CNC(CC(=O)O)C(=O)OC(C)(C)C.CNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CNC(CO)... |
153,914,321 | O=C(O)CNCCCCOCC1CC1 |
284,744 | COc1cc([N+](=O)[O-])c(C)cc1Br |
164,520,333 | CC(C)Oc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)cn3c2)c2cn[nH]c12 |
40,507,244 | COP(=O)(OC)O[C@]1([C@@]2(O)C(=O)Nc3ccccc32)C(=O)Nc2ccccc21 |
167,575,305 | CC1(C)OB(c2cccs2)OC1(C)C.O=Cc1ccc(-c2cccs2)cc1.O=Cc1ccc(Br)cc1 |
58,728,271 | Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccc(C(C)C)cc2)CCNCC1 |
135,727,825 | CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C(C)=N/Cc1ccc(OC)cc1 |
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