CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
164,556,571 | CC(Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NSCCN(C)C)c3)cc12)c1ccccc1 |
135,244,235 | CC/C(=C\C(ONC)=C(C)C)COc1ccc(Cl)c(Cl)c1 |
136,886,604 | C[C@@H](C(=O)NC1CCCCC1)[S@+]([O-])Cc1nc(C(F)(F)F)cc(=O)[nH]1 |
139,970,216 | FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CNCCc4ccccn4)cc3)co2)cc1 |
127,028,974 | COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc([S+](C)[O-])cc2)cc(OC)c1OC |
90,049,626 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H](NC(=O)[C@H](CCc2ccccc2)NC(=O)Cc2csc(CCCC(=O)N(C)C)n2)CC1C)C(=O)[C@@]1(C)CO1 |
57,505,863 | CCOC(=O)CCN1CCc2c(ccc(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)c2C)C1 |
170,419,752 | Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(c1cn[nH]c1)[C@H](CC(C)(C)C)CO2 |
169,598,494 | CC(=O)c1cn(CC(=O)N2C3C[C@]3(C)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cnc4cc(C5CC5)nn4c3)cc12 |
71,937,875 | CCc1cc(NCC2CC2)nc(-c2ccc([N+](=O)[O-])cc2)n1 |
57,640,700 | [C-]#[N+]c1ccc(-n2cc(CNC(=O)c3ccc(Cl)s3)cn2)cc1 |
92,604,034 | C[C@H]1CN2CCC[C@H]2CN1Cc1cn(C)c2ccc(F)cc12 |
2,107,532 | CCCSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OC)cc1 |
97,201,204 | COCCN1CCC2(CC1)C[C@H](c1ccccc1)CN(C1CC1)C2 |
70,828,028 | COc1ccc2nc(-c3ccc(NCC(O)CNc4ccc(-c5nc6ccc(OC)cc6s5)cc4)cc3)sc2c1 |
140,594,792 | CCOC1NCC(Cl)CC1C1(O)C(N)=NC2CCC(Cl)CC21 |
125,089,699 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2cc(Cl)ccc2C)cc1 |
30,463,091 | O=C(C1CCC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 |
154,063,366 | COC(=O)NCCCC(O)(c1cccc(Cl)c1-c1cccc(C)c1)C1CCCN(C(=O)Cc2cccc(CN)c2)C1 |
89,630,388 | C=C1C=C[C@]2(C)C(=C1)CC[C@@H]1[C@H]3C[C@H](C)[C@@](O)(C(=O)COC(=O)NCCSSCCC)[C@]3(C)C[C@@H](O)[C@]12F |
126,760,674 | NC(Br)c1ccccc1NC(=O)c1c(Cl)cccc1C(F)(F)F |
21,850,487 | NC(=O)c1nnc(SCCC=C(F)F)o1 |
167,118,257 | Cc1ccc(C(=O)Nc2cccc(C(C)(C)O)c2)cc1Nc1nc(-c2cncnc2)nc2c1cnn2C |
164,879,209 | Cc1noc(C)c1N1CCN(c2cc(C(=O)O)ccc2F)CC1 |
169,074,858 | CSc1ncc2c(n1)N1CCN=C1C(c1c(C)ccc(N)c1F)=C2 |
57,401,880 | O=C(N[C@H](COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1)Cc1ccccc1)c1ccccc1 |
145,147,807 | CC(C)NC(=O)c1cc2c(cc1F)SC[C@H](NC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1F.O=C=O |
137,408,528 | NC(=O)c1cccnc1Oc1ccc(CC(=O)O)cc1F |
45,881,683 | O=C(NCc1cccc(F)c1)NC1CCC(O)CC1 |
141,604,595 | COc1cc(C=CC(=O)c2ccccc2)c(O)c(OC)c1OC |
141,172,868 | OC1CN(Cc2cc(F)c(F)c(F)c2)CCO1 |
140,079,171 | CCC(CC(=O)N(C)Cc1ccccc1)N(C)C(=O)OC(C)(C)C |
78,878,897 | O=C(COc1ccccc1OCCO)Nc1cccc(C(F)(F)F)c1 |
69,407,724 | CCCCCCCCCCCCC(C)n1ccnc1C(CC)CCCCC |
93,289,002 | CCNC(=O)[C@H]1CCN(c2cccc(Br)c2)C1=O |
14,274,304 | Cc1cc(O)c(C2CCCC2)cc1CCC(c1cc(C2CCCC2)c(O)cc1C)c1cc(C2CCCC2)c(O)cc1C |
69,039,959 | CCCCC(C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)n1c(=O)n(Cc2ccccc2)c2ccccc21 |
125,523,223 | CC(C)[C@@H](c1cccnc1)n1cnc2cnccc2c1=O |
89,658,443 | CCC1(CC)O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)[C@H](F)[C@@H]1C |
59,377,619 | Cc1ccc(-c2cc(C)n(CC(C)O)n2)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1 |
163,982,418 | c1ccc(-c2nc3c(ccc4c(-c5ccc(-c6ccc(-c7cc(-c8ccccn8)cc(-c8ccccn8)c7)c7ccccc67)cc5)nc5ccccc5c43)o2)cc1.c1ccc(-c2nc3c(ccc4c(-c5ccc(-c6ccc(-c7ccc8ccc(-c9ccccn9)nc8c7)c7ccccc67)cc5)nc5ccccc5c43)o2)cc1.c1ccc(-c2nc3c(ccc4c(-c5ccc(-c6ccc(-c7ccc8ccc(-c9ccccn9)nc8c7)cc6)cc5)nc5ccccc5c43)o2)cc1.c1ccc(-c2nc3c(ccc4c(-c5ccc(-c6ccc7c8... |
95,070,789 | CCOC(=O)c1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(C)cc3)s2)cc1 |
87,371,397 | O=C1c2c(O)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cl |
141,179,207 | CC(C)(O)CCc1ccc2c(c1)c1cc(Cl)ccc1c1nc[nH]c21 |
89,741,296 | Cc1cc(OCc2ccc(C#N)nc2)ccc1N(C)c1cc2c(cn1)ncn2C |
147,153,411 | CC1(C)c2ccccc2-c2ccc(N(C3=CCC(c4ccc5c(c4)c4c6oc7ccccc7c6ccc4n5-c4ccccc4)C=C3)c3ccc(-c4ccccc4)cc3)cc21 |
153,469,906 | C=C1C=CC(C2=Cc3cc(OCc4ccc(OC)cn4)ccc3C2)=CC1 |
140,282,239 | C=CCc1nc(CNC(=O)C(=C)C)c(-c2ccccc2)n1CC=C |
88,194,093 | C[P+](c1ccccc1)(c1ccccc1)c1ccccc1-c1ccccc1F |
9,882,593 | CC1=NCCN1CCOC(c1ccccc1)c1ccccc1 |
7,568,493 | N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O |
170,766,229 | C/C=C(\C)Cn1c(CCCC)nc2c(N)nc3cc(C(=O)OC)ccc3c21 |
97,868,308 | Cc1[nH]nc(CN2CCC[C@H](C(=O)c3ccccn3)C2)c1Cl |
20,974,694 | Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc2c(c1)OCCO2 |
91,780,307 | Cc1cccc(OC(C)(C)C(=O)NC2CC(c3nnc(CO)n3C)C2)c1C |
90,384,205 | CC(=O)COc1cc(-c2ccc(OCc3cccc(C(=O)N4CCC[C@H]4C(=O)O)c3)cc2)cc(F)c1F |
129,461,973 | CCCn1nc2c(cc1=O)CN([C@@H](C)C(=O)NC[C@H]1CCCO1)CC2 |
68,577,364 | C[C@H]1C(=O)CCN1C(=O)O |
130,383,854 | CC(NC(=S)NC(=O)c1ccccc1)C1CCOCC1 |
97,625,022 | C[C@@H]1CN(c2ncnc3c2cnn3CCN)C[C@@H](C)O1 |
71,364,377 | CN1CCn2c(ccc2[N+](=O)[O-])C1=O |
118,398,017 | N#Cc1ccnc(-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cn2)c1 |
86,763,807 | CC1=C(c2cccc(F)c2)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21 |
163,585,615 | C=CCC(/C=C/O)/C=C1\CCN(c2cccc(N3CCOCC3)c2)C1NC(=O)N(C)CCOC |
68,843,067 | C[C@H](N)[C@@H](c1cc(F)cc(F)c1)C(F)(F)F |
132,093,831 | CCCCCc1ccc(Sc2ccc(CCCCC)o2)o1 |
98,280,284 | CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c2)N3)C1 |
142,821,124 | C1=CC=C(c2ccc3ccccc3n2)CC=C1 |
42,613,700 | CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCC4(O)CC(CN)C4)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN)OC[C@]1(C)O |
118,420,401 | CC(Cl)C(=O)N1CCC[C@H](n2cnc3c(N)nc(Nc4ccc(N5CCOCC5)cc4)nc32)C1 |
2,178,386 | C[C@H](C(N)=O)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O |
68,820,899 | C[C@H](NN(C(=O)Cc1cccs1)C(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O |
139,412,821 | CCc1cc(-c2ccc3c(c2)CCC3NC(=O)c2ccnc(C)c2)no1 |
129,413,673 | CO[C@H]1CCN(Cc2noc(C3CC3)n2)[C@@H](CN)C1 |
887,839 | O=C(Nc1cccc(NC(=O)c2cnccn2)c1)c1cnccn1 |
139,565,316 | COc1ccc(Nc2ncc(F)c(Nc3cccc([N+](=O)[O-])c3)n2)cc1F |
158,528,818 | C.C.C.C.Cc1ccc(-c2nc(C)c(CCl)s2)cc1.Cc1ccc(-c2nc(C)c(COc3ccc([C@H](CC(=O)O)c4ccon4)cc3)s2)cc1.O=C(C[C@@H](c1ccc(O)cc1)c1ccon1)N1C(=O)OC[C@@H]1Cc1ccccc1.O=COO |
40,461,052 | CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cn(CC)c3ccccc23)sc2c1CCCC2 |
68,896,578 | CN(CCn1cccn1)C(=O)N1CC(c2cc(F)ccc2F)=CC1c1cccc(O)c1 |
157,177,232 | C.C.C.C.C.C.CC.CCc1ccc(CC)c2c1=NCN=2 |
143,494,795 | C=C1[C@@H](NC(=O)[C@@H]2C[C@H](O)CN2Cc2cccc(-c3cc(C(=O)NC45CC4c4ccccc4N(C)C5)cc(N(C)C)c3)c2OC)C[C@H]2C[C@@H]1C2(C)C |
94,078,423 | COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCO2)cc1OC |
21,094,983 | CP(c1cc2ccccc2[cH-]1)c1cc2ccccc2[cH-]1.[F-].[F-].[Hf+4] |
143,379,454 | CCC(C)NC1=C(Cl)C=CCC(C#N)=C1 |
141,234,060 | O=S(=O)(N1CCCC1)N1CCOCC1(S(=O)(=O)C1CO1)S(=O)(=O)N1CCC1 |
159,293,570 | OC[C@H](Cc1cccnc1)N(Cc1ccccc1)Cc1ccccc1.S |
153,421,268 | Cc1cnc(Oc2[c-]c(-c3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)ccc2)cc1C.[Pt+2] |
118,665,339 | Cc1nc(N)ccc1CNC(=O)c1ccnc(Cc2nc3c(S(C)(=O)=O)cccc3cc2F)c1 |
153,382,666 | C#C.C=CN1C=CC(c2ccc(/C(C)=C/C(/N=N/C)=C(\C)CC3CC(C)(C)NC(C)(C)C3)c(O)c2)=C/C1=C/C |
44,458,944 | c1ccc(CN2CCC3C(=C(c4ccccc4)c4ccccc43)C2)cc1 |
2,205,037 | CCOC(=O)c1ccc(NC(=O)NNC(=O)C[C@@H](C)O)cc1 |
142,276,618 | CS(=O)OCC1CN(c2cc(F)c(C3=CCS(=O)(=O)CC3)c(F)c2)C(=O)O1 |
88,854,866 | COc1ccccc1C1(C=O)CCN(C(=O)OC(C)(C)C)CC1 |
53,416,251 | Cc1ccc(-c2cccc(F)c2)n1-c1ccc(C(C)C)cc1 |
88,521,926 | CC(C)(C)OC(=O)C1(O/N=C(\C(=O)NC2(C)C(=O)N3C(C(=O)O)=C(N4CCc5cc(O)c(O)cc5C4)CS[C@H]32)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CC1 |
155,009,595 | C=C(c1ccc(Br)c(C)c1)C(Br)C(=O)OCC |
58,603,339 | O=S(=O)(c1ccc(-c2[nH]c3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1)N(CCO)CCO |
153,821,399 | N#CCCCc1ccc(Br)cc1-c1ccccc1Cl |
88,587,243 | C=C(/N=C(N)\N=C(/N)c1noc(C2CN(CC(F)(F)F)C2)n1)N(C)c1ccccc1 |
145,592,878 | COc1ncc(-c2ccc3ncnc(-c4cncc(C(=O)N5CCCCC5)c4)c3c2)cc1C(F)(F)F |
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