CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
145,742,286 | Brc1c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 |
140,945,019 | CC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)N1CCN=C1Nc1ccc2nccnc2c1Br |
155,303,030 | O=C(O)CN(CCOc1ccc(Cl)c(F)c1)C1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC12 |
146,293,898 | O=C(NC/C(F)=C1\COCc2cnn(-c3cccc(C(F)(F)F)c3)c21)NS(=O)(=O)c1ccc(Cl)cc1 |
136,714,694 | COc1ccccc1-c1nc(-c2ccccc2O)no1 |
160,618,013 | C=C(CN1CCC(c2ccc3ncc(-n4cc(-c5cc(C(=O)NC6CC6)c(F)cc5C)cn4)n3c2)CC1)N(C)C |
1,038,785 | CC(=O)OC1=C(C)C(=O)O[C@@H](c2ccc(Br)cc2)C1(C)C |
90,850,141 | COCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(F)c(F)c4)n3)[nH]2)OC1 |
53,250,623 | COc1cc(C(C)(C)c2cnc(SCc3c(F)cc(S(=O)(=O)NCCCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)ccc1Cl |
163,282,233 | CCCCN1CC(C)c2c1ccc1c(C(F)(F)F)cccc21 |
44,337,822 | CCCCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 |
89,119,090 | CC(=O)CC[C@](CCCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1)(COCC(C)=O)COCC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@H]3N(S(=O)(=O)c4cccnc4)CSC3(C)C)C(=O)O)cc2)CC1 |
165,389,495 | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)Nc3ccc(OCc4ccccn4)c(Cl)c3)[C@H]2CC1 |
125,915,738 | CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1OCC |
57,499,096 | C#CCOc1cccc(C(=O)Cn2c(=O)c3c(nc(N4CCCC(N)C4)n3CC=C(C)C)n(C)c2=O)c1 |
23,595,908 | Nc1nc(-c2cccc3c2OCO3)cs1 |
54,098,971 | CCN(CC)CCCN(CC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1F)C(=O)O |
162,349,148 | O=S(=O)(CC1=CS1)c1ccc(Oc2ccccc2)cc1 |
68,789,743 | CCCC[Sn](CCCC)(CCCC)c1cnc(-n2cnc(C)c2)c(OC)n1 |
90,250,599 | C/C=C\CCN(CC)CC(O)CN |
160,609,337 | CC(C)c1cc(C2CC2)ccn1.CC(C)c1cc(C2CC2)cnn1.CC(C)c1cn(C2CC2)nn1.CC(C)c1ncc(C2CC2)[nH]1 |
92,425,825 | CC(C)c1cc(C(=O)N2[C@@H]3CC[C@H]2CC(O)(c2ccnn2C)C3)on1 |
146,627,091 | CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3ccc(F)cc3)nc12 |
57,080,096 | CC(C)C(O)S1(n2ccnc2)C=CC(c2ccccc2)=C1 |
139,518,669 | CCCN(CCCCCOC(C)C)CCOc1ccc(C)cc1 |
132,069,179 | Cc1ccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc4-c4ccccc43)cc2)cc1 |
40,742,954 | CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NCc1ccccc1OC |
155,526,436 | NC1=NC(c2ccccc2O)c2sc3ccc(Cl)cc3c2N1 |
69,985,221 | Cc1c(N)nc[n+](C/C=C/C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)c1N |
161,870,362 | CC1CCCO1.CC1CCCO1.CCOC(=O)C(F)(F)Br.CCOC(=O)C(F)(F)C1(O)CCCCC1.COC(=O)C(F)(F)C1(OC)CCCCC1.COC1(C(F)(F)C(=O)O)CCCCC1.COS(=O)(=O)OC.NO.NO.O=C(O)C(F)(F)C1(O)CCCCC1.O=C1CCCCC1 |
59,360,891 | CCOC(=O)N1CCC(Nc2ncc([N+](=O)[O-])cc2N)CC1 |
58,830,144 | CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC(=O)O)CC1 |
125,590,903 | O=C(COc1ccc(N2C[C@H](C(=O)NCCCN3CCOCC3)CC2=O)cc1)Nc1ccc(F)cc1 |
169,966,468 | CC1(C)c2cc3ccccc3cc2C2=CC=NC(Br)C21 |
141,302,003 | Cc1nc(S(C)(=O)=O)nc2[nH]c(=O)cc(C(C)C)c12 |
117,746,557 | Cc1nn(C)c(C(=O)N(C)c2ccc(F)c(CN)c2F)c1C(F)(F)F |
9,554,435 | O=C(CCc1ccc(O)cc1)N/N=C/c1ccc2c(c1)OCO2 |
42,561,211 | C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)N1CCOCC1 |
11,754 | CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C |
160,349,382 | CC(=O)CCc1nc(C)c(C(C)C)c(N2CCOc3c(C)cc(-c4cnc5sc(N)nc5c4)cc3C2)n1 |
118,374,985 | O=C(O)c1ccc([C@H]2C[C@H]2c2ccc(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)cc2Cl)cc1 |
42,382,112 | C1CCCN(c2nc3nonc3nc2NC[C@H]2CCCO2)CC1 |
59,653,620 | CC(O)CC(C)O.[Rh].c1ccc(-c2cccs2)nc1 |
97,814,438 | CC1([C@H]2CCCN(CCn3ccnc3)C2)OCCO1 |
40,853,063 | COC(=O)C[C@H](NC(=O)CCl)c1cccc(F)c1 |
71,451,553 | C[C@@H]1C[C@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)O)[C@H]2CC[C@@]1(OC(=O)CC(=O)O[C@]12CC[C@@H]4[C@](CC[C@H]5[C@@]4(C)CCC[C@@]5(C)C(=O)O)(C[C@@H]1C)C2)C3 |
156,674,340 | O=P(O)(O)OCC(CNF)COP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCCOP(=O)(O)OCC(CNF)COP(=O)(O)OCCOP(=O)(O)OCC(CO)CNF |
157,178,296 | Cc1ccc(CC(=O)c2cc([C@@H](C)CC(=O)c3cnn4ccccc34)no2)cc1C(F)(F)F |
117,893,033 | CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1C |
138,540,176 | Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccn(C)c7)scc6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1 |
87,264,100 | CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(F)(F)F)c(N2CCNCC2)n1 |
100,474,586 | CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 |
70,570,625 | C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)C(=O)N([Si](C)(C)C(C)(C)C)C1CC(=O)O |
167,113,150 | C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](C6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C |
140,145,569 | O=C(Cl)c1cccc2c1-c1ccccc1-2 |
166,965,487 | Cn1cc([C@@]23C[C@]2(C(=O)Nc2cc(C(F)(F)F)ccc2F)[C@H]2C[C@H](O)[C@@H]3O2)c(C(F)(F)F)n1 |
893,860 | O=Cc1ccc(Sc2ncccn2)c([N+](=O)[O-])c1 |
130,266,541 | N#Cc1cccc(-c2nc(-n3c4ccccc4c4cc5c6cc(-c7cncc8c7c7ccccc7n8-c7ccc(-n8c9ccccc9c9cc%10c%11ccccc%11n%11c%12cc%13ccccc%13cc%12c(c98)c%10%11)nc7)ccc6n6c7cc8ccccc8cc7c(c43)c56)nc3ncccc23)c1 |
126,125,258 | O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 |
142,871,449 | O=C(Nc1cccc(CNc2cc(-c3ccccc3C3CC3)nc3c(Br)cnn23)c1)C1COc2ccccc2O1 |
55,291,300 | CC(C)C1CC(C(N)=O)C1 |
22,923,170 | CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)COn1nnc2ccccc21 |
153,379,683 | COc1cnn(CCO)c(=O)c1-c1ccc(/C=C/NC(=O)C2=C(Cl)CCC=C2Cl)cc1.[Y] |
53,980,753 | CCCN(CCC)[C@H]1CCc2cc3[nH]ccc3cc2[C@H]1C |
46,380,156 | Cc1nc2ncnn2c(Sc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)c1C |
53,126,372 | Cc1c(Cl)cccc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCC3)n2)cs1 |
92,420,225 | CCN1CCC[C@@H]1CNC(=O)Cn1ncc2c3oc(C)cc3n(CC)c2c1=O |
66,618,175 | CC(C)(C)OC(=O)N1CCCC(c2nc(-c3cccc4ccccc34)no2)C1 |
161,888,412 | c1ccc(-c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccccc4)c4ccc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)ccc2-3)cc1.c1ccc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(c2)C(c2ccccc2)(c2cccc4ccccc24)c2ccccc2-3)cc1.c1ccc(N(c2ccc(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc3c(c2)C(c2ccccc2)(... |
53,542,503 | CCC(CC)C(=O)NCc1c(C)nn(C)c1N1CCCN(C)CC1 |
142,461,236 | c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c7c5c5ccccc5n7-c5ccccc5O6)ccc43)nc3ccccc23)cc1 |
70,202,184 | N#Cc1ccccc1N(CC(N)=O)C1CCNC1 |
90,089,303 | c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc5c4c4c(cc(-c6cccc7c6sc6ccccc67)cc43)CC5)c2)cc1 |
166,954,493 | C=C(Nc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1)N1CCN(C)CC1 |
2,745,743 | COC(=O)c1cc2c(N)c(C(=O)c3cccc(C(F)(F)F)c3)sc2nc1C(OC)OC |
158,083,474 | c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc(-c5cccc6c5sc5ccccc56)ccc4c4c5sc6ccccc6c5ccc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4c5sc6ccccc6c5ccc43)n2)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4ccnc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)cc32)cc1 |
159,093,530 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)c3ccc(-c4cccc5c4oc4ccccc45)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc21 |
139,837,870 | C[C@H](NC(c1ccccc1)c1cccc(C=C2SC(=O)N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)c1)c1ccc(Br)cc1 |
58,047,905 | Cc1cc(I)cc(C(=O)NCc2ccccc2)c1CC(=O)c1cc(Cn2nnc(CCC(F)(F)F)n2)nn1-c1ncccc1Cl |
59,368,846 | COC(=O)c1ccc2c(c1C)N(c1ccc(O[Si](C)(C)C(C)(C)C)cc1)CCC2 |
58,161,306 | c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5cc6c(-c7ccccc7)c(-c7ccccc7)n(-c7ccccc7)c6c6ccccc56)cc4)cc3)cc2)cc1 |
41,455,052 | Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)N(C)C)cc1 |
87,493,766 | CN(C)CC1=C(c2[c-]c3ccccc3cc2)CC=C1.OC(c1ccccc1)c1ccccc1.[Cl-].[Cl-].[Ti+3] |
3,223,433 | CCOc1ccc(OCC)c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c1 |
71,693,908 | Cc1ccccc1C(=O)N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccccc1 |
98,228,096 | COc1ccc(CCNc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2[N+](=O)[O-])cc1OC |
144,282,143 | CNC(=O)Cc1ccc(-c2cccc(Cl)c2)cc1 |
9,508,453 | COc1ccc(CCNC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 |
68,295,046 | Cc1c(C(=O)O)c(Cc2ccc(C(F)(F)F)cc2)nn1C |
124,741,324 | CC(C)[C@@H]1OCCC[C@@H]1Nc1nccc(NCc2ccncc2)n1 |
20,778,408 | CC(C)c1cc(O)c(SOOO)cc1O |
72,028,894 | O=C(c1cccnc1-n1cccn1)N(Cc1ccccc1)C1CC1 |
100,221,118 | Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Cl |
134,419,058 | CCNC(=O)c1c(Cl)ccc(NC(=O)OC(C)(C)C)c1F |
140,903,686 | Clc1cnc(OC2CCOC2)nc1-n1cnc2ccccc21 |
51,364,398 | COc1cc(OC)cc(-c2noc(-c3cn(-c4cccc(Cl)c4)c(=O)c4ccccc34)n2)c1 |
141,708,280 | CCCc1ccc(C(C)(O)CC(F)F)cc1 |
153,818,889 | COc1cc2c(c(OC)c1)C(CCNC(=O)Nc1cc(C)nc3ccccc13)(Cc1ccc(OC)c(F)c1)NCC2 |
130,431,760 | O=c1ccn(CCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c(=O)[nH]1 |
59,175,109 | COc1ccc2nc(C3CCC[C@H](NC(=O)c4ccc5c(c4)OCCO5)C3)[nH]c2c1 |
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