CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,944,779 | C[C@@H](c1nc(C(=O)Nc2cnoc2)c(O)c(=O)n1C)[C@H](c1cnn(C)c1)c1cc(F)ccc1Cl |
157,583,939 | CCOP(=O)(OCC)c1cc(Br)sc1-c1ccc(Br)s1.CCOP(=O)(OCC)c1ccsc1-c1cccs1.[B]=NS |
67,129,674 | FC(F)(F)c1ccc(CC2CCCCC2)cc1 |
92,284,786 | C[C@H]1OC(=O)c2c(N)cccc21 |
157,257,825 | O=Cc1cccc(O)c1.O=[N+]([O-])/C=C/c1cccc(O)c1.[B]=S |
138,623,803 | CC(C)(C)NCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1 |
146,233,026 | Nc1cnc2c(c1)CCc1cccnc1-2 |
87,390,590 | Cc1cc(Cl)c(Oc2ncnc(N)c2C=O)cc1C |
68,873,629 | CNS(=O)(=O)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)c(F)c(-c2cccc(OC)c2)n1 |
90,194,860 | COc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CC(c3ccccc3)(c3ccccc3)C2)cc1 |
67,366,816 | O=C(O)c1ccc(CC(=O)c2ccc(O)cc2O)cc1 |
2,433,124 | Cc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CC[C@@H](C)C3 |
4,505,720 | CCc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cc(Br)ccc3n2)s1 |
20,711,561 | CCC1OC(=O)OC1(C)C(C)(C)C |
69,424,856 | CCCN(C[C@@H]1CCc2[nH]c3ccc(F)cc3c2C1)C[C@H]1COc2ccc3ncccc3c2O1 |
124,895,059 | COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3[C@H]3C=C(C(=O)c4ccccc4)C=CN32)cc1Br |
23,076,029 | Cc1ccc(S(=O)(=O)Nc2ncc(C(=O)NC3=NCCS3)nc2OCc2cccnc2)cc1 |
21,284,770 | Cc1ncc(CCC(O)(P(=O)(O)O)P(=O)(O)O)[nH]1 |
144,004,017 | C/C(N)=C/NCCOCCO.CC.CC.CC.O=CNc1cnc2[nH]c(C(=O)O)cc2c1 |
145,364,805 | CC.CC1(C)OC(=O)C=C[C@@]2(C)C1CC(=O)[C@]1(C)C2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]21C |
167,362,767 | CCC1(C(=O)OCC2CC2)CC(C(C)(C)C)=NO1 |
125,603,092 | COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 |
45,485,279 | O=c1ccc2ccc(CCc3ccccc3)cc2o1 |
164,592,829 | [H]/N=C(/CNc1cccc(C(=O)N[C@H](C)c2cccc(OCCCCCCOCCOCCNc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2)c1)N(C)/C(=N/[H])c1ccncn1 |
122,617,546 | Cc1ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1N(C)C(=O)O |
167,370,060 | CN(c1ccc(-c2ccc(-c3ncn(C)c(=O)n3)cc2O)nn1)[C@H]1CC2CC[C@@](C)(N2)[C@H]1F |
71,126,870 | c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5oc6ccc7ccccc7c6c5c4)cc3)cc2)c2ccc3oc4ccc5ccccc5c4c3c2)cc1 |
67,535,897 | COc1ccccc1C(=O)N[C@@H](Cc1cccc(C(=O)O)c1O)B(O)O |
91,752,925 | C=CC(CCC)OC(=O)c1ccccc1 |
25,692,622 | COc1ccc([C@]2(C)NC(=O)N(Cc3cn4cccc(C)c4n3)C2=O)cc1 |
125,700,772 | O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 |
11,960,018 | CCCNC1(c2nc3c(C(N)=O)cccc3[nH]2)CCC1 |
90,420,295 | CNC(=O)N1CC=C(c2cc3c(-c4ccc(OC)cc4OC)ccnc3[nH]2)CC1 |
162,734,387 | CCOP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)Nc1ccccc1Cl |
573,832 | Nc1nc(N)nc(C(=O)O)n1 |
31,784,224 | CC(=O)N1c2ccc(S(=O)(=O)Nc3cnc4c(c3)c(C)nn4C)cc2C[C@@H]1C |
143,208,849 | C=C/C=C\c1cc(-c2csc(C([N-]c3c(C(C)C)cccc3C(C)C)c3ccccc3-c3ccccc3)n2)c(C)s1.CC.C[N-]C.C[N-]C.C[N-]C.[Hf+4] |
86,203,323 | O=C1C(C(F)(F)F)CNN1c1ccc(F)c(Cl)c1F |
17,509,933 | O=C(Nc1cccc(Cl)c1)N(Cc1ccc(F)cc1)C1CC1 |
20,300,046 | CCC1CC2CCC1C2(C)C |
160,860,638 | C.CC1[C@H](O)OC(CO)[C@H](O)[C@@H]1O.CC1[C@H](O)OC(CO)[C@H](O)[C@@H]1O.CC1[C@H](O)OC(CO)[C@H](O)[C@@H]1O.[CH]C(=O)COCC(COCC([NH])=O)(COCC([NH])=O)NC(C)C.[Y].[Y].[Y] |
59,556,969 | C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1 |
71,396,077 | COC(=O)C(=Cc1ccccc1)N=C=S |
2,116,806 | Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)NC(N)=O)c12 |
134,375,574 | CC(C)(O)OCCCOc1cc2c(cc1Br)C(=O)c1c([nH]c3cc(Cl)ccc13)C2(C)C |
88,480,732 | C=CCON=C(C)c1cccc(NC(=O)OCc2ccccc2)c1 |
167,204,148 | CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NN)c(N[C@H](CO)c4ccccc4)n3)cc21 |
98,132,401 | COc1cccc(OC[C@H]2[C@@H]3CC[C@H](C3)N2Cc2ccncc2)c1 |
70,739,988 | O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ccc2cccc(F)c2n1 |
70,852,004 | CCC[C@H]1C(=O)N(CCOCc2ccccc2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1 |
69,931,314 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCc1cccc2ccccc12 |
20,817,266 | CN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccco5)c(F)c4)c4c(N)ncnc43)CC2)CC1 |
59,716,835 | O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(N3CCC(O)C3)c(-c3ccc(Cl)cc3)cnn12 |
53,778,804 | CO[Si](C)(COC(C)=S)OC |
8,092,991 | CC[C@@H](C(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1)c1ccccc1 |
162,079,750 | Cc1ccc(N)cc1-c1cnc(Cl)c(C#N)c1.Cc1ccc(N)cc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1 |
21,899,983 | O=C(O)c1ccc(-c2ccccc2CSCCOc2ccccc2)cc1 |
98,221,435 | Cc1cccc(C(=O)NCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 |
57,676,992 | CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(CC)C(=O)Sc2nnc(CC(=O)OCCC)o2)c2ccccc2c1O |
54,580,465 | CC(C)(C)NC(=O)NS(=O)(=O)c1cnccc1NC(C)(C)c1ccccc1 |
163,622,475 | N#COc1ccc(N=C=O)cc1.Nc1ccc(N)cc1 |
100,403,964 | CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 |
157,809,984 | CC=CC(C)C.CC=CO |
117,863,372 | CCOC(=O)c1nn(-c2ccccc2Cl)c(-c2noc(-c3cccc(C)c3)n2)c1Cl |
256,756 | Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12 |
158,864,207 | COc1cc(-n2cccn2)ccc1-c1c(C)nn2c(C(=O)N(C)C)cc(C)nc12.COc1cc(-n2cccn2)ccc1-c1c(C)nn2c(C(=O)O)cc(C)nc12 |
69,764,104 | C[C@H](c1ccc(F)cc1COC(=O)NCCc1ccccn1)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |
88,492,254 | CC(CCC(=O)O)[S+](C)C |
87,162,303 | BrC1C=C2C(=Cc3ccc[c-]c32)S1.Cl.Cl.S=[Zr+2].[c-]1cccc2c1Cc1ccccc1-2 |
26,870,245 | CCOC(=O)c1ccc(NC(=O)COc2ccccc2[C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1 |
70,433,982 | CCC(=O)NCC(=O)NCC[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@@H]1O2 |
67,302,019 | CN1CCN(c2cc(-n3c(=O)[nH]c4ccccc43)nc(N)n2)CC1 |
161,338,950 | C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3.[Ar] |
70,397,150 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@]2(CO)C(=O)CC[C@@H]12 |
121,485,824 | CC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCCOCCC(=O)O)c3C[C@H]2C[C@H]1O |
88,756,988 | CCC(CCC(C)CO)C(O)CCCCO |
167,261,403 | Cc1nn(-c2ccccc2)c(C)c1-c1c2ccccc2c(-c2ccccc2)c2cc(-c3ccc4c(-c5c(C)nn(-c6ccccc6)c5C)c5ccccc5c(-c5cccc6ccccc56)c4c3)ccc12 |
137,471,474 | CC[C@@H]([C@H](C)OC(=O)OC(C)OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O |
21,175,845 | C[C@H](NC(=O)COC(=O)CCN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1 |
54,673,201 | O=S(=O)(N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21)c1ccc(Cl)cc1 |
8,437,266 | CCc1nc(S/C(=C\c2cccc(OC)c2)C(=O)O)n[nH]1 |
146,222,074 | Cn1ncc(N2C(C(N)=O)=CSC2c2ccc3c(c2)CCO3)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 |
92,871,488 | Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NCC[C@H](C)N4CCCC4)CC3)s2)cc1 |
89,207,929 | CC/C(C)=C1\Sc2ccccc2N1C |
157,108,498 | O=C1COC[C@H]([C@@H](O)c2ccccc2)N1.O=C1COC[C@H]([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)N1.O=C1COC[C@H]([C@H](O)c2ccccc2)N1.O[C@@H](c1ccccc1)[C@H]1COCCN1 |
170,968,072 | C/C(=N/O)c1cc(C)c(-c2cc3cnc(NC(=O)OF)cc3n3ccnc23)cn1 |
123,336,802 | CNCCc1cccc(C(Nc2ccc(C#N)cc2)C(=O)N(C)Cc2cc(N)cc(F)c2OCF)c1 |
88,843,385 | CCOC(=O)C=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C(C)C)c1 |
3,561,468 | CCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)Nc1c(C(C)C)cccc1C(C)C |
16,684,262 | CC(C)(C)N([GeH2]N(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C |
21,317,293 | C=CCc1ccc(SC(C(=O)O)C(C)C)cc1 |
53,993,905 | CC(C)(C)[Si](C)(C)OCCC1CN(C(=O)C(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O |
54,660,867 | CCCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCN(C)CC1 |
157,156,343 | C1COCCO1.C=C[P+](c1ccccc1)(c1ccccc1)c1cccc2ccccc12 |
63,933,105 | CC(C)(O)CNCc1c(Cl)cccc1Cl |
10,945,377 | CC(=O)CC(CC(=O)c1ccccc1)c1ccccc1 |
164,006,818 | CCN1CCN(C(=O)NCC2=CCC(C(=O)Nc3cc(-c4ccco4)ccc3N)C=C2)C(=O)C1=O |
90,433,184 | C[C@H](OC(N)=O)[C@@H](O)C1=C(Cl)CCC(Cl)=C1 |
17,190,958 | CCc1noc(C)c1C(=O)NC1CCC(C(C)(C)C)CC1 |
124,095,527 | CC(=O)Nc1cc(C(=O)NC(C)C2=CC(Cl)=C(C[C@@H](C)F)C2)ccn1 |
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