CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
28,908,689 | C[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)c2cc3c(cc2O[C@@]1(C)N1CCCC1)OCO3 |
70,642,056 | CC[C@@H](c1ccc(F)cc1)N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](C)C(=O)N1CCC[C@H]1C#N |
118,090,998 | O=C(O)c1coc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)c1 |
86,601,503 | CC(C)(C)C1([Si]C(OC([Si]c2ccccc2)([Si]C2(C(C)(C)C)C=CC=CC2)c2ccc(C3CC3)nc2)([Si]c2ccccc2)c2ccc(C3CC3)nc2)C=CC=CC1 |
152,644,206 | COC(=O)C(CCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1 |
21,532,658 | O=C(O)COc1nn(-c2ccc(Cl)cc2)cc1-c1ccc(Cl)cc1 |
154,394,270 | CCN(CC)CCN1CNC(=S)SC1 |
160,808,350 | CN.CN.COc1ccc(C(c2ccc(OC(=O)O)cc2)N(CC(=O)O)Cc2ccc(C(C)=O)cc2)c(OC)c1.[NH].[Y] |
72,487,793 | CCOC(=O)C1CCN(C(=O)C=Cc2ccc(Sc3cccc(NS(=O)(=O)c4ccccc4)c3)c(C(F)(F)F)c2C(F)(F)F)CC1 |
21,553,775 | CC(C)(C)CCNCCN |
97,091,055 | C[C@@H]1[C@H](C)S(=O)(=O)CCN1C(=O)c1ccnc2ccccc12 |
168,819,270 | CCC[C@@H]1CN(Cc2ccc(OC)cc2)C[C@H](CC(=O)OCC)N1 |
15,527,996 | CC(C)c1cc(N)c(C(C)C)c(C(C)C)c1 |
130,471,962 | C[C@@H](O)C(CO)OC(OC1C(COc2ccc([N+](=O)[O-])cc2)OC(OCCCCCN)C(O)C1O)[C@@H](O)CO |
68,284,418 | Cc1ccc2c(c1)c1c(n2CC(NC2CCCC2)c2ccncc2)CCN(C)C1 |
155,170,369 | CC(OCc1ccc(CCCOCCOCCCc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)cc1)C(CCC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)CC3 |
170,301,472 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6cc(-c7ccccc7)c7ccccc7c6c5c4)cc3)c3cccc4oc5ccccc5c34)cc2)cc1 |
168,416,310 | [C-]#[N+]c1c(-c2ccc3ccccc3c2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccc3ccccc3c2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1c(-c2cccc3ccccc23)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2cccc3ccccc23)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.[C-]#[N+]c1c(-c2ccccc2)c(C... |
125,545,163 | COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)/C=C/c1ccc(Cl)cc1 |
117,782,092 | CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCC(=O)NCCCC[C@H](NC(=O)COCOCCNC(=O)COCCOCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NCCCC[C@H](N)C=O |
160,503,786 | C#CC#CC#CC#CC#CC#CC#CC#COC(=O)c1cc(NC(=O)c2ccc(N)cc2)cc(NC(=O)c2ccc(N)cc2)c1.Cc1cc(Cc2ccc(NC(=O)c3ccc(N)cc3)c(C)c2)ccc1NC(=O)c1ccc(N)cc1.Cc1ccc(N)cc1NC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(N)ccc3C)cc2)cc1.Nc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(NC(=O)... |
156,335,771 | C=CC(=O)N1CCO[C@H]2CCN(C(=O)N(C)C(C(=O)N[C@H]3Cc4nc(cs4)-c4ccc5c(c4)c(c(-c4cccnc4[C@H](C)OC)n5CC)CC(C)(C)COC(=O)[C@@H]4CCCN(N4)C3=O)C(C)C)C[C@@H]21 |
124,314,545 | Cc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)n1-c1ccc(N2CCOCC2)cc1 |
136,175,257 | Cc1ccc(COc2occc2C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 |
1,970,881 | COc1cc2nc(-c3ccccc3)nc(N3CCSCC3)c2cc1OC |
168,165,058 | CC1CC2(CCCCC2)C1(C)C |
87,463,822 | COc1cc(Cc2csc(N3CCC(S(=O)(=O)c4c(F)c(F)c(F)c(F)c4F)CC3)n2)cc(OC)c1 |
1,777,216 | CN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)NC1=S |
156,032,787 | C=C(ONC)C(C)(C)[C@H]1CCNC1C |
21,731,275 | CC1=C(C)C(F)(F)C1(F)F |
155,678,498 | CCO[Si](CCCOC(C)=O)(OC)OCC |
36,938,574 | O=C(NNC(=O)C1CCCCC1)c1ccccc1CSc1nc2ccccc2o1 |
88,499,916 | CCCN1Cc2nc3c(C=O)cccc3c(N)c2C1=O |
69,996,981 | CC1CCN(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCc4ccccc4)n3)o2)[C@@H](O)C1 |
2,211,360 | CCOc1ccc(CNC(=S)Nc2ccc([C@H](C)CC)cc2)cc1OCC |
125,584,824 | CCCCOc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3cccc(Cl)c3)cc3cc(Cl)ccc32)cc1 |
17,921,352 | O=C1N(CCO)C[N+]([O-])(CCO)C(=O)N1CCO |
57,865,273 | c1ccc(-c2cc3ccccc3cc2-c2ccc3c(ccc4cc(-c5c6ccccc6c(-c6ccccc6-c6cccc7ccccc67)c6ccccc56)ccc43)c2)cc1 |
135,732,108 | Cc1c(C)n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc2[nH]c1=O |
44,438,042 | Cc1cc(-c2ccccc2O)cn2c(CSCCc3ccccc3)cnc12 |
169,973,175 | CCC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1cccs1)c1ccn(C)n1 |
155,442,935 | C1=CCC2Oc3c(-c4ccccc4C4=NC(c5ccccc5)C=C(C5CC=C(C6CC=Cc7c6oc6ccccc76)CC5)N4)cccc3C3(C2=C1)c1ccccc1-c1ccccc13 |
11,544,381 | CCc1cccc(C#CC(=O)N2CCN(c3nccs3)CC2)c1 |
87,592,045 | O=C1C=CCC2=C1NC1=CC=CCC1=C2 |
59,695,895 | C=CC(=O)c1ccc(-c2ccc(C=CC3CCC(CCC)CC3)cc2)cc1 |
117,847,272 | O=C(O)c1ccc(Cl)c2c1-c1ccccc1C2 |
70,149,738 | CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)cnc3OCCOC)n(C)c(=O)c2nn1-c1ccccn1 |
140,528,419 | COC(=O)CCc1cc(Br)c(O)c(Br)c1O |
156,580,632 | CC1=C(Cn2c3cc(=O)ccc-3nc3c(O)cccc32)CCC(C)(C)C1 |
148,960,267 | CCCC[C@](C)(CO)Nc1nc(NCc2ccc(OC)cc2OC)nc2cc(B3OC(C)(C)C(C)(C)O3)cnc12 |
58,038,224 | c1ccc(-n2c(-c3ccc(-c4ccc5cc(-c6ccc7c(c6)c6ccccc6n6c8ccccc8nc76)ccc5c4)cc3)nc3ccccc32)cc1 |
70,135,022 | CCc1cc(C[C@H](N)C(=O)N(CCCCC(=O)NC(C)c2ccccc2)C(C)=O)ccc1NC1(C(=O)C(=O)O)C=CC=CC1C(=O)O |
130,441,030 | CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCN=[N+]=[N-] |
66,622,938 | Cc1cc(OC2CCNCC2)ccc1N(C(=O)c1[nH]cnc1C(N)=O)c1nc2ccccc2[nH]1 |
99,790,886 | CCCNc1nnc(S[C@@H]2CCOC2)s1 |
17,224,488 | CC(C)(C)C(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1 |
67,819,834 | CCCc1nc(C(N)=O)c2n1-c1ccc(F)cc1C(c1ccccc1Br)=NC2 |
130,210,314 | CC(C)c1ccc(-c2cccc3c2CC(=O)N3)cn1 |
135,750,700 | O=C(Oc1cc(-c2nc3ccccc3[nH]2)[nH]n1)C1CCCC1 |
59,988,994 | CSC(=S)c1ccc(N2C[C@H](Cn3ccnn3)OC2=O)cc1F |
160,667,431 | CC#N.CC[C@@H]1CCC(=O)N1.CC[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.O=C=O.O=C=O |
88,031,418 | C.C=C1CCC(S(=O)(=O)O)NC1=O |
58,718,557 | C[C@@H](OC[C@@]1(c2ccccc2)CCC(=S)N1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
125,739,931 | CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(OCC)c(OCc4ccccc4)cc3[N+](=O)[O-])c2=O)=N[C@@H]1c1ccc(OC)cc1 |
54,362,528 | CC[C@@H]1C(=O)N[C@@H]1CC(=O)C(=[N+]=[N-])C(=O)O |
58,001,272 | CN(C)CCCN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C(=O)Nc1ccc(N(C)C)cc1 |
124,972,948 | Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)cn1 |
170,278,751 | CC1C2CO[C@H](O2)C(C)[C@@H]1C |
164,634,537 | CC1(C)CCCc2sc(NC(=O)N[C@H]3CCOC4(CCC4)C3)nc21 |
139,746,481 | Clc1cccc(OCCCCc2ccccc2)c1Cl |
56,899,075 | COC(=O)N1CCN(Cc2cc3n(n2)CCCNC3)CC1 |
42,578,519 | C[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1 |
46,925,557 | CCc1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c1 |
17,504,520 | Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(F)cc2)cc1 |
22,584,285 | O=C(Nc1ccc2c(c1)OCCO2)C(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1 |
18,930,025 | Oc1cccc(OC2CCc3ccccc32)c1 |
118,108,987 | O=C(OC[C@H]1OC(OC2CCCCO2)[C@@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 |
53,214,712 | CS(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1ncc(C=O)cn1 |
25,190,058 | O=C(NCC1(c2ccc(F)cc2)CCCCC1)c1cn(-c2ncccn2)c2cccc(C(F)(F)F)c12 |
125,056,553 | CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(C)n(-c4ncccc4C)c3C)N21 |
100,365,163 | Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)NCCc2ccccc2)c1 |
137,071,036 | CCn1c(SCC(=O)Nc2ccccc2O)nnc1-c1ccccc1O |
1,800,178 | CCCCNC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(C)C |
60,022,094 | O=C[C@@H]1CCCN1N(c1ccccc1)c1ccccc1 |
4,576,482 | C=CCNc1ncnc(N)c1[N+](=O)[O-] |
124,188,605 | C=C1C[C@@H]2CCC34C[C@H]5OC(O3)[C@H]5[C@H]3C[C@@H](O4)[C@H]4O[C@H](CCC4O3)CC(=O)O[C@H]3C(C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H]1C[C@H]2O[C@@]4(CC5O[C@]6(C[C@H](C)C7O[C@H](CC(=O)CCO)[C@H](O)C[C@@H]7O6)C[C@H](C)[C@@H]5O4)C[C@H]2O[C@H]1[C@@H]3C |
90,404,796 | O=C1c2ccccc2C(=O)N1CCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
118,405,147 | CC1(C)c2ccccc2-c2c1ccc1c2oc2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)cccc21 |
87,096,754 | Cc1ccccc1C(C/C=N/O)(c1ccc(Br)cc1)c1cc(Cl)nc(Cl)c1 |
167,621,680 | Cn1cc2cc(C(=O)CC[C@](O)(c3cc4c(c(-c5ccc(F)c(Cl)c5)n3)OC[C@]4(C)C(N)=O)C3CC3)ccc2n1 |
121,360,309 | CO[C@@H]([C@@H]1CCN(C(=O)C[C@@H](OC)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C1)[C@@H](C)C(=O)NCCc1ccccc1 |
59,088,580 | CCCCCc1cc2c(c3c1CCO3)-c1cc(C(=O)O)ccc1C(C)(CC)O2 |
136,629,262 | C#CCC(NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O |
11,561,527 | CCCCCN(C)C/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)c1ccc(O)cc1 |
124,398,488 | COc1ccc(NC(=O)/C(C#N)=C\c2cccc(OCC(=O)Nc3ccc(F)cc3)c2)cc1 |
154,965,097 | COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(NC(=O)CC(C)(C)C(=O)O)cc3F)nc3cc(C)ccn23)C1 |
159,701,110 | O=C1CC(=O)c2ccccc21.O=C1NC(=O)c2ccccc21.[H]/N=C1\C/C(=N\[H])c2ccccc21.[Y].c1ccc2ccccc2c1.c1ccccc1 |
1,261,121 | O=C(O)C[C@@H](NS(=O)(=O)Cc1ccccc1)c1cccc([N+](=O)[O-])c1 |
20,493,032 | CN.CN(C)C.CNC |
1,315,098 | COc1ccc(N(CC(=O)NC2CCCCCC2)S(C)(=O)=O)cc1Cl |
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