CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
58,512,326 | Cc1ccc(Cc2ccc3c(c2)c(C2CCN(C(=O)OC(C)(C)C)CC2)cn3[Si](C(C)C)(C(C)C)C(C)C)cn1 |
156,322,351 | c1ccc(-c2ccc(N(c3ccccc3-c3ccc4ccccc4c3)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4c3ccc3ccccc43)cc2)cc1 |
68,271,384 | CC[C@@]12CCC(=O)C[C@@H]1CCCc1cc(C)ccc12 |
67,582,339 | CC(=O)c1ccnc2c1C1N=CN(c3ccc(Cl)cc3)C(=O)C1S2 |
141,770,582 | C1CCCCCCC1.O=C(O)NC1CCCCC1 |
88,038,356 | CC#CCOc1ccc(SN(O)C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 |
58,015,042 | COc1cc(C(=O)NCCN(C)C)ccc1N |
57,550,926 | CCN(CC)C(=O)c1ccc(C2c3ccc(OC)cc3CCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 |
161,446,592 | CO/C(O)=N/CCN1C(=O)C=CC1=O |
169,188,940 | CC(C)/C(N)=N\C(=N\Sc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
146,404,408 | C=C(C)C1C=CC(C)(OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)CC1 |
125,976,209 | CCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccccc2C)ccc1OCC(=O)O |
171,067,762 | CC(C)(C#N)c1cc(N)c2cnn(PI)c2c1 |
88,128,585 | CC(C)N1C(=O)C(c2ccccc2)N(C(C)CC(=O)OC(=O)C(F)(F)F)C(=O)c2cc(C#Cc3cccc(CN)c3)ccc21 |
164,743,358 | CC(c1ccccc1)c1cc(-c2ccccn2)cc(-c2cccc3sc(-c4ccccc4O)nc23)c1.[Pt] |
59,217,633 | CCCc1cc(C2C(=O)Oc3ccc(C)cc32)cc(CCC)c1O |
68,208,573 | COC1=C(C(=O)O)CC(N(C(=O)NC(=O)Nc2c(F)cccc2F)C2CCCCC2)C(OC2C=CC=CC2)=C1 |
69,068,713 | Cc1nc2c(C(=O)N3CCC4(CC3)CC(=O)c3cc(C)c(C)cc3O4)cccc2[nH]1 |
98,337,199 | O=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)N1c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 |
141,017,419 | COCc1cccc(C(O)c2nc(OC)cc(OC)n2)c1S(=O)(=O)C(F)(F)F |
59,115,175 | Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)ON=C3C=CC(=C(C#N)c4ccccc4C)S3)cc2)cc1 |
87,893,181 | O=C(O)c1ccc(/C=C(/CNc2nccs2)CC(O)c2cccc3ccccc23)cc1 |
157,234,838 | C.C.C.C.C=C(C)C(=O)NCCN(C)C.C=C(C)C(=O)NCC[N+](C)(C)CC(=O)NCCC[Si](C)(C)O[Si](C)(C)CCCNC(=O)C[N+](C)(C)CCNC(=O)C(=C)C.C[Si](C)(CCCNC(=O)CCl)O[Si](C)(C)CCCNC(=O)CCl |
90,127,961 | CN1CCC(Cc2ccccc2)(N(C)C)CC1 |
136,079,369 | COc1ccccc1NC(=O)[C@@H]1[C@@H](C)Nc2ncnn2[C@H]1c1ccc(C(C)C)cc1 |
69,261,752 | O=C(O)C1=C2C(=O)CC=CC2=CN(C2CCCC2)C1 |
9,937,582 | CC(C)(C)OC(=O)NCC(=O)NCC(CCCN1CCC(c2ccccc2)CC1)(c1ccccc1)c1ccccc1 |
163,826,917 | CO[C@H]1/C=C/O[C@@]2(C)OC3=CC(=O)c4c(O)/c(c(N5CCC(C(=O)NC6CCN(c7c(F)cc8c(=O)c(C(=O)O)cn(C9CC9)c8c7Cl)C6)CC5)c(O)c4=C3C2=O)=N\C(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](N)[C@@H](O)[C@@H](N)[C@H](OC(C)=O)[C@@H]1C |
156,658,853 | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc3oc4ccc([Si](C)(C)C)cc4c3c2)nc2ccccc21.C[Si](C)(C)c1cnc(-c2ccccc2)cc1CC1CCCC1.[Ir] |
168,747,920 | CC(C)(C)c1cc(-c2cccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5cc(-c6ccccc6)cc6c5N(c5ccc(-c7ccccc7)cc5-c5ccccc5-6)c5cc(N(c6ccccc6)c6ccccc6)cc3c54)c2)cc(C(C)(C)C)c1 |
118,207,932 | CCC1(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3cccc(Br)c3)C2)CCC(C(=O)OC(C)(C)C)CC1 |
44,624,857 | CC(=O)Nc1ccc(Nc2nc3cccc(-c4cc(F)c(F)c(F)c4)n3n2)cc1 |
7,707,464 | CCCOc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccccc2C3(C)C)cc1OC |
50,755,662 | Cc1nc(-c2cccc(C(=O)NCc3noc(-c4cccs4)n3)c2)no1 |
89,289,835 | CCCC1=C(C)CC(N)C=C1 |
88,540,067 | C=C.CC1CCCCC1CCc1ccccc1C=O.CCOC(C)OCC |
86,643,307 | CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](CCCCN(Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
53,978,394 | FCC(F)=C(C(F)(F)F)C(F)(F)F |
143,667,372 | CC.CCCCCC1=C(O)C(=O)N(CCCn2ccnc2)C1c1cccc(O)c1 |
91,829,209 | CC(C)Oc1cccc(OCCN2CCN(c3cnn(C)c(=O)c3)CC2)c1 |
167,603,898 | CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1N=[N+]=[N-].[N-]=[N+]=N[C@H]1CC[C@@H]([C@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](N=[N+]=[N-])C[C@@H]1N=[N+]=[N-] |
167,304,960 | CCCn1c(CNc2cccc(C(=O)NCc3cc(C#N)ccc3F)c2)nnc1C1=NCN(C)CC1 |
100,050,484 | O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N(Cc1ccccc1)Cc1ccccc1 |
703,942 | O=c1[nH]cnc2scc(-c3ccccc3Cl)c12 |
129,190,980 | NC1CCC(C[C@H]2C[C@@H]2c2cccnc2)CC1 |
87,490,840 | O=Cc1ccccc1N1CCc2c(ncnc2NCC(O)C23CC4CC(CC(C4)C2)C3)C1 |
143,281,647 | C=C(C)/N=C(\SCC(=O)NCCC1CCCN1C)c1c(C)cccc1C.CC |
166,739,347 | N#Cc1cc(-c2cc(C#N)c(C#N)c(-n3c4ccccc4c4ccccc43)c2C#N)cc(-n2c3ccccc3c3cc4sc5ccccc5c4cc32)c1 |
134,583,355 | CC(C)C[C@@H](NC(=O)c1ccccc1OCc1noc(C(C)(C)C)n1)C(=O)N1CCC[C@@H]1C(=O)N1CCC(O)CC1 |
68,245,152 | Cc1cc(C2CC2)nn1-c1ccc(Cl)cc1 |
66,968,401 | CCCCCCCCCCCCCCOc1ccc(CCl)cc1OCCCCCCCCCCCCCC |
166,542,591 | C.C=CC(=C)N1CC2(CC(N3N[C@@H](N4CCN(C(C)=O)C[C@]4(C)CC)C(c4c(Cl)c(C)cc5[nH]ncc45)=C3C)C2)C1.CC.C[B]CC |
140,538,059 | CNC(=O)OCc1cc(-c2ccccc2C#N)c(S(=O)(=O)c2cccnc2)s1 |
45,485,261 | COC1=C(C/C=C2/Cc3c(Cl)c(O)cc(O)c3C2=O)C(=O)C(NC=O)=CC1=O |
140,123,519 | CCCC[Sn](CCCC)(CCCC)c1sc(C(=O)OC)c(N(C(=O)C2CCC(C)CC2)C2CCC(O)CC2)c1[Sn](CCCC)(CCCC)CCCC |
154,940,802 | CCOC(=O)C1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4cccc5[nH]cnc45)C(F)(F)F)nc(N)n3)CC2)CN1 |
23,113,185 | C(OCC1CC2CC1CC2COCC1CO1)C1CO1 |
91,582,434 | CC1CC(N(c2nc(N(C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)nc(N(C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)n2)C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1O |
68,334,834 | Cc1cc(-c2cc3cnccc3cc2C(=O)Oc2ccc([N+](=O)[O-])cc2)cc(C)c1O |
161,012,438 | c1ccc(-c2ccc(N(c3ccc(-c4ccc(-c5cccc(-c6cccc7c6oc6c(-c8cccc9ccccc89)cccc67)c5)cc4)cc3)c3cc4ccccc4c4ccccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc(-c5cccc(-c6cccc7c6oc6c(-c8ccccc8)cccc67)c5)cc4)cc3)c3cc4ccccc4c4ccccc34)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccc(-c5cccc(-c6cccc7c6oc6c(-c8ccccc8)cccc67)c5)cc4)cc3)c3ccc4c5ccccc5c5ccc... |
3,239,527 | COC(=O)C(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(C)C |
59,625,955 | O=C(O)c1ccc2c(c1)[nH]c(=O)n2C1CCC(F)(F)CC1 |
170,971,742 | Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCN(C(=O)C4CCCC4)CC3)c(C)c(=O)n2c1 |
144,325,246 | O=C1c2ccc(Br)cc2CCC1OC(=O)[C@@H]1C[C@H]2C[C@H]2N1 |
58,431,879 | CC(COCc1ccccc1)c1nnc2ccc(Cl)nn12 |
18,578,881 | Cc1cc(NC(=O)c2nnn(Cc3cccc(Cl)c3)c2N)ccc1Br |
169,324,441 | O=C(OCN1C(=O)CCC1=O)c1ccccc1C(=O)OCN1C(=O)CCC1=O |
13,037,187 | Cc1c(-c2ccncc2)ccc2c1C(=O)C(=O)N2 |
57,012,407 | CC1CCN(C(=O)C2=CC[C@H]3[C@@H]4CCC5NC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)CC1 |
56,823,340 | CCc1nc(CC(=O)NC(C#N)CC)cs1 |
145,070,439 | COc1cc(CNc2cccc3c2CN(C2(O)CCC(=O)NC2=O)C3=O)cc(OC)c1 |
156,088,535 | Cc1ccc(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)cc1 |
53,227,975 | COC(=O)c1ccc(-c2cc(Cl)ccc2C(=O)O)cc1F |
124,386,513 | c1ccc([C@@H]2SC3(CCNCC3)c3ccccc32)cc1 |
69,019,804 | C=Cc1cccc(S(=O)(=O)N(CCC)CCC)c1 |
140,200,013 | Cc1coc(C2[C@H](O)[C@H](O)C[C@H]3C(=O)C=C4C(CC[C@]5(C)[C@@H](C(C)[C@H](O)CCC(C)(C)O)CC[C@@]45O)[C@]23C)c1C |
66,559,047 | OC(CC1c2c(F)cccc2-c2cncn21)c1nccs1 |
159,863,524 | CCCCCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCCCSC(=O)CCC)COP(=O)(O)OC1C(O)[C@H](O)C(O)[C@H](OP(=O)(O)O)[C@@H]1O.CCCCCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCCCSC(=O)CCC)COP(=O)(O)OC1C(O)[C@H](O)C(OP(=O)(O)O)[C@H](O)[C@@H]1O.CCCCCCCCCCCCCCCC(=O)O[C@H](COCOCCCCCCCCCSC(=O)CCC)COP(=O)(O)OC1C(O)[C@H](O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H... |
51,077,954 | COCC(C)NC(=O)CCC1CCCO1 |
4,794,738 | COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccc(OC)c2)c(=O)[nH]c1=O |
68,039,904 | CCN(CCN(C)c1c(Cl)cncc1Cl)C(=O)CNc1c(-c2ccc(N3CCCC3)cc2)nc2ccccn12 |
15,944,152 | CCc1ccc(NC(=O)c2nnn(-c3ccccc3)c2CC)cc1 |
167,016,032 | COC(=O)c1cc(F)c(COc2cccc(C3CCNCC3)n2)cc1OC |
1,142,814 | Cc1ccc(-c2nnn(CC(=O)N(C3CCCC3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 |
70,075,781 | COC(=O)C(=O)NC(=O)C[C@H](N)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C |
125,684,597 | CC(C)(c1ccccc1)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 |
89,967,674 | NC1CC2OC1C1C(=O)N(CC(=O)NC34CC5CC(CN(C5)C3)C4)C(=O)C21 |
135,216,583 | CCc1c(C)ncc(-c2ccc(OC(C)C(C)C)cc2)c1N1CCC(C)(C)CC1 |
155,066,533 | COc1cc(C)c(/C(C)=N/N(C)c2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC |
89,909,729 | CCCC1CCC(C2CCC(CCc3ccc(CCCC(=O)c4ccc(OCC)c(CF)c4O)cc3)CC2)CC1 |
157,008,466 | CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
15,589,379 | COc1cccc(N(C)C(=O)Oc2ccc(C(C)(C)C)cc2)n1 |
141,969,712 | CC(C)C[C@H](NC(=O)N1CCCCCC1)C(N)=O.CCC(c1ccccc1)c1ccccc1 |
118,534,600 | [H]/N=C(C)/C=C(\C)CN |
164,904,085 | CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)ncnc4c3OS(=O)(=O)C(F)(F)F)ccc(F)c2s1 |
44,344,895 | NC1=NCC(Cc2ccccc2)C(N)=N1 |
69,617,571 | CCCCCOC(=O)CCc1ccc(C#N)c(OC[C@@H](CNC(C)(C)CC2Cc3ccccc3C2)OC(=O)C(F)(F)F)c1 |
157,545,170 | O=c1oc2c3c(n(-c4ccccc4)c(=O)c2c(O)c1Br)-c1ccccc1C3.O=c1oc2c3c(n(-c4ccccc4)c(=O)c2c(O)c1Sc1ccccc1)-c1ccccc1C3 |
138,568,792 | c1ccc(-c2ccccc2N(c2ccccc2)c2ccc(-c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cc2)cc1 |
24,998,138 | CC(=O)NC(CC1(C)N=N1)C(=O)O |
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