CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,744,798 | NC(=O)c1ccccc1OCCNC/C=C/c1ccccc1 |
88,964,581 | Nc1ccc(C(=O)N2CCC3(CC2)CN/C(=C\C(=O)c2nc(Cl)c(N)nc2N)N3)cc1 |
70,417,777 | CC[C@@]1(C(C)C(=O)NCCO)CCCN2CCc3c([nH]c4ccccc34)[C@@H]21 |
158,333,495 | CCCCC(CC)Cn1c2ccc(/C(C)=N\OC(C)=O)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21 |
124,879,099 | COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)c(OC)c1OC |
389,321 | CS(=O)(=O)N1CC(CCl)c2ccc(NO)cc21 |
129,607,040 | COC[C@]12CC[C@@H](OC)[C@]34[C@H]5C[C@@]6(O)[C@H](OC)[C@@H](O)[C@](O)([C@@H]5[C@@H]6OC(=O)c5ccccc5)[C@H]([C@@H](OC)[C@@H]13)[C@H]4N(C)C2 |
168,219,658 | Cc1nc2ncc(-c3ccn4nc(NC5CN(C)C5)ncc34)cc2n1CC(F)F |
21,263,051 | COc1cc2c(CCNC=O)c(-c3ccc(C)cc3)[nH]c2cc1Br |
46,220,731 | N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1 |
143,135,840 | C=C/C=C(\C=C/C)c1cc(/C(Nc2ccccc2)=C(/C)C=C)c(=O)[nH]n1 |
130,356,696 | CC1CN=C(C(=O)NC2CCCCC2)S1 |
27,823,244 | COc1ccc([C@H](CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1 |
44,446,845 | COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCC(c2ccccc2)C1 |
91,479,088 | CCO[Si](CCCOCC(O)CNc1ccc(/N=N/c2ccccc2Cl)cc1)(OCC)OCC |
145,005,967 | C=O.CN.Cc1ccc(C(C)(C)C)s1.O=C(CCc1ccc(-c2ncc(C3=CCC(C4CCCCC4)CC3)cn2)cc1)NCC1CCNC1 |
5,514,020 | COc1cc(/C=N\n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc(OC)c1OC(C)=O |
59,008,089 | CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc4ncccc4c3)[nH]c2c1 |
166,061,903 | CCOC(=O)CC(c1ccc(OC)c(CO)c1)c1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C |
97,182,693 | CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N1c3c(cc(CC)cc32)C(C)=CC1(C)C |
156,935,064 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)C |
117,669,738 | CC(O)[C@H](O)N1C[C@@H]2C(CN(C)c3ncnc4c3CCN4)[C@@H]2C1 |
170,933,287 | Cc1cc2c([c-]c1Oc1[c-]c(C3=N[C@H](C(C)C)CO3)cc(-c3ccccc3)c1)-n1c3ncccc3c3cccc(c31)C2(C)C.[Pt+2] |
88,408,949 | CC(=O)SCC(C)C(=O)N[C@H](C(=O)O)[C@H](C)O |
66,692,516 | CCC1CNCC[C@@]1(CCOc1cnc([C@@H]2NCC(NC(=O)OC(C)(C)C)[C@@H]2c2cc(C)c(F)cc2F)nc1)c1cnno1 |
117,711,438 | COc1cccn2c(C(C)(C)NC(=O)C3[C@H]4CNC[C@@H]34)ncc12 |
41,032,028 | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]3C[C@@H]3c3ccccc3)[C@H]2SC1 |
67,608,999 | Cc1nc2sc3c(c2c(I)c1[C@@H](OC(C)(C)C)C(=O)O)CCCC3 |
8,892,430 | O=C(C[C@H]1Oc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2 |
145,443,191 | CCC.COc1ccc2nn(CC(=O)[C@H]3CCC4C5CCC6CC(C)CCC6(C)C5CCC43C)nc2c1 |
166,048,014 | CC(C)CCC(C)(C)CCOCCCCCC(=O)C(C)C |
68,480,796 | CN1CCCC1C(COC(=O)/C=C/C(=O)OCC(C1CCCN1C)C(C)(c1ccccc1)c1ccc(Cl)cc1)C(C)(c1ccccc1)c1ccc(Cl)cc1 |
26,456,128 | CCOC(=O)c1sc2nc(C)nc(-n3nnc4ccccc43)c2c1C |
141,725,247 | CN1OC(C(=O)NCC(F)F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3 |
162,719,738 | N#CC[C@H]1CN(c2nc(OCC3(CN4CCCC4)CC3)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1 |
57,827,858 | Cc1scc2c1OCCO2.[Y].[Y] |
70,280,974 | CCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccn3)c(NC(=O)CC)c12 |
92,919,515 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1ccc(OCC)cc1 |
88,114,912 | [H]/N=C(\N)C1=Cc2ccc(-c3ccoc3C(=O)O)cc2OC1 |
70,092,231 | CC(C#N)(COCc1ccccc1)NC(=O)C(COC(=O)NCc1ccccc1)C1CC1 |
169,793,257 | Oc1cccc(-c2ccccc2)c1O.c1ccc(-c2ccccc2)cc1 |
71,369,084 | Cc1ccc(NC2=Nc3ccccc3N=C(Nc3ccccc3)S2)cc1 |
170,335,603 | CSc1cc(Cl)nc2c(C)coc12 |
153,436,950 | CC(C)CCOCCOCCOCCOCCOCCOCCOC(C)(C)C |
69,659,229 | O=C(Cc1cncc(Br)c1)Nc1ccc(-c2[nH]ncc2-c2nc3cc(-c4ccccc4)ccc3o2)cc1 |
88,499,905 | CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOc1cc(OP(=S)(OC)OC)nc(CC)n1 |
139,568,534 | CC(C)(C)OC(=O)NCc1ccccc1NC(=O)c1ccc2ccccc2n1 |
85,472,372 | O=C(Nc1ccc(F)c(Cl)c1)c1cc(S(=O)(=O)N2CCC(O)CC2)c2nc[nH]c2c1 |
168,277,794 | COc1ccc(Cn2c(C(=O)N3CCN(c4ncccn4)CC3)cc3ccccc32)cc1 |
137,402,864 | [H]/N=C/c1ccc(-n2c(=O)[nH]c3ncc(-c4ccc(OC)c(OC)c4)nc32)cc1N |
125,027,672 | CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C |
140,185,563 | CCCCCCC=CCOc1cccc(CNC(=O)c2cc(C)nn2C)c1 |
161,678,653 | NCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1.O=C(NCCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1)N1Cc2ccncc2C1.c1cc2c(cn1)CNC2 |
167,127,573 | c1ccc(-c2cccc(N(c3cccc4c3oc3cc5oc(-c6ccccc6)nc5cc34)c3cccc4c3c3ccccc3n4-c3ccccc3)c2)cc1 |
94,091,386 | O=C1C[C@H](C(=O)N2CCC[C@@H]2c2cccs2)CN1CC1CC1 |
159,344,616 | CCN1[C@@H](C(=O)NC23CCC(C(=O)CCCCn4cnc(CNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)c4)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2 |
168,214,159 | Fc1cc(-c2cnc3[nH]cc(-c4cnc5nccn5c4)c3c2)cc(N2CCNCC2)c1F |
69,735,545 | CC(C)SCc1c(O[C@H](Cn2ccnc2)c2ccccc2)ccc2c1CCCC2=O |
161,314,107 | C1=CCC=C1.C1=CCC=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=CC1.C1=NCN=C1.C1CC2(C1)COC2.C1CC2(CN1)COC2.C1CCC1.C1CCC1.C1CCNC1.C1CCOC1.C1CCSC1.C1COCCN1.O=c1cccc[nH]1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccccc1.c1ccncc1.c1cn[nH]n1.c1nc[nH]n1 |
44,361,753 | C[C@H](CS[C@@H](CCc1ccccc1C=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O |
156,835,577 | O=C(CNC(=O)OCc1ccccc1)OC1COC1.[H][H] |
170,613,344 | CC(C)(C)CC(=O)N1CCC(O)C1.CC1=C(c2cnc(CNC=O)cn2)SCN1.NN |
622,513 | CCOc1cccc2c1C(=O)c1c(OCC)cccc1C2=O |
698,508 | O=C1N(O)[C@@]2(C=CCCC2)C(=NO)C12CCCCC2 |
100,421,240 | COc1ccc(C(=O)Nc2cccc(F)c2)cc1COCc1ccccc1 |
7,227,296 | COc1ccc(OCC(=O)NN=C(C)CC(=O)Nc2ccccc2Cl)cc1 |
28,458,014 | COc1ccc(OC)c([C@@H]2S[C@@H](C)C(=O)N2c2ncc(C)s2)c1 |
122,507,796 | CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cnc(OC)c(C(=O)O)c1 |
58,591,453 | CC(C)(C)c1cc(I)cc(C2(N)CCCCC2)c1 |
89,596,861 | O=C(Cc1cc2ccccc2s1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cc4ccccc4s3)s2)s1 |
70,906,593 | CS(=O)(=O)CCNc1cc(C(=O)NC2CC3CCCN(c4ccc(C(=O)NC5CCCC5)cn4)C3C2)ccc1C(N)=O |
24,216,512 | Cc1c(C(=O)O)c(-c2ccc(Cl)cc2)nc2cc3c(cc12)OCO3 |
154,340,846 | O=C(NNC(=O)c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])o1 |
143,272,657 | NNC(NN)c1ccc2c(c1)CCC2NC(=O)c1cc(C(=O)NCc2ccc3cc(C(F)(F)F)oc3c2)ncn1 |
170,378,345 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5cc(-c6ccccc6)c6c(c5)sc5ccccc56)cccc34)n2)cc1 |
153,494,193 | CC/C(=C(\C1CCC(O)CC1)C1CCC(C2CNN(CCCN3CCN(C4CCC5C(=O)N(C6CCC(=O)NC6=O)C(=O)C5C4)CC3)C2)CC1)C1CCCCC1 |
118,636,785 | CC#CC1=Cc2nc1cc1nc(c(C)c3cc(C)c(cc4[nH]c(cc4C)c2C)[nH]3)C=C1C#CC |
158,430,257 | CC(=O)/C=C\C(C)=O.CC(=O)CCC(C)=O.NCC(=O)ON |
94,424,832 | COc1cc([C@H](C)Nc2ncccn2)cc(OC)c1OC |
123,485,150 | C1CCC(CN[SiH](NCC2CCCCC2)NCC2CCCCC2)CC1 |
69,375,318 | COC(=O)c1nc(N)c(S)cc1Br |
118,865,396 | CCCCCCCCCCC(c1ccc(Cl)cc1)C(P)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
87,776,258 | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](O)C4(c5cccc(C(C)C)c5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
74,766,913 | COc1ccc(C(NC(=O)c2cccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)cc1 |
146,442,415 | CC(COc1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(C)(C)F)c(F)c1)N1CC(CF)C1 |
155,072,496 | CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CO |
129,412,011 | Cc1ccccc1C[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O |
124,330,311 | COc1ccc(C[C@H]2SC(=S)N(CC(C)C)C2=O)cc1C |
141,283,499 | Fn1ncc2ncc3ccccc3c21 |
54,017,613 | CC(Oc1ccc(COc2ccc(Cl)cc2)cc1)C(=O)OCCOc1cc(Cl)c(Br)cc1Cl |
58,470,649 | Cc1nc2cc(N(C)c3ccccc3)ccc2s1 |
20,605,177 | CC(C)(Oc1cccc(CN(CC2CC2)c2nc3ccccc3o2)c1)C(=O)O |
75,368,927 | CN(CCC(F)(F)F)Cc1nn(-c2ccc(F)cc2)c2c1CCC2 |
1,217,710 | CCc1cccc(CC)c1NC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 |
100,414,824 | CC(C)c1ccccc1O[C@@H](C)C(=O)NCC1=CCCCC1 |
97,816,514 | COC1(CN[C@@H]2C[C@@H](C)CN(Cc3ccccc3)C2)CCOCC1 |
90,661,623 | N#C[BH2-][n+]1ccc(C(=O)NNCc2cccc(C(F)(F)F)c2)cc1 |
40,432,662 | O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@+]([O-])C2)c1ccccc1[N+](=O)[O-] |
72,290,649 | CCCN(C(=O)Nc1ccc(F)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1 |
18,604,705 | CN[C@H]1C[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C[C@@H]1O |
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