CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
24,978,635 | COc1cc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)ccc1OCc1ccccc1Cl |
144,353,960 | COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)OC(c2ccncc2)c2c-3[nH]c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(C)C |
157,473,314 | C.C[C@@]1(c2ccc(F)cc2)N=C(c2nccs2)NC(CN2CC(F)(F)C[C@H]2C(=O)O)=C1C#N |
90,007,378 | Cc1cccc(OCCCC(=O)N2C[C@@H]3C[C@@H]3c3c(-c4cnn(Cc5cccc(C(=O)N6CCC(O)CC6)c5)c4)cccc32)c1C |
125,174,803 | COc1nc(C)cc(C)c1CNc1cc([C@@H]2CCOC2)nc(N)n1 |
129,160,782 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CC |
75,525,651 | COC(=O)C=C1CC(OC(C)(C)C)C1 |
16,345,132 | O=C(CCc1ccco1)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1 |
90,150,478 | NCCCCSOS(=O)(=O)O |
20,672,344 | N#Cc1ccccc1CCCC1CCN(C[C@H]2CN([C@H](CC3CCC3)C(=O)O)C[C@@H]2c2cccc(F)c2)CC1 |
159,895,094 | CC1(C)OB(c2cc(Cl)ccc2F)OC1(C)C.CC1(C)OB(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.Fc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.Fc1ccc(Cl)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.I[IH]I |
168,771,087 | [C-]#[N+]c1c(NCCc2cccc(COC)n2)nc2c(CC3CC3)c(C)nn2c1N |
95,215,299 | Cc1cc(CC(=O)N[C@H](C)c2nc(CC(C)C)no2)on1 |
16,051,503 | COc1cc(NC(C)C)cc(OC)c1OCc1ccccc1 |
69,658,833 | CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C(/SC)C(=O)N(C)C)C[C@H]2C[C@H]1O |
17,371,823 | CCc1cc(C(=O)OC)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)s1 |
69,840,810 | COc1ccc(Br)c(CC2CCN(CC3CC(=O)N(C4CCCCC4)C(=O)N3)CC2)c1 |
164,882,178 | CC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@](C)(n2ccc(=S)[nH]c2=O)[C@H](O)[C@@H]1O |
20,895,278 | COc1ccccc1-c1cc2nc(C)cc(N3CCN(C/C=C/c4ccccc4)CC3)n2n1 |
153,654,390 | O=C(O)c1ccc(CNC(=O)c2nc3ccccc3n([C@H]3CC4=CCC(C3)N4C3CCCCCCC3)c2=O)nc1 |
139,917,435 | COc1ccccc1CN1CCN(c2ccc3c(c2)OCCO3)C2(C1)OC(=O)C(=O)O2 |
88,567,518 | [C-]#[N+]c1ccc(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2OC)c(F)c1 |
112,726,348 | COc1cc(CNCc2sccc2C)cc(OC)c1 |
16,231,974 | COc1cccc(N2CCN(CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)c1 |
3,662,930 | COc1ccccc1CNC(=O)Cn1nc(C(F)(F)F)cc1C |
88,740,263 | CCCCC[C@H](/C=C/I)O[Si](C)(C)C |
159,256,001 | COCCOC.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4] |
169,672,153 | CC(=O)N1CCC(c2cnc(N3C4CCC3CN(C)C4)nc2)CC1 |
155,678,565 | CCCOc1ccnc(Cc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)OC)C4)c(C)n3)nnn2C)n1 |
86,332,162 | CCOC(=O)[C@@](C)(N)[C@H]1CCc2cc(OC)ccc2C1 |
156,221,597 | COc1nn(C(CC(C)C)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O |
59,126,868 | CCCN1CCCc2cc(/N=N/c3nnc(C(=O)OC(C)CC)s3)c(NS(=O)(=O)CC(F)(F)F)cc21 |
117,638,720 | CO[C@H]1OC(COCc2ccccc2)[C@@H](O[C@H]2OC(COCc3ccccc3)[C@@H](C)[C@H](C)C2C)[C@H](C)C1C |
88,716,209 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12.CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
170,080,611 | CCCCCCC1C(=O)CCC1SC |
170,664,650 | [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc(C#N)c4)cc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)c(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c1 |
69,506,405 | CCCCCc1cccc2[nH]ccc12 |
97,134,539 | O=C(Cc1ccsc1)N1CCC[C@@H](c2nccn2Cc2ccccn2)C1 |
95,772,854 | COCCCOc1cc(CN[C@@H](C)c2nc3ccccc3n2C)ccc1OC |
12,752,421 | N#Cc1cc(NC(=O)c2nn[nH]n2)cc(NC(=O)c2nn[nH]n2)c1 |
7,199,022 | CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCC[C@H](C)C2)cc1OC |
118,858,949 | CCCc1ccc(-c2ccc(CCc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2F)cc1 |
59,949,345 | Cc1ccccc1-c1cc(COC(CCC2CCCCC2)c2cccc(Cl)c2)ccc1C(=O)O |
143,064,194 | C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C(C)(C)C |
121,483,909 | C[C@H]1Cn2ncc(N3C(=O)OC[C@H]3c3ccccc3)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1 |
141,366,702 | Fc1c(Cl)cc(C2(C(F)(F)F)CC=NO2)c(F)c1Cl |
29,198,418 | Cn1cc(C(=O)NCc2ccc3c(c2)OCO3)c2ccccc21 |
71,228,608 | CNC(=O)C1CCC(N(CC2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1C(=O)O |
141,565,731 | CC/C(=C(\c1ccc(OCNC)cc1)c1cccc(/C=N/O)c1)c1ccccc1 |
25,515,753 | Cc1ccc(NC(=O)Cn2c(=O)cc(C)c3cnn(C(C)C)c32)cc1S(=O)(=O)N1CCCCCC1 |
161,339,206 | CCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2] |
143,446,404 | CNC(C)c1ccccc1.O=Cc1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2 |
132,500,039 | CC(C)[C@@H](CCc1nc(CO[Si](C)(C)C(C)(C)C)cs1)N(C)C(=O)OC(C)(C)C |
131,815,128 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCC(C)CC |
142,560,305 | C=C(C)C(C)(CC)C(=O)C1CCCCC1 |
20,760,282 | Cc1ccc2c(n1)N(C)c1ccccc1C2 |
134,305,971 | CCN1CCCC1N(C)C(=O)Cl |
88,553,593 | CC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(F)[C@H]1C |
22,619,485 | Oc1ccc(OCCl)cc1 |
140,935,176 | C=CCCC1=CC(C2(C3C=CC=C3)CCCc3ccccc32)c2ccccc21 |
163,736,802 | CON(C)C(=O)c1ccc([C@@H]2CCCC(NC(C)c3cccc4ccccc34)C2)cc1 |
20,313,096 | CCCC1(CC(=O)OCC)SCCCS1 |
69,505,774 | COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)[C@@H](O)CC(C)C)C2CC2)C(C)C)ccc1C.O=C(O)C1Cc2ccccc2C1 |
71,159,484 | CN1C=c2ccc(O[C@H]3CCOC3)cc2=NC1NC1CCC(O)CC1 |
100,049,549 | C[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1cn2ncsc2n1 |
154,396,908 | Cc1cc(NC2=NCCO2)c2c(c1)OCO2 |
58,066,277 | COCc1cc(-c2nc(-c3cccc(CC(=O)NCC(=O)OC)c3)no2)ccc1-c1ccccc1C |
170,777,956 | Cc1ccc(S(=O)(=O)OCC2CC(n3cc(-c4ncccn4)c(C4CC4)n3)C2)cc1 |
132,197,529 | CCCNC(=N\C)/C(=C\N)C(=O)Nc1ccc(C)cc1 |
2,352,036 | O=C(COC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1 |
170,441,796 | Cc1c(Cl)ccc2[nH]c(C3C4C5C4C5N3C(=O)c3ccccc3-n3nccn3)nc12 |
68,905,702 | CN1CCCC1COc1ccc2cc(-c3n[nH]c4ccc(C(=O)O)cc34)ccc2c1 |
140,373,011 | C=C(C)C(=O)OC(CC)c1cc(C(C)(C)CO)ccc1-n1nc2ccc(Cl)cc2n1 |
58,491,349 | O=S(=O)(NS(=O)(=O)C(F)(F)F)c1cccnc1 |
155,130,145 | Cc1ccccc1Cc1ccc(C2=CCC(F)(F)CC2)s1 |
167,148,375 | FC1=CCC(SC2CCCCC2)C=C1 |
99,782,305 | COCC(=O)Nc1cc(C(F)(F)F)ccn1 |
13,844,689 | N#Cc1cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)cnc1Sc1ccc([N+](=O)[O-])cc1 |
57,493,933 | COc1ccc(CNc2cnc3cc(-c4cc(-n5ccc(=O)[nH]c5=O)cc(C(C)(C)C)c4OC)ccc3n2)cc1 |
23,394,429 | NC(N)=NCCCC1NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)c2ccccc2)COCCCC(C(=O)Nc2cccc3ccccc23)NC1=O |
64,448,974 | CC(C)CCn1ccc(CN)n1 |
53,216,338 | N#CCCc1ccc(B(O)O)cc1 |
141,676,424 | C=C=C(C)C[C@H](CC[C@@H]1O[C@@H](CC(C(O)C[C@H]2O[C@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4O[C@@H](CCOC(=O)C(C)(C)C)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)S(=O)(=O)c2ccccc2)CC1=C)O[Si](CC)(CC)CC |
19,376,457 | COC(=O)CCc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1 |
118,504,320 | CCCNc1nn(C)cc1-c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1 |
4,522,848 | O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2[nH]c1=O |
3,845,086 | CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2cc(C)c(C)cc21 |
156,182,125 | COC(=O)[C@H](Cc1ccc(Oc2ncnc3c2c(C#N)cn3COCCS(C)(C)C)c(F)c1)NC(=O)OC(C)(C)C |
132,031,046 | CC1C(c2ccc(C(=O)O)cc2)=CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(NC(=O)N3CCCN(CCO)CC3)CC[C@]21C |
88,381,935 | C=CCc1ccccc1O/C=C/C |
170,592,789 | CN(C)CCN.COc1nccc2c(Nc3ccccc3)ccnc12.CS |
158,869,741 | CCCCNC(=O)NN(C)C.CN(C)NC(=O)NCCCCCCCCCCCCNC(=O)NN(C)C.CN(C)NC(=O)NCCCCCCCN(C(=O)NCCCCCCNC(=O)NN(C)C)C(=O)NC(=O)NN(C)C.CN(C)NC(=O)NCCCCCCNC(=O)NN(C)C.CN(C)NC(=O)Nc1ccc2ccccc2c1.CN(C)NC(=O)Nc1cccc(NC(=O)NN(C)C)c1.CN(C)NC(=O)Nc1ccccc1.COC(=O)CN(CC(=O)OC)NC(N)=O |
156,557,069 | CN(c1ccccc1)c1nc2nncn2c2cc(C#N)ccc12 |
166,729,728 | CC(=S)CCCCCN |
148,727,233 | CCN1CCC(=O)NCCCCCOc2ccccc2Nc2cc(ncn2)Cc2cccc(c2)C1 |
135,595,528 | Oc1ccc(Br)cc1/C=N/C1CCC(O)CC1 |
66,790,477 | CC1(OC(=O)N2CC[C@H](Oc3cc(N4CCc5nc(C(=O)O)ccc54)ncn3)[C@H](F)C2)CC1 |
155,452,026 | CNS(=O)(=O)c1cc(C=O)c(NCc2ccco2)cc1Cl |
46,975,746 | CN1CCCc2ccc(NC(=O)CCCN3C(=O)NC4(CCCC4)C3=O)cc21 |
75,496,826 | CCn1ccnc1CS(=O)(=O)CCc1csc(C)n1 |
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