CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
21,874,496 | O=C(O)c1ccc2c(C3CCCC3)c(Br)sc2c1 |
18,569,283 | Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(C(F)(F)F)cc2)o1 |
66,597,709 | Cc1nc(-c2cnn(C(CC#N)c3cncc(Br)c3)c2)c2ccn(OCC[Si](C)(C)C)c2n1 |
23,291,563 | CC(C)(N)C(C)(Cl)CCN |
126,423,959 | CCCO[C@@H](C)CNC(=O)c1csc2c1CCN(Cc1c(C)noc1C)C2 |
68,773,599 | CC(=O)[C@H]1[C@H](C)C=CCC12CC2 |
163,664,869 | Cc1ccc2c(C(C)(C)C)nc(C)nc2c1 |
144,786,599 | CC.COc1ccc(CN2CC(C(C)Oc3cc(Br)cn4ncc(Cl)c34)CC2=O)cc1 |
159,717,155 | CS(Cl)=[W].Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC2Cc3cccc(N4CCCC4=O)c3N(Cc3ccsc3)C2=O)c2ccccc21.Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21.NC1Cc2cccc(N3CCCC3=O)c2N(Cc2ccsc2)C1=O |
157,501,020 | Brc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)cc1.Clc1c2c(cc3ccccc13)C1=C(C=[C+]C=C1)C2.Clc1c2ccccc2cc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6ccccc6)c5)n4)cc3)c12.Clc1c2ccccc2cc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(C6=CC=C[C+]=C6)c5)n4)cc3)c12 |
168,943,223 | COc1ccc(C2=NOC3CC(NC(=O)CO)CC23)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12 |
143,210,889 | O=C(O)N1CCCCCC[C@@H]1CCO |
23,466,791 | C=CCCCCCCCS(=O)(=O)c1ccc(CCCC)cc1 |
88,200,666 | CC(C)(C)[Si](C)(C)OCc1ccc(C#Cc2cccc(CC=O)c2)cc1CO[Si](C)(C)C(C)(C)C |
57,828,308 | Cc1ccc(C(=O)N(CCN)C(c2nc3c(oc4ccc(Cl)cc43)c(=O)n2Cc2cc(C)cs2)C(C)C)cc1 |
97,500,594 | CN1CC(=O)N(c2ccccc2)C[C@@]12CCN(C(=O)N1CCCC1)C2 |
1,913,759 | CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1OC)[C@@H]1CCOC(C)(C)C1 |
18,970,618 | Cc1cccc(C(=O)O)c1Nc1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O |
144,460,540 | C=Nc1ccc(N2CC(=C/CP)/C(=C\C(=C)O)C2=O)cc1/C=C\C |
18,997,792 | COCCCC1COC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)OC1 |
40,818,482 | COc1cc2c(cc1OC)CN1C(=S)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]1C2 |
45,859,371 | Cn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nc2sccc2c1=O |
143,953,455 | [H]/N=C1\CN(c2nc(N3CCc4ccccc4C3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F |
44,574,478 | CCC[C@H]1C(=O)N(C(CCC(=O)OC)Sc2ccc(NC(=O)NCCc3ccccc3)cc2)S(=O)(=O)N1C |
25,050,015 | CCc1cc2c(cc(-c3ccc(C)s3)c(=O)n2Cc2ccc(-c3cc(C)sc3S(=O)(=O)Nc3noc(C)c3CC(C)C)c(Cl)c2)c(CC)n1 |
152,272 | N#Cc1ccc(C#N)c2nonc12 |
21,759,775 | CCC(C)OCCN |
124,944,790 | CNC(=O)c1cnn2c([C@@H]3CCCN(C(=O)c4cccs4)C3)ccnc12 |
124,962,754 | Cc1cc(C)nc(N2CCC[C@@H](c3ccc(Cc4ccc(F)cc4)cn3)C2)n1 |
20,330,450 | COS(=O)(=O)Oc1ncc(SC)c(COC(N)=O)c1OC(N)=O |
11,062,179 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)OC)C(C)C)[C@@H](C)OCc1ccccc1 |
155,579,090 | CCCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2N)C(=O)Cc2ccsc2)cc1 |
145,224,655 | CC.CCC.O=C1NCCOc2ccc(F)cc2C/N=C2/C=CN3NCC1=C3N2 |
91,642,542 | CCn1nc(C)c(CNS(=O)(=O)CCCCC#N)c1C |
20,096,814 | CCC(C#N)(NC(C)=O)C(=O)O |
168,424,750 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)cc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5cc6cc7ccccc7cc6cc5c5c6ccccc6ccc54)cc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)cc4oc5ccccc5c34)n2)cc1 |
158,887,588 | CC.CC.CCCc1ccccc1.[CH].[CH]Cc1ccccc1.[W].[Y] |
741,395 | O=C(CSc1ncccc1C(=O)O)c1cccc([N+](=O)[O-])c1 |
145,425,150 | O=C1c2cc(S)ccc2-c2ccc(I)cc21 |
126,635,247 | CCOc1ccc(-n2cc[n+](C(C)(C)CC(C)(C)C)c2)cc1 |
167,099,735 | CCN(S(C)(C)C)S(C)(C)n1cccc1 |
24,830,537 | Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(-c4ccc(C(C)(C)O)nn4)cn3)C(C)C)cc2)cn1 |
96,557,119 | COc1ccc([C@@H]2[C@H](C(=O)NCCc3ccccn3)CC(=O)N2C)c(OC)c1OC |
117,645,994 | CCC(C)(C(=O)OC1CC(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)CC(C(OC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F)C1)C1C(=O)OC(=O)C1C1C2CC(C(=O)OC(C)(C)C)C(C2)C1CC(C)(CCCC(C)(C)C(=O)OCC(=O)OCC(C)(F)F)CCC(=O)O |
70,640,100 | O=C(O)Cn1cc(C2=CCN(S(=O)(=O)c3ccc(S)cc3)CC2)c2cc(Cl)ccc21 |
68,221,929 | Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)cnc2O3)c1 |
126,108,385 | C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC |
18,582,619 | CCOc1ccc2nc(NC(=O)c3ccc(=O)n(Cc4cccc(F)c4)c3)sc2c1 |
97,214,306 | Cc1ccc([C@H]2COCCN2C(=O)c2csc(-c3ccoc3)n2)o1 |
169,744,798 | COCOc1cc2nn(C)cc2cc1-c1nc(OC)c2cc(N3C[C@@H](C)N(C(=O)O)[C@@H](C)C3)cnc2n1 |
154,672,941 | NCCCCC(Oc1c(-c2csc(N3CCOCC3)n2)ccc(F)c1F)C(N)=O |
70,948,893 | CCCCC(CC)COC(=O)CCSC1C=CSC1c1nnc(Nc2ccc(Cl)cc2)o1 |
3,234,404 | COc1ccc(Oc2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1 |
93,165,191 | CC[C@H](C)N(Cc1csc(COc2ccccc2OC)n1)C(=O)c1ccc(OC)cc1 |
156,053,882 | O=C(O)c1ccccc1/N=N/c1c(C2=CCCO2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O |
137,516,707 | Cc1cc(C)cc(Cc2cc(C)cc(Cc3cc(C)c(O)c(C)c3)c2O)c1 |
7,243,900 | Cc1ccc(-n2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)c(C)c1 |
154,269,915 | Nc1cc(Br)c2nc(=O)[nH]c3c2c1Cc1ccccc1-3 |
155,585,634 | CN(Cc1ccccc1)C(=O)c1cc(N2CCOC[C@@]2(C)[Po])nc2c1ccn2-c1ccn[nH]1 |
92,059,253 | [H]/N=c1\ccc2c(N3CCCC3)ncnc2n1CCOC |
6,217,554 | CCOc1cc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)ccc1OCC(=O)N1CCOCC1 |
124,699,060 | Cc1cc([C@H]2CN(C(=O)CNC3CC3)CCO2)ccc1F |
143,064,582 | [H]/N=C(\C(C)C(C)C)N(Cc1cccc(O)c1)C(C)(Cc1cccc(OC)c1)C(C)=O |
10,036,464 | CC(C)OP(=O)(CCCN)C(C)(C)C |
53,091,722 | COC(=O)c1[nH]c(C)c(CN(C)C(=O)c2c(F)cccc2Cl)c1C |
169,835,553 | C=C(C)C(=O)COCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC)[C@@]3(C)C(=O)[C@H](OC)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |
34,117,646 | Cc1cc(F)ccc1S(=O)(=O)NCc1cccc(CN2CCCC2)c1 |
160,783,251 | CC1(C)c2cc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccccc3-c3ccc4c(c3)C(C)(c3ccccc3)c3ccccc3-4)ccc2-c2c1ccc1ccccc21.CC1(C)c2ccc3ccccc3c2-c2cccc(N(c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c3ccccc3-c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)c21.CC1(C)c2ccccc2-c2cc3c(cc21)oc1cccc(-c2ccccc2N(c2ccc4c(c2)C(C)(C)c2c-4cc... |
141,769,600 | C=CCC1CC2(C)CC1(C(C)(C)C=C)CC=C2C.CC.CC.CC |
118,931,420 | CC[C@@H](N)c1ccc(C#N)cc1Cl |
118,331,821 | O=C1c2ccccc2-c2ccc3c([nH]c4cc5sc6ccccc6c5cc43)c21 |
165,359,371 | COC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21 |
42,909,575 | COc1ccc(C(CNc2nc(-c3cccnc3)nc3ccccc23)c2c[nH]c3ccccc23)cc1 |
44,406,108 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(N2CCOCC2)cc1 |
929,393 | COc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C2=NCCC2)cc1 |
155,396,232 | CS/N=C\CS |
141,203,834 | Clc1ccc(-c2cncc(OC3[C@H]4CC5C[C@H]3CN(C5)C4)c2)cc1 |
86,631,519 | C=C(Br)CC(C)(OC)C(=O)OC |
155,718,787 | C#CCC.CC(=O)/C(C)=C/SCc1ccccc1Oc1ccccc1.CCCCCCCCC.N#CN |
159,423,000 | C=C(CO/N=C(/C)c1cccc(C)n1)CO/N=C1/CCCc2ccc(C)nc21 |
146,545,903 | CC(=O)NCCOC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1 |
134,294,192 | COc1cc(CCl)cc(OC)c1OCOP(=O)(OCC(C)C)OCC(C)C |
167,279,611 | [H]/N=C(\OC(C)C)C(C)C/C=C/C |
125,665,492 | CCCCCCCCCCCC(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(C(=O)OCCCC)cc2)c1 |
7,402,030 | CCOC(=O)[C@@]1(C)N[C@@H](c2cccc(C)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 |
154,240,804 | CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C(OC(C)=O)[C@]4(C)[C@@]3(F)CC[C@]12C |
29,980,516 | CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C=O)nc32)CC1 |
158,602,173 | Cc1c[c-]n(-c2cccc(C(C)(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)C(F)(F)F)n2)n1.Cc1c[c-]n(-c2cccc(C(F)(F)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.Cc1c[c-]n(-c2nc(-c3ccccc3)cc(C(F)(F)c3cc(-c4ccccc4)cc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.[C-]#[N+]c1[c-]n(-c2cc(N(c3ccccc3)c3ccccc3)cc(C(F)(F)c3ccnc(-n4[c-]c(C#N)c(C)n4)n3)n2)nc1C(F)(F)F.[C-]... |
118,068,804 | CC(F)(F)C(=O)OCC1C2CC3C(O2)C1OS3(=O)=O |
58,408,921 | CC(C)(C)C(=O)c1ccc2nc(-c3cccc(OCCOCCOCCOCCO)c3)[nH]c2c1 |
160,169,310 | O=C(OCCO)c1ccncn1 |
158,619,507 | C=CC(=O)OCCCCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2/C=N\Nc2nc3ccccc3s2)cc1.C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N\N(CC(C)CC#N)c4nc5ccccc5s4)c3)CC2)cc1.C=CC(=O)OCCCCCCOc1ccc(OOCC2CCC(C(=O)Oc3ccc(OOCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)c(/C=N\... |
97,962,527 | O=C(C[C@@H]1S/C(=N\c2ccccc2F)N(CCCN2CCOCC2)C1=O)Nc1ccccc1Br |
91,987,754 | CC(Nc1ccc([N+](=O)[O-])cc1)N1CCCC1 |
146,257,843 | CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2OCC(C)(C)C(=O)O)CC1 |
134,395,071 | CC[C@]1(O)CC[C@@]2(C)C(=C[C@H](C)[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1 |
70,437,641 | O=C(O)C1C(=O)c2ccccc2N=C1N1CCN(O)CC1 |
58,326,992 | CCOC(=O)c1c(C[S+]([O-])c2ccccc2)n(C)c2cc(Br)c3c(c12)CN(C)CO3 |
29,213,155 | Cc1cc(C)c(CN2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1C |
95,717,911 | Cc1nc(-c2ccccc2)c(C(=O)N2CC[C@](O)(CN(C)C)C2)s1 |
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