CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
29,090,357 | CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 |
75,357,845 | Brc1nc(Br)n(CCC2OCCCO2)n1 |
549,087 | COC(=O)NC1C=CCC1 |
132,228,918 | N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1cccc(-n2c3ccccc3c3c4c(ccc32)sc2c(C#N)cccc24)c1 |
143,346,804 | CCC1CCC2C(C1)C1C(C)C21.CCCCCCC(C(C)C)C(C)CC |
70,985,325 | CC1c2cc(S(=O)(=O)N3CCC(F)(F)CC3)ccc2OC1C(=O)NC1CC1 |
68,556,771 | Nc1ccc2c(c1N)C(=O)OCCCCCCOC2=O |
21,131,149 | CN1C(=C/C=C/C=C/c2n(C)c3ccccc3[n+]2C)N(C)c2ccccc21 |
54,686,695 | COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(C(=O)Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)s4)c(=O)oc3c2C)OC1(C)C |
7,014,728 | CCCCOc1ccc(N2C(=O)C[C@H](Cl)C2=O)cc1 |
1,449,350 | Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 |
118,143,382 | C=C(C)C(=O)NCCCNC(=O)CCCCCCS |
97,621,348 | CCS(=O)(=O)[C@](Cl)(I)C(=O)c1ccc(F)cc1 |
509,604 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2nc(NCCN(C)C)sc2c1 |
167,605,901 | Cc1oc2c(c1C(=O)NCCCN1CCCC1)C(=O)c1ccccc1C2=O.Cc1oc2c(c1C(=O)NCCCn1cccc1)C(=O)c1ccccc1C2=O |
127,199 | O=c1o[nH]c2c1CNCCC2 |
126,193,994 | COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Br)c1OCc1ccc(C)cc1 |
129,247,529 | CC(O)COC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1 |
680,307 | CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC2CCCC2)cc1 |
161,341,444 | Cc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCOCCN3C(=O)C=CC3=O)ccn2)c1.Cc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCSSc3ccccn3)ccn2)c1.Cc1ccnc(-c2cc(C(=O)NC(CS(=O)(=O)O)C(=O)NCCCCC(=O)NCCSSc3ccccn3)ccn2)c1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.O=C(CCCCNC(=O)C(CS(=O)(=O)O)NC(=O)c1ccnc2c1ccc1cccnc... |
156,075,052 | CNCCNC(=O)[C@@H](C)Nc1nc2ccccc2c2nc(-c3ccc(OC)cc3)nn12 |
11,254,255 | N[C@@H](CC/C=C/C=O)C(=O)O |
25,059,911 | C=CCn1nnnc1C(NCCCn1ccnc1)c1cc(C)c(C)cc1C |
58,860,916 | CC(C)(C)OC(=O)N1CCC(=C(c2ccc(Br)cc2)c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1 |
68,390,788 | C[C@H](C/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
138,529,828 | C=C(CO)C(=O)OCC(COC(=O)C(C)CO)c1ccc(C(F)(F)C(F)(F)C(C)CCC(C)CCCCC)cc1 |
87,500,038 | CCCCCOC(=O)C=S(=O)=O |
69,919,721 | O=C(Oc1cccs1)C(F)(F)F |
1,122,021 | CC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1 |
123,390,704 | CC1=NC2=CC=CC(C)C2S1 |
15,633,368 | S=C=Nc1ccc2nc[nH]c2c1 |
168,108,944 | C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C4CN(C)C4)cccc3S(C)(=O)=O)c3nc(-c4cnccc4Cl)c(F)cc23)[C@@H](C)C1 |
4,280,959 | CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)(C(C)C)C(C)C |
22,940,283 | COC(=O)C[C@@H](N)CSc1ccccc1 |
3,147,844 | CC(C(=O)N1CCc2ccccc2C1)N(c1ccccc1)S(C)(=O)=O |
141,077,610 | COc1ccc(OCCN(C(=O)C2=CCC3CCCC2C3)C2CC2)cc1 |
18,092,883 | Cn1cccc1C(=O)NNS(=O)(=O)c1ccc2c(c1)CCCC2 |
136,347,216 | O=CCCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc21 |
89,472,492 | C=C1[C@H](C)C[C@@]2(C)N=NC[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C |
163,512,307 | CC#CC(=O)N1CCC(c2nc(-c3ccc(C(O)Nc4cc(C5CC5)ccn4)cc3)n3c(N)ncnc23)C1 |
729,202 | CCOc1cc2c(cc1OCC)[C@H](c1cccc(C)n1)NCC2 |
86,751,826 | CC(=NOCCOc1ccc(CC2SC(=O)NC2=O)cc1)c1cccc(Cl)c1 |
99,633,022 | CC1(C)C[C@@H](N[C@H]2CCOC2=O)C(C)(C)O1 |
157,202,667 | CC1(C)c2ccccc2-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c(-n3c4ccccc4c4cc5ccccc5cc43)nc21.c1ccc(-n2c3ccccc3c3cc(-c4nc5c(nc4-n4c6ccccc6c6cc7ccccc7cc64)oc4ccccc45)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4nc5c(nc4-n4c6ccccc6c6cc7ccccc7cc64)oc4ccccc45)cc32)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4nc5c(nc4-n4c6ccccc6c6cc7ccccc7cc64)sc4ccccc45)... |
156,115,242 | CC(C)(C)ON(C=O)C1(OC=O)CCCC1 |
98,049,503 | C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 |
126,021,310 | COc1cc(/C=N/c2ccc(Cl)cc2)ccc1O[C@@H](C)C(=O)O |
24,986,216 | CC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cc(Cl)cc(Cl)c4)c3)N=C(N)N(C)C2=O)c1 |
16,260,312 | O=C(Cn1nnc(-c2cccs2)n1)OCc1cc([N+](=O)[O-])cc2c1OCOC2 |
56,842,509 | Cc1c2ccccc2cc2oc3ccccc3c12 |
169,930,078 | CC1(P)CCN(c2nccc(-c3ccccc3F)c2NC(=O)c2cnc(OC3(C)CC3)nc2)C1 |
155,661,436 | COc1ccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3ccc(C)c(NC(=O)Nc4cccc(OS(=O)(=O)c5ccc(OC)cc5)c4)c3)c2)cc1 |
59,186,615 | COC1(Cc2ccccc2F)CCC(N2CCN(/C(N)=N\S(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)CC2)CC1 |
50,801,260 | O=C(CCc1nc(CS(=O)(=O)c2ccccc2)no1)NCCN1CCOCC1 |
167,454,978 | C=C(F)C(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc4c3N(S(C)(=O)=O)CCC4)n2)c(OC)cc1N(C)CCN(C)C |
52,509,314 | Cc1csc(NC(=O)[C@H]2CCCN(Cc3nc4ccccc4n3C)C2)n1 |
165,053,664 | C1CNC1.CCOC(=O)C(CC(C)(C)C)n1cc(CC=O)c(C(F)(F)F)cc1=O.CCOC(=O)C(CC(C)(C)C)n1cc(CCN2CCC2)c(C(F)(F)F)cc1=O |
155,780,078 | Fc1ccc(C2CC2c2cnc(-c3ncccn3)nc2)cc1N1CCCCC1 |
100,375,820 | CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O |
126,167,916 | N#Cc1c(N=Cc2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)oc(-c2ccccc2)c1-c1ccccc1 |
22,992,191 | CCCCCCCCCCCCCCCCOc1nc2ccc([N+](=O)[O-])cc2c(=O)o1 |
145,146,938 | COc1ccc(NC(=O)NC2NC(C)CC(NCCC3CCCCN3)N2)cc1 |
71,020,544 | CCc1c(Oc2ccc(C#N)cc2)c(OC)nn1C(=O)OC(C)(C)C |
140,131,122 | CN1CCC(c2ccc(Cl)cc2)c2ccccc2C1OC(=O)/C=C\C(=O)OC#N |
130,501,926 | [N-]=[N+]=Nc1noc2ccccc12 |
160,960,408 | CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(C)C=[W]=Nc1c(Cl)cccc1Cl.CC(C)(O)C(F)(F)F.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)C.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)C.CC(C)c1cccc(C(C)C)c1N=[Mo]=CC(C)(C)C.Cc1ccc(C)[nH]1.Cc1ccc(C)[nH]1.Cc1ccc(C)[nH]1.Cc1ccc(C)[nH]1.Cc1ccc(C)[nH... |
46,320,730 | O=C(NCCCc1ccccc1)c1ccc(Nc2ccc(-c3ccc(F)cc3)nn2)cc1 |
141,709,983 | FC(F)(F)c1cnc(OCc2ccccc2)nc1Nc1ccccc1I |
19,833,027 | Nc1ccc(-c2cc(OCC(=O)N3CCOCC3)c3c(C(F)(F)F)cccc3n2)cc1 |
11,232,992 | CCC(C)(C)C(N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1 |
148,493,959 | Cn1c(Cc2cc(CNC(=O)C3(C)CCCC3)ccc2Cl)nc2cc(C(=O)NCC3CCCCC3)ccc21 |
168,738,201 | c1ccc2c(c1)ccc1ccc(-c3ccc(N(c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c4ccc5c(c4)sc4cccnc45)cc3)cc12 |
160,973,127 | Clc1cccc(Cl)n1.Clc1cccc(Nc2ccc(Oc3ccccc3)cc2)n1.Nc1ccc(Oc2ccccc2)cc1 |
121,480,340 | C=C1CCc2cc(N3CCOc4ncnc(N)c4C3=O)ccc2N1CCC |
2,630,813 | C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCC2=O)c1 |
118,973,417 | C=C(/N=C\N=C\N(C)C(C)CCOC)NC(C)C |
89,153,643 | FCCc1c[nH]c2cc(F)c(F)cc12 |
19,796,983 | CCCC(=O)OC(C)Oc1ccc(C(N)=O)cc1 |
166,923,002 | CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC=O)CCCN(N)/C=C\N |
161,129,217 | CC(=O)c1ccc(-c2cc(Nc3ccc(C)cc3)ncn2)cc1.CCC(=O)c1cccc(-c2cc(Nc3ccc(C)cc3)ncn2)c1.Cc1ccc(Nc2cc(-c3cccc(C(=O)N4CCCCC4)c3)ncn2)cc1.Cc1ccc(Nc2cc(-c3cccc(C(=O)Nc4ccccc4)c3)ncn2)cc1.Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1.Cc1ccc(Nc2cc(-c3cccnc3)ncn2)cc1 |
167,633,279 | C.CC(C)(C)Cc1c[nH]c2ccccc12.CC(C)(C)Cc1ccc(-c2ccccc2)cc1.CC(C)(C)Cc1ccc2ccccc2c1.CC(C)(C)Cc1cccc2ccccc12.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1nc2ccccc2s1.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1ccccc1 |
152,786,873 | c1ccc2c(c1)CC1(CCNCC1)/C(=N/Cc1ccccc1N1CCCC1)N2 |
88,363,120 | CCN(CC)CCCNc1ccc(/C(=C(\Br)c2ccccc2)c2ccccc2)cc1 |
46,890,987 | CC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc12 |
144,290,694 | [H]/N=C/C(CC)C1CC=NC1 |
164,139,687 | CCC/C=C/OC(F)(F)F |
53,921,059 | O=C(O)CCCCCCCCCCSc1ccc(O)cc1 |
51,666,906 | COc1ccc(CN(CC[C@@]2(c3ccccc3)C[C@H](C)N(C)C[C@H]2C)C(C)=O)cc1OC |
51,106,066 | COc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)C1CCC1 |
137,089,373 | COc1cc(/C=N\NC(=O)[C@@H]2[C@H]3CCCC[C@]32C)cc(I)c1O |
154,428,582 | Cc1ccc(-c2ccccc2C(=O)Nc2ccc(C(=O)N3C[C@H]4C[C@H](F)CN4c4ccccc43)cc2)cc1 |
158,307,284 | COc1nc2c(=O)n(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n1-c1ccccc1.COc1nc2c(=O)n(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n1-c1ccccc1.O=c1c2nc(Br)n(-c3ccccc3)c2nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
15,093,549 | CCCCCC(Cl)CP(=O)(OCCCl)OCCCl |
13,074,880 | C1CC2CCCC(C1)CC2 |
156,347,159 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC[C@H](N(C)C)CC1)C(=O)N1CCC[C@@](O)(N1)C(=O)OCC(C)(C)C2 |
161,244,356 | COCC(=O)N(C)CCCN(C)C(=O)c1ccc(CN(C)CCCCCC(=O)N(C)CCN2CCC(OC(=O)Cc3ccccc3-c3ccccc3)CC2)cc1.C[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2 |
59,274,614 | C/C(=C(/OC(C)C)c1nc(C)cs1)C(C)C |
122,584,408 | CCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(F)cc3)c2c1)c1cccs1 |
95,615,114 | C[C@H](NC(=O)NCc1cccnc1)c1nc(-c2ccccc2)cs1 |
135,145,356 | CNCCC(Oc1cccc2cnccc12)c1ccncc1 |
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