CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
140,052,529 | NN1CC(O)CNC1Nc1cccc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(I)c2O)c1 |
155,266,594 | Cc1oc(-c2ccc(Cl)cc2)nc1C1(C#N)CC1 |
44,333,573 | CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)S |
42,662,085 | CCOCCCNC(=O)c1cc(NC(=O)Nc2cccc(C)c2C)ccc1N1CCN(c2ccccc2OC)CC1 |
167,613,675 | Cc1cc(C(C)C)ccn1.Cc1cc(C(C)C)cnn1.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1C |
122,526,264 | CC(=O)N1c2ccccc2N(C(=O)C(N)CC2CCCN2)C[C@@H]1C |
4,523,392 | COc1ccc(C2N(Cc3ccc(F)cc3)CCN2Cc2ccc(Cl)cc2)cc1 |
67,896,762 | CC(N)CCCN1C=CC=CC1 |
158,689,023 | Cc1cc(C)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.Cc1cc(C)c(O)c(-n2nc3ccc(Cl)cc3n2)c1.Cc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(C)c(O)c(-n2nc3ccccc3n2)c1.Cc1cc(C)c(O)c(-n2nc3ccccc3n2)c1 |
124,138,105 | CCC(=O)N1CCC(Oc2ccc(-c3cnc4ccc(C)cc4c3)cc2)CC1 |
141,108,867 | COc1cc(C(C)C(=O)O)ccc1OCCF |
159,005,626 | CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.O=S(=O)(O)OS(=O)(=O)O |
68,521,570 | Cc1ccc(C(=O)O)c(N)c1-c1cccc(NCC2CCCO2)c1 |
132,048,004 | NC(=O)c1cc(Br)ccc1OC1CCN(C(=O)Cc2ccc(O)cc2)CC1 |
134,510,810 | CC1(C)NCc2c1cccc2S(N)(=O)=O |
67,601,226 | CCO/C=C(/C(=O)c1ccc(OC)cc1)C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] |
161,237,565 | c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2cc3c(c4ccccc24)-c2c(c4ccccc4c4ccccc24)C32c3ccccc3-c3ccccc32)c1.c1ccc(-c2cc(-c3cccc(-c4cc5c(c6ccccc46)-c4c(c6ccccc6c6ccccc46)C54c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc3c(c4ccccc24)-c2c(c4ccccc4c4ccccc24)C32c3ccccc3-c3ccccc32)c(-c2ccc3ccc4cccnc4c3n2)c1.c1ccc(-c2nc(-c3ccccc3)... |
17,984,013 | COc1ccc(CNC(=O)CC2CN(Cc3cccnc3)CCN2)cc1Cl |
39,829,389 | COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1F |
155,716,335 | C=C(/C=C(\C)C(=O)OC)C1(NC(=O)OC(C)(C)C)CC1 |
4,305,457 | CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)O |
159,518,257 | COc1ccc(CCNC(=O)C(=O)CC2CCCCC2)cc1 |
57,423,209 | CN(C)CCOc1ccc(C=O)nc1 |
92,624,658 | CNc1nc([C@H]2CCCCN2C(C)=O)nc2c1CN(C(=O)c1sc(C)nc1C)CC2 |
45,591,945 | COCc1nn2c(nnc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 |
21,484,554 | C=CCCC(C)(CC)OC(=O)OC1CCCC(C)(C(C)C)C1 |
90,070,379 | CCCCc1ccc(S(=O)(=O)Nc2cc(N(CCOCCC)CC(CC)CCCC)c(OC)cc2/N=N/c2nc(Cl)c(C=O)s2)cc1 |
125,986,310 | CCOC(=O)N[C@H](CC(=O)N/N=C\c1cc(C)n(-c2ccc(Cl)cc2)c1C)c1ccccc1 |
140,398,272 | COc1ccccc1CCC(=O)NCC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCCCC1N1CCCCC1 |
139,541,283 | Fc1cc2nc3c(n2cc1-c1ccc2c(c1)CNC2)COCC3 |
126,442,841 | Cc1cc(OC[C@@H](O)CNC(=O)NCc2nc(C(C)C)no2)ccc1Cl |
68,842,306 | O=C(CNC1CCOCC1)NC(Sc1ncccc1C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccncc1 |
117,628,707 | CC(C)[C@@H](Nc1cncc(-c2c[nH]c3ncc(COC4CCN(C(=O)OC(C)(C)C)CC4)cc23)c1)C(=O)NCC(F)(F)F |
51,433,308 | CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(OC(=O)c2ccc(Cl)cc2)c1 |
55,294,032 | CCC(N)c1cccc(OC)n1 |
9,904,271 | CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1c1nc(=S)[nH][nH]1 |
156,576,532 | Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1C[C@@H]3COC[C@H]3C1)c(=O)n2C |
39,932,470 | COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)N3CCCc4ccccc43)C2=O)cc1 |
169,855,210 | COCC(C)(C)c1c(C2CCC(O)(C(=O)O)CC2)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(C)c1 |
58,380,347 | C[C@@H]1CCC=C1C(C)(C)C |
140,480,640 | NC(=O)C1CCC2N=C(SCCNC3NC(Cl)NC(Cl)N3)C(SCCNC3NC(Cl)NC(Cl)N3)=NC2C1 |
54,235,031 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H]3CCC23OCCO3)C1 |
71,428,034 | C=C(Br)c1cccc(C(=O)c2ccccc2)c1 |
159,302,708 | CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](C)COC(F)(F)F)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12 |
156,030,418 | CN(C)NCOCNc1ccc(I)cc1 |
56,800,807 | CCCN1CCCN(C(=O)Cn2cnc3c(C)cccc3c2=O)CC1 |
40,142,790 | COc1ccc(-c2nn(CN3CCC([C@@H](O)c4ccccc4)CC3)c(=S)o2)cc1 |
10,922,330 | CCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C |
161,995,525 | NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2cc(=O)[nH]c3ccccc23)Cc2cccc(F)c2)ccc1F |
95,739,033 | O=C(NCc1cccs1)[C@H]1CCC(=O)N1Cc1cccs1 |
41,890,032 | Cc1nc2ccc(NC(=O)[C@@H]3CCCN3c3ncnc4ccccc34)cc2s1 |
59,034,028 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC)OCCO3 |
118,074,442 | Cc1ccc2c(c1)c1c(n2/C=C2\CCCc3[nH]ccc(=O)c32)CCN(C)C1 |
168,412,118 | CCC12CCCCC1(CC)N1c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc2c31)c1cccc2c1N4C1(CC)CCCCC21CC.FC12CCCCC1(F)N1c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc2c31)c1cccc2c1N4C1(F)CCCCC21F.FC12CCCCC1(F)N1c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc5c3N4C3CCCCC53)c3cccc2c31.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N2c5c(cccc5C5CCCCC52)B4c2cccc4c2N3C2CCCCC4... |
166,852,676 | Cc1cn(-c2ncc(CNCCc3ccc4c(c3C)COC4=O)cn2)c(C2CC2)n1 |
68,464,226 | Cc1ccc(C(F)(F)F)cc1NC(=O)c1c[nH]c2ccc(F)cc2c1=O |
137,236,260 | Cc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3cccc4ccccc34)C(=O)N2)cc1 |
58,899,867 | COc1cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1O |
67,216,209 | COc1ccccc1Nc1nc2ccc(-c3cccc(N)c3)cn2n1 |
121,429,599 | CC(C)=CCC[C@H](C)CCOC(C)C(=O)C1=CC(C(C)(C)C)=C(C)C(C(C)(C)C)C1 |
169,001,686 | CC(C)(C)OC(=O)CN1CCN(c2ccc(-c3cnnc(-c4ccccc4F)c3)cc2)CC1 |
146,365,863 | CC[n+]1ccn(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1 |
86,287,086 | Cc1ccc2c(c1)c(=O)c(C(=O)N(C)Cc1nnc(C)o1)cn2C |
125,968,184 | Cc1cc(N2CCCC2)ccc1/C=N/c1ccc(-c2ccccc2)cc1 |
170,617,638 | Cc1[nH]nc2c1/C=C\c1nn(PI)c3ccc(cc13)-c1cnn(C)c1C(C)OCCO2 |
40,777,360 | CC(C)(C)NC(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1 |
164,729,423 | CC(C)(C)c1cc(-c2cc(-c3cc4ccc([Si](C)(C)C)cc4o3)ccn2)cc2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir] |
124,135,005 | C/C=C/COc1cc(Br)cc(F)c1C#N |
77,083,483 | CN(CCc1cnn(C)c1)C(=O)C1CCN(Cc2ccco2)CC1 |
99,801,726 | O=C(Cc1cc(F)c(F)cc1F)OC[C@H]1CC(=O)N(C2CC2)C1 |
100,317,307 | CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O |
88,163,056 | NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(N)=O |
156,697,979 | CC(C)=C1C=CC(SN2C(=O)CCC2=O)=CC1 |
67,459,871 | Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccc(Cl)cc1 |
7,817,958 | CCCCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1 |
95,168,352 | C#CCCOC(=O)C[C@H](C)NC(=O)C1CCCC1 |
158,691,116 | CC(C)C(=O)OCC(C)(C)c1ccccc1 |
125,888,539 | COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(Cc2ccccc2Cl)c1 |
124,350,409 | CC(/C=C/[C@@H]1[C@@H](C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O |
135,998,258 | Cc1cnc(NCc2ccc(S(C)(=O)=O)cc2)c2ncc(-c3ccc(O)cc3)n12 |
89,120,595 | CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1OC(=O)N(C)CCO |
110,081,430 | COc1ccc(OC)c(S(=O)(=O)N2CCC(COc3ccccc3)(CC(N)=O)CC2)c1 |
121,438,198 | Cc1ncc(C(N[S+]([O-])C(C)(C)C)c2ccccc2N2CCCCC2)s1 |
129,404,518 | BrC1(Br)[C@H]2CCCCCCC[C@@H]21 |
167,114,810 | Cc1cccc2c(SCCCCCCNCCC(C)C)cc(=S)oc12 |
96,392,173 | CNc1nc(C(=O)N2CCC([C@H](C)N3CCN(C)CC3)CC2)cs1 |
142,987,005 | C=C(C)C.C=CC=C.CC |
63,804,459 | CCCn1nc(C)c(-c2cccc(N)c2)c1C |
1,596,290 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 |
68,949,451 | Cc1ccc(C(=O)N2CCC(c3ccccc3C#N)CC2)cc1NC(=O)NC(C)C |
634,246 | CCSc1nc2ccc(I)cc2c(=O)n1-c1ccccc1 |
140,053,019 | CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)OCC1=C2C(c2ccccc2OCCN2CCCCC2)OC2=C1C=CC(F)(O[Si](C)(C)C(C)(C)C)C2 |
71,213,876 | C[B]CCOC(c1cccc(F)c1)c1cccc(F)c1 |
118,037,831 | CN[C@@H](C)C/C=C/c1cncc(O[C@@H]2CCN(C(=O)C(C)C)C2)c1 |
70,060,777 | NC(N)=NCCC[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)c1ccccc1)C1NCc2ccccc21 |
223,948 | C=CC(=O)OCCOCc1ccccc1 |
53,849,434 | CCOC(=O)C(CCCNC(=O)OC(C)(C)C)(OCCN1CCN(C(C)C)CC1)C(=O)OCC |
159,502,376 | CC(C)C1CCN(S(C)(=O)=O)CC1.CC(C)C1CCN(S(N)(=O)=O)CC1.CC(C)C1CCNCC1F.CC(C)C1CCOCC1 |
87,524,144 | Cc1ccccc1O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1 |
86,302,980 | Cc1c(F)cccc1[C@@]1(C(=O)NO)C=C(c2cncc(Cl)c2)CC1 |
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