CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,219,057 | CC1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(c3ccccc3)c3cccc(-c5ccccc5)c3-4)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21 |
44,579,348 | CC(=O)N1CCC(Nc2cccc(Sc3ccc(/C=C/C(=O)N4CCOCC4)c(C(F)(F)F)c3C(F)(F)F)c2)CC1 |
56,611,989 | CCOC(=O)CCCCC1CCCCCC1 |
57,966,331 | O=C(O)Cc1cccc(CNC2CCN(c3nc4ccc(Cl)cc4s3)C2)c1 |
135,842,363 | Cc1[nH]c2ccccc2c1/C=C(\C#N)c1nn(-c2ccccc2)c(N)c1C#N |
54,079,123 | CCCCOc1ccc2c(c1)CCN=C2C=Cc1ccccc1 |
134,301,812 | CC(C)=CCCC(C)CCOC(=O)C1(C/C=C/C=C/CC2(C(=O)Oc3cc(C)ccc3C(C)CC[C@@]3(C(=O)OC4CC(C)CCC4C(C)C)C[C@H]3C)CCC2)CCC1 |
40,794,314 | Cc1ccc(S(=O)(=O)[C@H](CNC(=O)c2c(F)cccc2Cl)c2cccnc2)cc1 |
50,835,378 | COc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4cccc(Cl)c4)cc3Cl)sc2c1 |
89,170,399 | C=C(CC/C(I)=C\C)C1CCCCC1 |
156,369,820 | CN1CC2CCN(CCOc3ccccc3)CC2C1 |
68,498,671 | O=[N+]([O-])c1ccccc1OCCO[Si] |
67,831,584 | Cc1ccc(C(OC2CCN(C(C)C(=O)O)CC2)c2ccc(C)cc2)cc1 |
148,240,653 | CC(C)(C)OC(=O)Nc1nc(/C(=N\OC(C)(C)C(=O)OC(C)(C)C)C(=O)NC2C(=O)N3C(C(=O)O)=C(CCl)CSC23)cs1 |
159,182,720 | CC(C)[C@@H]1CC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)CCC(=O)C(CC2CCCCC2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)OC1=O |
142,703,471 | COC(=O)c1cc(-c2cc(-c3ccc(-c4ccccc4)c(C)c3C)on2)ccc1O |
70,344,671 | C1CCCCCC1.O=C(O)NCC1CCc2ccccc2O1 |
19,357,549 | C=C(C)C(=O)OCCC(C)C(C)CCC(C)N |
58,127,294 | NC1CCC(CCc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 |
58,389,604 | CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc4c(c3)C(C)(C)c3cc(C(C)(C)C)ccc3-4)c(C(C)(C)C)c(-c3ccc4c(c3)C(C)(C)c3cc(C(C)(C)C)ccc3-4)c2)cc1 |
69,705,879 | CC1(CSc2ccc(OCc3ccnc4ccccc34)cc2)NC(=O)NC1=O |
78,323,612 | Cn1nc(NS(=O)(=O)C(F)(F)F)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21 |
153,771,509 | c1ccc2c(c1)CCC(N1CCCCC1)(N1CCOCC1)N2N1CCSCC1 |
138,457,300 | CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1 |
162,095,703 | CC(C)(C)OC(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1.N[C@@H]1COCC[C@H]1O.O=C(Cl)OCc1ccccc1.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N(CC(F)(F)F)[C@@H]1CCOC[C@H]12.O=C(N[C@@H]1COCC[C@@H]1O)OCc1ccccc1.O=C(N[C@@H]1COCC[C@@H]1OC(=O)c1ccccc1)OCc1ccccc1.O=C(N[C@@... |
138,729,603 | CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
117,927,858 | CC(C)(C)OC(=O)N1CCC[C@H](N(Cc2ccc(Br)cc2)c2nccc(OCc3ccccc3)n2)C1 |
92,495,889 | COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(C(=O)Nc1ccc(F)cc1)CC2 |
160,432,020 | [N-]=[N+]=Nc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC(=O)CCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)cn3)CC2)nc1 |
141,156,724 | COc1ccc(Cn2c(=O)c(C(=O)O)c(O)c3sccc32)cc1 |
44,088,701 | COc1cccc(CCNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)c1 |
54,514,407 | COC(=O)CC(SC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O |
146,319,563 | C[C@H](Oc1cccc(-c2cccc(-n3ccc(C(=O)O)c3)c2)c1)C1CCCCC1 |
97,037,722 | COc1cccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc3c(c2)OCO3)c1 |
141,338,529 | CN1CCC1C(=O)N1CCN(Cc2cccc3ccn(C)c23)CC1 |
170,534,771 | c1cncc(-c2nc3c(nc2-c2cccnc2)c2c4cc(-n5c6ccccc6c6ccccc65)cc5c6cc(-n7c8ccccc8c8ccccc87)ccc6n(c54)c2c2c3c3cc(-n4c5ccccc5c5ccccc54)cc4c5cc(-n6c7ccccc7c7ccccc76)ccc5n2c43)c1 |
54,312,918 | N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CS)C(=O)O |
87,101,095 | CC(C)CC(=O)OCOC(=O)N(CC(=O)O)C(C)(C)C |
59,485,414 | CC(=O)O[C@H]1COCCN1C(C)(C)C |
110,201,375 | O=C1CCN(C(=O)c2ccco2)CCCCCCN1 |
68,129,957 | O=C(CCN1CCCCC1)C(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)C(=O)CCN3CCCCC3)ccc1-2 |
11,180,269 | CC(NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)c1ccc(Cl)c(Cl)c1 |
163,294,384 | CC1CC(N2CCN3C(/C=C(\N)c4ccccc4O)=C(N)NCC3C2)CCN1 |
163,477,780 | OC[C@@H]1C[C@H]1c1cccc2c1C(O)(O)CO2 |
65,660 | CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 |
17,126,730 | CC(=O)N1CCC(C(=O)N2CCN(C3CCCCC3)CC2)CC1 |
68,790,174 | CN1C(=O)C(C)(Cc2ccccc2)N(C)C(=O)/C1=C/c1ccccc1-c1nccn1C |
169,155,234 | Cc1cc(C(C)N[S@+]([O-])C(C)(C)C)c2nc(N3CCC(F)(F)C3)n(C)c(=O)c2c1 |
163,225,609 | CC(C)(C)[S+]([O-])NCc1cc(C#N)cs1 |
52,169,660 | COc1cc(Cl)cc(CNCC(=O)O)c1OC |
166,114,923 | C[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(F)c(Cl)c1F)[C@H]1CCC(F)(F)C1 |
92,247,933 | Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@@]1(O)C(=O)[C@@H](C(N)=O)[C@@H](O)[C@H](N(C)C)[C@H]1C2 |
156,671,502 | CC(C)Cc1cc(-c2ccccc2)ncc1[Ge](C)(C)C.CC(C)Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3Cc3c(-c4ccccc4)cccc3-c3ccccc3)cccc12.[Ir] |
167,047,675 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc(N(c7ccc(-c8ccc(-c9ccc%10c(c9)-c9ccc(N(c%11cccc%12c%11-c%11ccccc%11C%12(C)C)c%11cccc%12c%11-c%11ccccc%11C%12(C)C)cc9C%10(C)C)cc8)cc7)c7cccc8c7-c7ccccc7C8(C)C)ccc5-6)c5c4oc4ccccc45)cc3)c3cccc4c3-c3ccccc3C4(C)C)cc21 |
145,598,213 | COc1ccc(N(N)/C=C(\N)CCC(=O)NC(Cc2ccc3ccccc3c2)B(O)O)cc1 |
169,214,124 | CC.CC.CNCCOCCOCCOC(C)(C)C(F)CNC(C)=O |
2,524,621 | COc1cc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)cc(OC)c1C |
17,754,302 | COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(-n4cccn4)c3)NC(=O)NC1=O)C2 |
126,527,319 | Cc1cccc(-n2ncc(C)c(Cl)c2=O)c1 |
156,724,560 | N#Cc1ccc(NC(=O)NC2CCCCC2)c(F)c1.Oc1ccc(C(F)(F)F)cc1.[H][H].[H][H] |
87,904,906 | CCC(Cl)[Si](O)OC(C)(C)C |
18,705,096 | CCc1cc(C)c(C(C)=O)cc1CC |
156,529,675 | C#CCCCCCCOCOCCCCCCCCC |
136,437,265 | CNC(C)CNC(=O)c1c(=O)c2ccccc2c2nc3c[nH]ccc3nc12 |
33,410 | CCCNc1nc(CCC)nc(NCCC)n1 |
87,931,800 | CCCCCCCCCCCCCCCCC(CCCCCC)C(=O)OC |
5,386,767 | N#C/C(=C/Sc1ccccc1)C(=O)O |
70,425,365 | CCC(=O)C(F)=C(F)Sc1ccccc1 |
141,423,803 | Cc1cc(OCc2c(C)cccc2N2CN(C)N=N2)c(Cl)cc1Br |
29,111,549 | O=C(O)c1cccc(Cn2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)c1 |
92,240,409 | O=C1c2ccccc2[C@@H](Nc2ccc(F)c(Cl)c2)N1c1ccccn1 |
88,902,371 | CCC(C)(CC)N(c1ccccc1)c1ccc(N(c2ccccc2)c2c3ccccc3c(C(C)C)c3ccccc23)cc1 |
143,587,771 | O=C(O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)[nH]c4c3)nc3ccnn23)cc1 |
27,713,299 | Cc1cccc(-c2nnc([C@@H](C)Sc3nnnn3-c3ccccc3C)o2)c1 |
68,164,678 | CCOC(=O)c1ccc(NC(=O)CCCC(=O)OC2=C(CC3CCN(Cc4ccccc4)CC3)Cc3cc(C)c(C)cc32)cc1 |
87,611,606 | CN(Cc1ccccc1C1SCCS1)C(=O)O |
125,961,877 | COc1ccc(CN2C(=O)/C(=C/c3cccn3-c3ccc(OC)cc3)S/C2=N\c2ccccc2)cc1 |
146,882,606 | C=C(C(=O)c1cc(Oc2cc(C(=O)OC)cc(C(=O)OC)c2)c2c3c(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc4c5c(cc(Oc6cc(C(=O)OC)cc(C(=O)OC)c6)c(c6c(Oc7cc(C(F)(F)F)cc(C(F)(F)F)c7)cc(C(C)=O)c1c62)c53)C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C4=O)C(CCC)CCCC(=O)OC(C)(C)C |
163,570,304 | CC[C@@H]1C[C@H](O)[C@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O1.CC[C@@H]1C[C@H](O)[C@H](n2nnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O1.C[P+](=O)Oc1ccccc1.O=POc1ccccc1.[H][H] |
88,496,954 | CCOC(=O)CC(=O)C(S)c1ccccc1 |
70,158,961 | NC(=C(Cc1cccnc1)Cc1cccnc1)[N+](=O)[O-] |
161,199,977 | CC(C)CCC[C@@H](C)C1CC[C@H]2C34C=CC5(C[C@@H](OC(=O)CBr)CC[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n14.CC(C)CCC[C@@H](C)C1CC[C@H]2C34C=CC5(C[C@@H](OC(=O)CBr)CC[C@]5(C)[C@H]3CC[C@]12C)n1c(=O)n(C)c(=O)n14 |
137,634,332 | Cc1ccc2cc(C3SCC(=O)N3NC(=O)c3ccncc3)c3nnnn3c2c1 |
22,247,382 | O=C(O)CC(N1C(=O)CCC1=O)(N1C(=O)CCC1=O)C(C(=O)O)(N1C(=O)CCC1=O)N1C(=O)CCC1=O |
122,604,162 | C=CC(=O)Nc1nn(C)cc1Nc1cc(N(C)C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)ncn1 |
22,978,166 | CC1=CC(O)C(O)C(O)C1 |
40,975,736 | COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCC2=CCCCC2)cc1OC |
18,513,458 | Cc1cc(C(C)(C)C)cc(C)c1C(=O)P(=O)(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1 |
153,317,970 | [C-]#[N+]c1ccc(/C(C)=C/C(C)(C)C)s1 |
170,783,874 | COc1ccc(CNc2nc3ccc(C(=O)O)cc3n3cncc23)cc1 |
129,520,772 | COc1ccc(S(=O)(=O)NCCN[C@@H]2CCS(=O)(=O)C2)cc1 |
19,896,973 | CCOC(=O)CCC(/C=C/c1ccco1)=C1\SC(=S)NC1=O |
44,466,217 | N#CN1CC[C@@H](N(Cc2ccc3ccccc3c2)S(=O)(=O)c2cc(Br)ccc2Br)C1 |
166,055,310 | CCCCCCCC(CCCCCCC)OC(=O)CCCC(CCCC(=O)OC(CCCCC)CCCCC)OC(=O)CCCN(C)C |
9,593,715 | O=C1NCC(c2ccccc2)C1C(=O)N/N=C/c1ccc(Cl)s1 |
18,931,097 | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCN(C)C)nc1OCCOC1CCCCO1 |
170,371,841 | c1ccc(-c2nc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)nc3c2sc2ccc4ccccc4c23)cc1 |
88,666,930 | COC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CSC2[C@@H](OC)C(=O)N12 |
11,577,771 | CCCC(=O)N1CCN(c2cc3c(cc2F)nc(COc2ccccc2)n3Cc2ccc(OC(F)(F)F)cc2)CC1 |
15,010,196 | N#Cc1[nH]c(-c2ccc(OC(F)(F)F)cc2)c(C#N)c1Br |
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