MorganBERT
Collection
6 items • Updated
CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
145,574,809 | NCC(/C=C(\N)C(F)(F)F)=N\c1cccc(Cl)c1Cl |
153,423,035 | [C-]#[N+]c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc([N+]#[C-])c5)ccc43)cc2C#N)c1 |
22,920,124 | CCCCCCCCCCCC(C)(c1ccc(Cc2ccc(N)cc2C)cc1)c1ccc(Cc2ccc(N)cc2C)cc1 |
95,804,436 | CC(C)N1CCC[C@@H](Cc2cccc(Br)n2)CC1 |
100,461,582 | CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 |
94,166,237 | CC(C)COc1ccccc1NC(=O)N[C@@H](C)Cn1ccnc1 |
66,882,236 | Cc1noc(-c2ccc(C)c(NCC(=O)N(CCNC(C)C)CC(=O)N(C)N3Cc4ccc(F)cc4C3)c2)n1 |
93,070,972 | CC[C@@H](C)NC(=O)c1ccc(-c2ccc(F)cc2)nc1 |
169,231,777 | COc1cc2ncnc(-c3cn(C4CCCCO4)nc3-c3ccccc3)c2cc1OC(=O)N1CCN(C)C[C@@H]1C |
20,898,448 | COc1ccccc1-c1nc2c3c(C)c(C)n(-c4ccc(C)c(C)c4)c3ncn2n1 |
167,347,992 | c1ccc(-c2ccc(C3=NC(c4ccc5c(oc6ccc7ccccc7c65)c4-n4c5cc6ccccc6cc5c5cc6ccccc6cc54)NC(c4ccc5c6ccccc6n(-c6ccccc6)c5c4)N3)cc2)cc1 |
59,779,717 | CCC(C)(C)C(=O)OCC1CCCO1 |
156,985,698 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
67,894,425 | NC1C=C(Cc2ccccc2)C=CC1(C=NN(c1ccccc1)c1ccccc1)Cc1ccccc1 |
69,008,837 | O=C(O)c1cc(-c2csc(Cl)c2)on1 |
1,982,308 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccco3)c(=O)n2[C@H]1c1ccccc1F |
66,676,713 | CCS(=O)(=O)N1CCN(Cc2ccc(F)c(NC(=O)Nc3ccc(C)nc3)c2)C[C@@H]1COC |
20,533,923 | CCc1cc2c(CC(=O)O)cccc2c(-c2ccc([N+](=O)[O-])cc2)n1 |
54,581,890 | C[C@H]1[C@@H](OC(=O)CCNCCCCNc2ccnc3cc(Cl)ccc23)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 |
163,465,193 | COc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1C.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1 |
146,337,110 | CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nn(C)c2ccccc12 |
117,844,924 | Cc1ccc(S(=O)(=O)c2ncc([N+](=O)[O-])[nH]2)cc1 |
129,334,216 | Cc1nc(C)c(CNC[C@H]2CCc3nccn3C2)s1 |
10,277,646 | COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OCCN(C(C)C)C(C)C |
18,548,765 | CC1(C)OC(=O)C=C(c2cccc(-c3cnc(C(=O)O)s3)c2)O1 |
59,699,332 | CCCCc1ccc(Oc2cccc(-c3nc4c(OCCN5CCCC5)cc(OCCN5CCCC5)cc4n3CCCC)c2)cc1 |
166,778,473 | COOP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1OC)O[C@@H]1C[C@@H](COP(O)(O)=S)O[C@H]1n1cnc2c(N)ncnc21 |
54,166,318 | COc1ccc(CN2CCN(C(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)CC2)c(OC)c1OC |
60,027,535 | Nc1ncc(-c2cccc3ccccc23)o1 |
97,464,326 | CNC(=O)c1ccc(/C=C\C(=O)N[C@](C)(C(=O)OC)c2ccccc2)cc1 |
67,049,772 | CC(=O)c1ccc(C(C)C2CCNCC2)cc1 |
22,708,577 | Cc1ccc(C)c(C(c2ccc(O)cc2)c2c(C)ccc(C)c2O)c1O |
9,107,121 | Nc1cc(C(=O)OCC(=O)c2ccc[nH]2)ccc1Cl |
22,820,052 | CC1(C)[C@H](C(=O)O)[C@@H]1CC(Cl)C(F)(F)F |
156,745,461 | C=C1NC(C)=Nc2c1cc(N1CCCCC1)c1c2CCC1 |
8,893,534 | CCCOc1ccccc1N1C(=O)C[C@@H](Nc2cccc(NC(C)=O)c2)C1=O |
161,299,611 | C[Si](C)(C)CCOCn1ccc2nc(N)cnc21.C[Si](C)(C)CCOCn1ccc2nc(NC(=O)NCCc3ccccc3)cnc21 |
88,873,936 | CC(C)N(C(C)C)P(OC(C)(C)CCO)N(C(C)C)C(C)C |
731,701 | COc1cc(Cl)c(C)cc1NC(=O)Nc1ccc(Cl)cc1 |
146,229,364 | CC[S+]([O-])N(C)Cc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1 |
88,477,959 | ClC(Cl)(Cl)/C=C1/COCCO1 |
15,469,722 | OCCSCc1ccccc1Cl |
45,077,709 | Cc1nc2c3sc(N)nc3ccc2n1C |
170,234,725 | COc1ccc(N(c2ccc(O)cc2)c2ccc3c(c2)Oc2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2C32OC(=O)c3ccccc32)cc1 |
160,153,150 | CCCCCCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3c(sc4ccsc34)-c3sc4c5c(sc4c32)-c2sc3ccsc3c2C5(c2ccc(C)cc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1 |
138,636,650 | NC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2ccc(C(=O)O)cc12 |
159,980,842 | C.C.Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O.Nc1nc(-c2ccc(F)cc2)c(Br)c2nc(Cc3ncccc3F)nn12 |
89,155,492 | O=C(CC[n+]1ccccc1)Nc1ccc(C(F)(F)F)cc1 |
69,825,238 | Cc1cc(C(O)C(C)(C)C)ccc1-c1cccc(OCc2ccc(C(O)O)cc2)c1 |
124,606,281 | COc1cccc(CNC(=O)N2CCC[C@H](Cc3noc(C)n3)C2)n1 |
71,794,415 | CCn1ncc(CN(C)S(=O)(=O)c2[nH]ncc2C(=O)O)c1C |
73,348,801 | CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(=O)c3ccc(C#N)cc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(=O)c1ccccc1 |
3,370,928 | COc1cccc(CNc2ncc(-c3cccc(Br)c3)n2C)c1 |
165,058,155 | COc1cc(F)c(CBr)cc1[N+](=O)[O-].COc1cc(F)c(COC[C@@H](C)N)cc1[N+](=O)[O-].COc1cc(F)c(COC[C@@H](C)NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].C[C@H](CO)NC(=O)OC(C)(C)C |
143,935,052 | C(=C/c1ccccc1)\CCCN1CCCC1.COc1ccc(C(=O)CCCC(N)=O)cc1 |
97,034,463 | CN(C)CCN1C[C@@H](C(=O)N2CCC(c3c[nH]c4ccccc34)(c3c[nH]c4ccccc34)CC2)CC1=O |
121,012,114 | Nc1cc(-c2ccc(F)cc2N)c(F)cc1F |
95,340,640 | C[C@@H](NCC(=O)N(C)Cc1ccco1)[C@H](C)n1cccn1 |
170,054,738 | c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3-c3cc4ccccc4c4ccccc34)cc2)cc1 |
95,134,905 | O=C(NCc1ccc(-c2ccn[nH]2)cc1)NC[C@H]1CCS(=O)(=O)C1 |
167,479,981 | Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.O=C1CCC(N2C(=O)c3ccc(C4CCN(CC5CCN(C(=O)N6CCCCC6)CC5)CC4)cc3C2=O)C(=O)N1 |
301,941 | CC(O)C(C)(O)C(=O)O |
142,268,517 | CC(C)CC1CCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C1C(=O)NC(CC1CC1)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |
155,244,808 | CN(C)c1ccc2cc(C(=O)N[S+]([O-])c3ccccc3O)oc2c1 |
88,558,073 | Nc1ncnc2c1c(CNC(=O)CCSSc1ccccn1)cn2[C@H]1CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 |
97,894,266 | CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C\c3ccccc3)cc2s1 |
24,279,809 | Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2ccc3c(=O)c(-c4ccc([N+](=O)[O-])cc4)c(C)oc3c2)cc1 |
91,898,233 | COc1ccc(C2NC(=S)N=C3c4ccc(OC)cc4CCC32)cc1 |
68,483,003 | CCC1(Cc2ccccc2)C(=O)N(C)/C(=C/c2ccccc2[N+](=O)[O-])C(=O)N1C |
139,916,711 | COCN(C(=O)OC(C)(C)C)[C@@](C)(Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OC(C)C |
140,451,340 | CC(C)c1cc([C@@H]2C3CCC(C[C@@H]2C2CCC(Cl)CC2)N3C)on1 |
169,031,936 | c1ccc(-c2ccc([Si](c3ccccc3)(c3ccc(-c4ccccc4)cc3)c3cc(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6ccccc65)n4)cc([Si](c4ccccc4)(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1 |
145,279,375 | C=CC.COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCC1C3 |
17,474,932 | CC(=O)c1cc(C(=O)c2cc(C)ccc2O)cn(-c2ccc(C)cc2)c1=O |
13,869,743 | c1ccc2c(c1)CC(C1=NCCN1)N2 |
70,061,680 | CCOC(=O)CC(NC(=O)CNC(=O)c1cccc(NC(=O)NCCc2ccccc2)c1)c1cccnc1 |
143,094,366 | CC1NC=C(c2ccc(C(=O)Nc3nc4cc(CNCCCCO)ccc4n3CCC(C)(C)O)s2)O1.[H][H] |
118,545,300 | CCCC(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)C1 |
40,594,794 | CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 |
141,188,233 | N[C@H](C(=O)OC1CCc2ccccc21)c1ccccc1 |
169,156,541 | CC(C)(C)c1ccc2c(ccc3[nH]c4cc(C#N)c5c(c4c32)C2c3ccccc3C5c3ccccc32)c1 |
97,934,201 | Cc1ccc2nc(COCC(=O)N[C@@H](C)c3ccc4[nH]ccc4c3)[nH]c2c1 |
164,051,081 | CC1=NC2=C(C(c3ccc(Cl)cc3)=NC(CC(=O)Nc3ccc(-c4ccc(OCCCOCC(=O)NC(C(=O)N5C[C@H](O)C[C@H]5C(=O)OCc5ccc(-c6ocnc6C)cc5)C(C)(C)C)c(O)c4)nc3)c3nnc(C)n32)C1C |
1,477,984 | Cc1ncc2c(n1)-c1ccccc1[C@H](c1ccc(Cl)c(Cl)c1)C2 |
145,769,472 | CC1(C)OB(c2cc(Cl)c3ncsc3c2)OC1(C)C |
166,751,833 | CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21 |
142,849,348 | Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CCCN2c2nccc(C(F)(F)F)n2)cc1 |
165,011,318 | COc1cc(CC(=O)c2cccc(C(F)F)n2)cn2cc([C@@H]3CC[C@H]3C#N)nc12 |
20,747,832 | C=CC(=O)SCC1SCC(COC(=O)C(=C)C)S1 |
89,778,373 | CC(=O)c1ccc2[nH]c(-c3ccc(OCCN(C)C)cc3)cc2c1 |
2,812,630 | Cc1cc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)no1 |
156,580,574 | CC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCC[C@@H](O)CCNC(=O)C[C@@H](O)[C@@H]1CCCN1C(=O)C1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C[C@H](N)C(=O)O)CC(=O)NC1C |
67,114,460 | COc1cc(Nc2nccc(-c3ccc(OCC4CC4)c(C#N)c3)n2)ccc1C(=O)N1CC(OC)C1 |
71,038,505 | c1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc6cc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)ccc6c5)c5ccc6oc7ccccc7c6c5)cc4)ccc32)cc1 |
51,725,337 | CC(=O)N[C@@H](CC(=O)NC[C@@H](C(C)C)N1CCC(C)CC1)c1cccs1 |
69,009,514 | CC1CC2CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12 |
163,965,351 | CC(=O)COCCOCCOCC(N)=O |
61,633,084 | CCOC(=O)c1ncoc1C1CCCCC1 |
92,277,346 | CC1(C)O[C@@H]2O[C@@H](/C=C/[N+](=O)[O-])[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 |
123,961,859 | COC(=O)c1ccc2nc(-c3cccc(-c4ccc(NC5CCN(c6nc7cc(C(=O)OC)ccc7nc6-c6ccccc6)CC5)cc4)c3)c(N3CCC(=O)CC3)nc2c1 |
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Size of downloaded dataset files:
7.52 MB
Size of the auto-converted Parquet files:
4.39 MB
Number of rows:
100,000