CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
21,396,351 | NC(=O)NC1CC/C(=N\OCc2ccccc2)c2sccc21 |
157,971,505 | CC(C)(C)OC(=O)C/N=C/C1=NC=[C+]S1.COC(=O)/C=C/CO[Si](C)(C)C(C)(C)C.COC(=O)[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC(C)(C)C)N[C@H]1c1nccs1 |
58,039,308 | Oc1ccc(Nc2nc(NCc3ccco3)nc(Nc3ccc(O)cc3)n2)cc1 |
43,864,955 | CCc1nc2nc3ccn(-c4ncn[nH]4)c(=O)c3c(-c3ccc(Cl)cc3)n2n1 |
169,007,109 | c1ccc(-c2ccc(N(c3cccc(-c4ccccc4-c4cc5ccccc5c5ccccc45)c3)c3cccc4c3oc3c5ccccc5ccc43)cc2)cc1 |
57,253,191 | CO[C@@]1(Cc2cccc(C(=O)O)c2)C[C@@H](O)c2cc(-c3nc4cc(F)ccc4s3)ccc2O1 |
142,117,191 | CC.CCCC(CC)(CCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1CCc2ccccc2C1N)C(=O)NC(C)(C)C |
164,964,153 | C.C.C.C.C.C.C.C.Cc1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc2c1Nc1cc(-c3ccccn3)cc3c1B2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12.Cc1ccccc1-c1cccc2c1Nc1cc(-c3cnccn3)cc3c1B2c1cccc2c4ccccc4n-3c12.Cc1ccccc1-c1cccc2c1Nc1cc(-c3cnccn3)cc3c1B2c1ccccc1N3c1ccccc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(-c5cnccn5)cc2c43)cc1 |
137,304,419 | O=c1cccc(COc2n/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)[nH]1 |
126,231,131 | CCN1C(=O)/C(=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21 |
153,462,253 | [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4ccccc4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3ccccc3ccc21 |
350,268 | O=P(Nc1ccc(Cl)cc1)(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 |
7,643,142 | CCN(CC)CCCNCC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1 |
2,782,025 | O=C(NCc1cccs1)c1cc(F)c(Cl)nc1Cl |
135,162,536 | CN1C=CC(F)=CC1 |
54,075,980 | Cc1ccccc1NC(=O)Nc1ccc(CO)cc1 |
42,562,677 | CC(C)=NOc1nc(N)nc(NC(C)C)n1 |
67,912,206 | C=CCOC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)C/C(C)=C/C(CC)C(=O)CCC2C)C(OC)CC3C)CCC1NC(C)=O |
169,679,023 | Cc1cccc(-c2cc(-n3c4ccccc4c4c5c(ccc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc(-c3cccc(C)n3)n2)n1 |
16,836,891 | CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2 |
117,732,826 | COC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](OC(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C |
57,088,095 | CCC(N)[Si](OCCOCCOC)(OCCOCCOC)OCCOCCOC |
139,847,463 | CC=C(C(=O)OCC1CC=CCC1)C(C(=O)OCC1CC=CCC1)(C(=O)OCC1CC=CCC1)C(=O)OCC1CC=CCC1 |
88,295,618 | CCCCCCCCCCCCCC(=O)N(C(C)CO)C(C)CO |
129,033,203 | CS(=O)(=O)CCNc1ccc(CNc2nccc(-c3ccc4ncccc4c3)n2)cn1 |
159,864,804 | CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCCc3c-4nc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CC)n3O)cc2)[nH]1)c1ccccc1.CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3c-4nc([C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CC)n3O)cc2)[nH]1)c1ccccc1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCc3... |
69,658,713 | CC(C)CN(CC(C)C)[C@H](CNC(=O)Nc1cccc(-c2nnnn2C)c1)C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1 |
162,497,400 | CN(CC(CSP(=O)(OCCC#N)OCC(C)(C)C(=O)CSC(=O)C(C)(C)C)CN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
45,972,772 | COc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCN(C(=O)NC(C)(C)C)CC3)n12 |
2,306,220 | O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl |
68,457,314 | COC(=O)C1CC1CN1CCC(c2noc3ccsc23)CC1 |
29,568,627 | O=C(Cc1csc(-c2ccccc2)n1)NCC1(c2ccccc2)CC1 |
159,651,314 | CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cccnc2Cl)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2Cl)CC1.CCOC(=O)N1CCCC(N2CCC(c3cccnc3Cl)CC2)CC1.Clc1ncccc1Br.Clc1ncccc1C1CCCCC1 |
121,405,910 | COc1cc(/C=C/C(=O)CCCCc2ccccc2)cc(C)c1O |
127,024,813 | CC(C)c1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1O |
58,646,487 | C[C@@H](O)[C@@H](C)Oc1nc(Nc2cc(CO)c(S(N)(=O)=O)c(CO)c2)ncc1Br |
165,170,064 | Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1ccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1 |
68,750,687 | NC(=O)C1=CC=C2C(=Nc3c(C(N)=O)cccc32)C1 |
49,815,892 | Cc1ccc(F)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 |
158,170,768 | COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(-c5c(C)cc(C6=CCOC6)cc5C)ccc(F)c43)ccc21.Cc1cc(-c2ccoc2)cc(C)c1Br.Cc1cc(C2=CCOC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O.Cc1cc(C2=CCOC2)cc(C)c1Br.Cc1cc(I)cc(C)c1Br.OB(O)c1ccoc1 |
153,205,476 | C[C@@H](CC(=O)c1ccc(/C=C/C(c2cc(Br)cc(Br)c2)C(F)(F)F)cc1C(F)(F)F)CS(=O)(=O)CC(F)(F)F |
90,284,894 | Cc1ccc(CN(C)C)c(CN(C)C)c1O |
132,011,498 | CC(C)N1CCC(NC(=O)c2ccc(N=C(N)N)cc2)CC1 |
143,333,482 | C=C1CSc2ccccc2C1.CC |
170,021,431 | C1=CCCC(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc(C5=c6c(oc7cc(N(c8ccccc8)c8cccc(-c9ccccc9)c8)ccc67)=CCC5)cc4)n3)c2)=C1 |
124,102,944 | CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(=O)N(C)Cc3ccco3)cc2)cc1 |
90,791,868 | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1ccccc1F)c1ccnc2ccccc12 |
124,492,197 | CCOC(=O)[C@@H](N)C(C)(C)N1CCCCC1 |
154,927,313 | C=CC(=O)N1CCN(c2nc(OCCCN3CC4OC[C@H]43)nc3c2CCN(c2cc(O)cc4c(C)cccc24)C3)CC1 |
140,678,474 | CC(C)(C)Nc1nc(N2CC[C@@H](CC(N)=O)C2)c2nn(Cc3ccccc3Cl)nc2n1 |
164,942,108 | C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CO)c3ccccc3)C4(C)C)c2)cc1 |
59,149,546 | CC(C)(C)OC(=O)N1C(C)(C)OC[C@]1(C)c1ncc(-c2ccc(OCCOCCc3ccccc3)c(C(F)(F)F)c2)s1 |
60,521,105 | CCN(CCCNc1ncnc2c1oc1ccccc12)S(C)(=O)=O |
59,092,347 | CC(C)(C)c1ccc(CN2CCN(C(=O)COc3ccc(/C=N/NC(=O)c4ccc(O)c(Cl)c4)c4ccccc34)CC2)cc1 |
142,560,868 | C/C(=N\C(C)c1ccccc1)c1ccc(-c2ccccc2)c(C)c1C |
45,280,298 | Cc1cc(S(C)(=O)=O)c(F)cc1-c1nncc2cc(Nc3ccc(F)cc3)ccc12 |
161,891,285 | C/C=C(\C#N)C(=O)C(C)C.C/C=C/C(=O)C(C)C.C/C=C/S(=O)(=O)C(C)C.C=CC(=O)C(C)C.C=CS(=O)(=O)C(C)C.CC#CC(C)=O.CC(C)=CS(=O)(=O)C(C)C.CC(C)C(=O)/C=C/CN(C)C.CC(C)C(=O)C(C)C.CC(C)C(=O)C(C)Cl.CCC(=O)C(C)C.CCC(=O)C(C)C.CCCOC(=O)C(C)C.CCCOC(=O)C(C)C |
164,619,951 | COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccccc1Cl |
66,803,112 | CN(c1ccccc1)c1nc(N)nc(-c2noc(N3CC[C@H](Oc4ccccc4)C3)n2)n1 |
19,839,386 | CCOC(=O)c1c(C)nn(-c2cccc(C)n2)c1Cl |
130,332,346 | CC(C)(C)c1ccc(CC[C@@H](O)C(=O)OCc2ccccc2)cc1 |
122,519,765 | COCN(CCO)c1nc(-c2ccccc2)nc(N(COC)COC)n1 |
1,266,720 | CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1ccc(Cl)cc1 |
139,529,350 | c1cc(Nc2ncc3cc(C4CCOC4)nc(N4C5CCC4CC5)c3n2)ncc1CN1CCNCC1 |
53,251,129 | COc1ccc(-n2c(-c3cn(C)nn3)nc3cc(C(F)(F)F)ccc32)nn1 |
18,374,842 | C[S+]([O-])c1ncc2ccc(=O)n(C3CCN(C(=O)O)CC3)c2n1 |
118,653,335 | C=C(C)COC[C@@H]1[C@@H](Cc2ccccc2)COC[C@H](NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)O[C@H]1C |
46,037,842 | O=C(CCc1ccccc1)NC1CCN(c2ccccc2C(=O)NCc2ccccc2F)CC1 |
118,055,894 | C[C@H](C(=O)Nc1ccc2c(c1)C(S(=O)(=O)c1cccc(Cl)c1)C[C@H](CO)C2)C1CCC(C)(C)CC1 |
143,133,133 | C=Cc1ccccc1C(C)(C)C.CC.CF.Cc1ccc2nc(-c3cc(C(F)F)cc(C(C)(F)F)c3)ccc2c1 |
57,397,013 | NC1CCC(NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)CC1 |
170,046,581 | CC(C)[C@@H](C)N(c1ccccc1)c1ccccc1 |
157,318,143 | Cc1cc2c(cc1-n1ccc[n+]1C)sc1c3ccccc3sc21.Cc1cc2c(cc1C1N=CN(C)N1C)oc1oc3ccccc3c12.Cc1ccc2c(oc3c4ccccc4oc23)c1N1C=CN(C)N1C.Cc1ccc2c(oc3oc4ccccc4c32)c1C1N=CN(C)N1C |
142,673,733 | COC(=O)C1=C(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)N(C)N(C)C1Cl |
167,370,602 | CC(C)n1cnc(C2(C(=O)O)CC2)c1 |
42,586,949 | COC(=O)c1ccccc1SCc1cc(Cl)cc2c1OCOC2 |
154,369,230 | CCCCCCN(CCC)C(=O)c1cccc(C(N)=O)c1 |
167,095,220 | CCc1nc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)c(C)c(C)c1O |
159,677,572 | Brc1c2ccccc2c(-c2ccccc2)c2ccccc12.Ic1c2ccccc2c(-c2ccccc2)c2ccccc12 |
59,920,134 | CC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(NC(=O)c3ccc(Cl)nc3Cl)cc2)C(=O)O)CC[C@@]1(C)C(=O)O |
164,749,009 | CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(CC(C)C)cccc3c12)C41CCCC1 |
21,129,668 | CCCC(C)NN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1)[C@@H](Cc1ccccc1)C(=O)O |
69,682,270 | COc1ccc2ncc(F)c([C@@H](O)CCC3(C(=O)O)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1 |
57,410,546 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(NC(=O)C5CCC5)[nH]4)cc3)cc2)[nH]1)C(C)C |
143,946,151 | CCN(C[C@@H]1CC(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C[C@@H]1O)S(C)(=O)=O |
100,115,047 | COc1cccc(-c2noc(CNS(=O)(=O)c3cc(C(C)C)c(OC)cc3C)n2)c1 |
132,141,133 | Cn1c(SCCCN2CC[C@@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cnccn1 |
121,376,747 | CC[C@@](CCOC(=O)c1ccc([N+](=O)[O-])cc1)(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F |
136,334,735 | CCCCC/[N+]([O-])=N/O |
164,058,496 | C=C([CH][C@@H](CC(C)=O)NC)CN.[U] |
69,238,080 | CC(=O)N1CCN(CC(=O)N(CC(C)C)C2CCN(CC[C@@H](c3cccc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1 |
161,394,882 | CC.CC.[CH2-]C.[CH2-]CC.[U+2].c1ccccc1 |
62,705,793 | Ic1ccccc1P(C1CCCCC1)C1CCCCC1 |
142,207,815 | CCC1=NC=CCC1C |
164,842,405 | Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c2B(c2ccc4c(c21)C(C)(C)c1ccccc1-4)c1cccc2c1N3C1(C)CCCCC21C |
71,031,658 | CO[C@]1(C)O[C@](C)(C(C)=O)O[C@]1(O)CCC(C)=O |
20,355,915 | O=C(NC(O)C(Cl)(Cl)CCl)c1ccccc1Cl |
69,922,243 | CC[C@H](C(=O)NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1ccccc1 |
87,674,054 | CCOP(=O)(O)c1cccc(C)c1C |
66,611,740 | COC(=O)c1cc(Br)c(C(Br)Br)cc1OC(C)=O |
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