CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
169,293,280 | O=c1c2ccccc2c2ccc3c4c2n1-c1ccc2c5ccccc5c(=O)n5c2c1B4c1c-5ccc2c4ccccc4c(=O)n-3c12 |
44,389,278 | CCNc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 |
162,500,567 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cccc(-c5ccc(-n6c7ccc(-n8c9ccccc9c9ccccc98)cc7c7cc(-n8c9ccccc9c9ccccc98)ccc76)c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)cc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c3)n2)cc1 |
87,798,228 | CC(=O)ON(Cc1cccc(OCCc2nc(-c3cccs3)oc2C)c1)S(=O)(=O)N(C)C |
136,469,469 | CCCCOCC(COc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(C)cc3)n2)c(O)c1)OC(C)=O |
25,649,058 | Cc1ccc(O[C@@H](C)C(=O)N[C@@H](c2ccccc2)c2cccs2)cc1 |
68,270,664 | Cc1cccc(Cl)c1NC(=O)c1cnc(N)o1 |
159,930,004 | CC(C)(C)[Si](C)(C)Oc1ccc2nc(C=O)ccc2c1.CCOC(=O)C1CCN(Cc2ccc3cc(O[Si](C)(C)C(C)(C)C)ccc3n2)CC1.CCOC(=O)C1CCNCC1 |
142,349,731 | CC.CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1 |
70,498,827 | CCCCC([Si]Cn1cncn1)c1ccc(F)cc1 |
141,745,315 | OC1(c2nc3c(Br)cccc3s2)CCC1 |
25,410,356 | CCOC(=O)C1=C(COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)NC(=O)N[C@H]1C |
146,777,937 | CCc1c(-c2ccc(C#N)cc2)nn(CC2CC2)c1Cc1cc(-n2nc(C)c3ccncc32)ncn1 |
59,180,229 | CCOC(=O)c1cc2c([nH]1)C(c1ccc(Cl)cc1)CC2 |
87,735,564 | CCOC(n1c(C=O)nc(-c2ccc3nc(N)n(S(=O)(=O)C(C)C)c3c2)c1-c1ccccc1)[Si](C)(C)C |
138,578,963 | CC(C)(C)CCN1CC2CC(Oc3ccc(-c4ccc5c(c4)OCO5)nn3)CC2C1 |
68,155,532 | O=C(Nc1ncccn1)[C@H](C1CC1)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5[C@H](C(=O)Nc5ncccn5)C5CC5)[nH]4)cc3)cc2)[nH]1 |
164,551,248 | C[C@@H]1CN(C[C@@H]2COc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCC6(CC5)CC(N5CCC[C@H]5c5ccccc5C5CC5)C6)cc4N4c5cc6cc[nH]c6nc5O[C@H]5COC[C@H]54)cc([N+](=O)[O-])c3N2)CCN1C1COC1 |
23,149,800 | O=C(O)N1CCN(c2ccc(F)c(C(F)(F)F)c2)CC1 |
56,758,018 | CC(=O)N[C@H](C)C(=O)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 |
153,859,162 | O=C1CCc2cccc(OCCN3CC4CCCC4C3)c2S1 |
77,088,514 | Cc1noc(CC2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)n1 |
66,698,643 | COC(=O)Nc1ccc(-c2cc(C[C@@H](NC(=O)OCc3ccccc3)N3CCOC3=O)n[nH]c2=O)cc1 |
14,754,645 | CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C(C(=O)CO)CCC12 |
156,410,830 | C#CCC(=O)Nc1cnc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1 |
164,113,193 | C[C@]12CCC(NC(=O)CN)C[C@H]1CCC1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O |
45,278,627 | COCCn1ccc2cc(-c3ccc4oc(NC5CCCCC5)nc4c3)ccc21 |
70,329,637 | CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCCCC1)c1cnc(C)cc1C |
68,682,772 | OC1CCC(C2CCC(CC3CCC(CCCC4CC=CCC4)CC3)CC2)CC1 |
70,598,448 | CCCCCCCN(CCCCCCC)c1ccccc1C |
163,715,863 | COC(COC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)OC1COC(C)(C)C1 |
136,609,271 | Nc1nc2c(nc(/C=C/c3ccccc3)n2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]2O)c(=O)[nH]1 |
60,063,081 | Nc1nc(=O)n(C2OC(CO)C(F)/C2=C\F)cc1/C=C/Br |
144,489,025 | [H]/N=C/N(/N=N/[H])c1ccc(-c2ccc3oc(C4CCNCC4)nc3c2)c(F)c1 |
57,845,522 | CCCCC[C@@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2cccc(C(=O)O)c2)cc1 |
129,419,716 | Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4Cl)N[C@@](Cc4ccccc4)(C(=O)O)[C@H]3C2=O)cc1 |
132,080,794 | c1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cc6ccc7cccc8ccc(c5)c6c78)cc4)n3)c2)cc1 |
2,263,784 | Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccccc3)C2=O)cc1 |
100,525,242 | Cc1cccc(C[C@H](Oc2cccc3ccccc23)C(=O)O)c1 |
88,394,124 | CCC1CCC(CCC(=O)Oc2cc(F)c(C(=O)OC)c(F)c2F)CC1 |
70,277,739 | COc1nccc(-c2[nH]c(C3CCC(OCCN(C)C)CC3)nc2-c2ccc(F)cc2)n1 |
97,543,223 | COc1ccc(/C=C\C(=O)NCc2ccc(CN3CCCCCC3)cc2)cc1OC |
163,938,607 | [H]/N=C1\C(Sc2ccccn2)=CC(=O)c2c(O)c3c(c(O)c21)CCC=C3 |
23,355,223 | CC(CN1CCCCC1)Nc1ccnc2cc(Cl)ccc12 |
168,290,546 | CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1 |
153,642,057 | C=C(C)C1(CCl)CC2C=CC1C2 |
69,281,035 | CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cccc(N)c1 |
163,781,581 | COc1cc(/C(N)=N/CC2CCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C |
56,824,253 | CC1CCN(C(=O)NCc2cccc(C(=O)NCCN(C)C)c2)CC1 |
71,170,702 | Clc1ccc(OCc2ccccc2)c(-c2nnc3n2C=C(Br)CC3)c1 |
126,021,287 | CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc34)c(=O)n21 |
77,231,048 | CC1C(=O)NCc2cc(Br)ccc21 |
125,517,198 | Cc1noc([C@H](C)NC(=O)N2CCN(CCc3ccccc3)C(=O)C2)n1 |
125,971,379 | COc1cccc(/C=N/NC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)c1OC |
162,349,555 | COc1ccc(C(=C=O)/C=C/c2ccc(Cl)cc2)cc1 |
20,567,872 | CN(C)CCNc1nccn1C |
57,707,098 | CC(=O)c1cccc(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2[C@@H]2CCCC2(C)C)c1 |
142,159,008 | C/C=C(\C=C/CC)CC1CCN(CC2C3CC3CN2C(=O)CN2CCC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)CC1 |
3,905,499 | Cc1ccc(SCc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1 |
156,240,259 | O=C1C=C(Cl)C(=O)C(C(=O)NN2CCC(N(C[C@H](O)COc3ccc(Cl)c(F)c3)c3ccccc3)CC2)=C1 |
87,367,381 | CS(=O)(=O)CC(Cc1ccsc1[N+](=O)[O-])S(=O)(=O)Oc1ccc(N(CCCl)CCCl)cc1 |
804,383 | O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 |
135,358,689 | N#Cc1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc(C(=O)O)c1 |
141,310,199 | c1ccc(CN2CC23CCCC3)cc1 |
59,387,866 | CN1C(=O)C(c2ccccc2)(c2cccc(NS(=O)(=O)c3cccc(C#N)c3)c2)N=C1N |
66,643,705 | Cc1nc(CC(O)c2c(-c3ccc(F)cn3)noc2C)sc1C(=O)O |
156,334,062 | c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-n5c6ccccc6c6cccnc65)nc(-n5c6ccccc6c6cccnc65)n4)cccc32)cc1 |
166,715,837 | CCNc1cnc2cccnn12 |
125,048,697 | COCCCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCC[C@H](C)C2)n1 |
166,656,295 | NC(Cc1ccc(-c2cccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1)c1ccccc1 |
157,662,274 | O=C(NC(=O)C(Br)(Br)Br)NC(=O)C(Br)(Br)Br |
95,769,133 | CN(CCOc1ccccc1)C(=O)[C@]1(O)CCN(Cc2ccccc2)C1 |
125,756,940 | COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)cc1 |
58,975,576 | [CH]Cc1cc(C)n[nH]1.[Y] |
5,026,757 | COc1ccccc1C(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 |
148,886,481 | C/N=C/C(=C(N)c1cccnc1C)c1cnc2ccc(Cl)nc2c1 |
49,775,941 | CC(=O)NC(C(=O)O)c1cn(Cc2ccc(C(C)C)cc2)c2ccccc12 |
160,882,238 | CCC(C)C1CC2=C(CO1)c1ccccc1C(=O)C2 |
17,955,147 | O=C(C1CCCCC1)N1c2ccccc2CCC1CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 |
67,174,319 | COc1cccc([C@@H]2Oc3ccc(-c4cccc(C#N)c4)cc3[C@]3(N=C(N)NC3=O)C2C)c1 |
137,195,940 | [H]/N=C1\C(/N=C(/NC(=O)OC)SC)=CC=C(C(=O)c2ccccc2)C1Cc1ccccc1[N+](=O)[O-] |
46,340,997 | Cc1ccc(Cl)cc1NC(=O)CN1C(=O)c2cccnc2Sc2ccccc21 |
60,034,697 | O=C1NCC(C(=O)Nc2cc3c(/C=C/c4ccc(F)cc4)n[nH]c3cc2F)N1 |
21,267,179 | CCCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCC)c1F |
160,072,155 | CC=C1[C@H](O)CC(=CCOP(c2ccccc2)c2ccccc2)C[C@H]1O.CC=C1[C@H](O)CC(=CCOP(c2ccccc2)c2ccccc2)C[C@H]1O.[Y].[Y].[Y].[Y].[Y].[Y] |
88,806,437 | CCCCCCN.O=C(O)CCCCCCCCC(=O)O |
1,536,803 | Cc1ccc(-c2csc3nc4c5ccccc5c(N5CCN(C)CC5)nn4c(=O)c23)cc1 |
94,145,819 | C[C@H](Nc1ncnc2nc[nH]c12)c1ccc(F)c(F)c1 |
117,937,628 | O=C(CCC[n+]1ccccc1/C=C/c1ccc(O)cc1)NCCS |
19,001,716 | CSC(N)(C(N)=O)c1cc(Cl)cc(C(=O)c2ccccc2)c1 |
93,519,754 | c1ccc(COC2CCN(c3cc([C@@H]4CCCNC4)ncn3)CC2)nc1 |
3,647,333 | CC1CCN(S(=O)(=O)c2ccc(-c3cs/c(=N\c4ccccc4)n3CCc3ccccc3)cc2)CC1 |
156,170,385 | Cc1ccc(C(C)NC(=O)c2cc(Oc3nccs3)cc(-c3ncc(C)s3)c2)nn1 |
153,327,953 | C=C[Si](OCC)(OCC)OCCCBr |
6,492,722 | COc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1Cl |
17,198,590 | CSc1ccc(C2NC3=NCN(Cc4ccccn4)CN3c3nc4ccccc4n32)cc1 |
18,568,218 | COC(=O)C1CCN(C(=O)Cc2csc(NC(=O)C(C)(C)C)n2)CC1 |
170,947,198 | CC1(CC(=O)N2CCn3nc(N4C5CCC4CNC5)cc3C2)CCCC1 |
1,008,133 | O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc2c(c1)OCCO2 |
98,085,178 | C[C@@H]1[C@@]2(C(=O)NC(N)=C2C#N)C(=O)N[C@]1(O)c1ccccc1 |
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