CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
154,027,435 | Cc1c(-c2ccc(C(N)=O)cc2)cc(C(=O)NC2CC2)c(C2CCCC2)c1F |
11,401,250 | CC1(C)O[C@H]([C@@H](O)C=O)[C@H](CO)O1 |
58,663,803 | CCCCCCCCCCCCCCCCCCSC(=O)Nc1ccc(NC(=O)SCCCCCCCCCCCCCCCCCC)cc1 |
86,638,785 | CC1(C)OC(=C(C#N)C#N)C(C#N)=C1c1ccc(Br)cc1 |
87,877,405 | CC(C)[Si](C)(C)OC1=[C-]CC=C1.CC(C)[Si](C)(C)OC1=[C-]CC=C1.Cl.Cl.[Zr+2] |
10,218,198 | CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CC(=O)N[C@@H](Cc3ccccc3F)C2=O)cc(C(C)=O)c1 |
124,899,373 | C[C@]12CC[C@@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
66,931,071 | O=C1Cc2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc2N1 |
52,598,649 | Cc1cc(=O)c(C(=O)Nc2cccc(Cl)c2N(C)C)nn1-c1cccc(C(F)(F)F)c1 |
96,350,867 | CC[C@H](NC(=O)[C@@H](C)NC(=O)c1ccoc1)c1cc(F)ccc1F |
90,027,599 | CC1CCC(Oc2ccc3ccc(CCN4C5CCCC4CC(C(=O)O)C5)cc3c2C#N)CC1 |
144,158,917 | CC1(C)CC(=O)n2c(c(-c3ccc(C(N)=O)c(NC4CCCCC4)c3)c3ccccc32)C1.CN(C)CCNC(=O)O |
21,477,627 | CCC(C)(C)Nc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 |
31,181,686 | COc1cccc(CN(C)C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)c1OC |
90,324,882 | CC/C=C\C/C=C\C/C=C\C/C=C\CCOC(C)CC |
89,679,392 | C=C(CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O |
124,554,813 | COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 |
20,565,864 | CSC1=NCc2nnc(C)n2-c2ccccc21 |
66,651,538 | CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1ccc(-c2ccncc2)nc1F |
88,929,305 | CCOC(=O)CC1CCN(c2ccc(Cl)cc2N(O)O)CC1 |
67,592,458 | CC(C)(C)OC(=O)C(O)C1CCN1.CC(C)(C)OC(=O)C(Oc1cncc(OCc2ccccc2)c1)[C@@H]1CCN1 |
146,250,077 | CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](SSCCC(=O)NO)CC[C@]4(C)C3CC[C@@]21C |
138,500,369 | O=C(O)CONS |
96,528,174 | C=C(Br)CN1CC[C@H](CN(C)CCC)C1 |
129,621,860 | Cc1nnc(N2CCC(Cn3ccnc3)CC2)s1 |
59,328,004 | CCCCOC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(C#N)c(F)c5)c(F)c4)c(F)c3)c(F)c2)OC1 |
67,257,175 | CNC(=O)c1cnc2[nH]c(CC(c3ccc(S(C)(=O)=O)cc3)C3CCCC3)cc2c1 |
66,645,462 | CC1(C)CN(c2cccc(F)c2F)C(=O)CN1 |
167,215,817 | c1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccc6ccccc6c5)c5ccc6c(ccc7c8c9c%10ccc%11cc(N(c%12ccc(-c%13ccc%14c(c%13)c%13ccccc%13n%14-c%13ccccc%13)cc%12)c%12ccc%13ccccc%13c%12)ccc%11c%10n(-c%10ccccc%10)c9ccc8n(-c8ccccc8)c67)c5)cc4)ccc32)cc1 |
67,047,753 | CCOC(=O)C(C(=O)C1CCCCCC1)c1c(F)cc(F)cc1F |
142,408,100 | C=CC1=CCCN(C(=O)c2ccn(C)n2)C1.CC |
156,814,798 | N#Cc1cc(Br)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1 |
75,492,764 | CC(C)CNc1ncc(B(O)OC(C)(C)C(C)(C)O)cn1 |
170,230,836 | CC(OC(=O)N1CCC(CNS(=O)(=O)c2ccc(-c3nncnn3)cc2)CC1)C(F)(F)F |
67,957,434 | CCC1(CC)c2cc(-c3ccccc3)ccc2-c2c1c1c(c3ccc(OC)cc23)OC(c2ccc(O)cc2)(c2ccc(O)cc2)C=C1 |
142,680,967 | Cc1c(C)n(Cc2ccccc2Cl)c2c(N3CCC(Cc4ccccc4)CC3)nccc12 |
129,112,702 | C=C1N(C)C2=C(C(=O)N1CCC)N(Cc1ccc(Cl)cc1)C(Cc1ccc(C(C)C)cc1)N2 |
161,026,520 | C#N.C#N.CC[NH+](CC)CC.[Ni+2] |
75,481,355 | CC(C)c1nc(N)c2c(n1)CNC2 |
167,672,811 | CC(C)(CC(=O)CC1(CC(=O)c2cc(-c3ccc(F)cc3F)on2)CN(C2CCC3(CCC3)CC2)C1)c1ccccn1 |
88,083,239 | Cc1cc(C)c(C[N+]2([O-])C=CC=CC2=S=O)c(C)c1 |
154,128,511 | NC(=O)C1(N2CCCCC2)CCN(CCCCl)CC1 |
118,578,710 | CC12N=NC(c3ccc(C#N)cc3)(c3ccc(OC(F)(F)F)cc3)C1C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O |
122,473,182 | Cc1ccc2c(c1)nc1n2C[C@@](NC(=O)c2c(C)cc(-n3cnc(C)n3)cc2Cl)(c2ccccc2)CC1 |
8,034,613 | Cc1cc2c(c(=O)n1CCO)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2 |
69,869,320 | CC(O)CNC(=O)c1ncn[nH]1 |
58,451,082 | O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3cnc4ccc(Cl)cc4n3)C[C@H]2O)CC1 |
141,073,832 | C(#Cc1ccco1)CCCc1ccccc1 |
141,548,521 | CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(S/C=C\c3cccnc3)CS[C@H]12)c1nsc(N)n1 |
782,104 | O=[N+]([O-])c1cc(CN2CCOCC2)ccc1O |
19,819,310 | CCCN(CCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)N(CCC)CCC |
90,318,686 | C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3Cc3ccc(F)cc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 |
100,513,069 | O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1-c1ncc(-c2ccc(Cl)cc2)o1 |
46,700,768 | CN(C)CC(c1ccc(F)cc1)C1(O)CCCCC1 |
141,538,808 | COC(Nc1nc(S(C)(=O)=O)ncc1C(=O)NCc1ncccn1)c1cccc(Cl)c1 |
145,159,189 | Nc1ccc(NOc2ccc(-c3ccc(N)cc3)cc2)cc1 |
167,319,917 | CC(C(=O)Oc1ccc(C(C)(C)C)cc1)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(CC(=O)Oc1ccc(C(C)(C)C)cc1)C5=O |
57,762,267 | C[C@@H]1CN(c2ncc(Nc3c(NCC(F)(F)F)c(=O)c3=O)cc2Cl)[C@@H](C)CN1C1CCN(CCC(C)(C)C)CC1 |
158,712,785 | c1ccc(-c2ccccc2N(c2ccc3c(ccc4c5ccc(N(c6ccccc6-c6ccccc6)c6cccc7c6oc6c(-c8ccccc8)cccc67)cc5c5ccccc5c34)c2)c2cccc3c2oc2c(-c4ccccc4)cccc23)cc1.c1ccc(N(c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6ccc7c(c6)oc6ccccc67)cc5c5ccccc5c34)c2)c2ccc3c(c2)oc2ccccc23)cc1.c1ccc(N(c2ccc3c(ccc4c5ccc(N(c6ccccc6)c6ccc7sc8ccccc8c7c6)cc5c5ccccc5c34)c2)c2c... |
70,599,785 | C=CCN(CC=C)C1=CC2C(C=C1)COC1CC=CCC12 |
67,825,045 | O=C(C1=Cc2ccccc21)C1=c2ccccc2=C1 |
133,052,765 | CC(=O)CN(C=O)CCOc1c(Cl)cc(Cl)cc1Cl |
98,222,283 | CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)C3(C(=O)c4ccccc4C3=O)[C@H]3C=Cc4ccccc4N23)cc1 |
2,004,055 | CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OS(C)(=O)=O)cc12 |
92,459,136 | CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O |
124,790,958 | COC(=O)[C@@H]1O[C@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
155,333,103 | Cc1nc2ccccc2n1-c1cccc2c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3cccc(-n4c(C)nc5ccccc54)c3cc12 |
145,483,486 | Nc1ncc(S)cc1I |
90,007,631 | COC(=O)CC(Cc1ccccc1)c1nc(Nc2ccc(C3CN(C(=O)OC(C)(C)C)C3)cc2)ncc1C(F)(F)F |
6,401,876 | CSc1nnc2c(n1)O[C@@H](/C(C)=C\c1ccco1)Nc1ccccc1-2 |
100,845,448 | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N12 |
168,213,801 | C[C@@H](NC(=O)c1cnn2ccc(C3=C[C@H](N)c4ncc(-c5ccnc(N6CCN(C)CC6)c5)cc43)cc12)C(F)(F)F |
131,771,733 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C |
92,453,147 | COc1ccc(OC[C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1 |
166,733,029 | Cc1ccc(N(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c4c(cccc24)-c2cc(C=C(C#N)C#N)ccc2-3)cc1 |
146,243,823 | CC(C)(C)C1(C)C=CC=NC1 |
169,698,081 | Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(OCCCCCOC(C)(CSc2ccccc2)c2cc3nc(C(F)(F)F)ccc3[nH]2)cc1 |
87,472,129 | Nc1ncccc1C1(C=O)CCCCC1 |
144,034,103 | Cc1nc(S(C)(=O)=O)ccc1Nc1nccn2c(C3CCN(C(=O)OC(C)C)CC3)nnc12 |
155,285,868 | CO[C@H]1CC2(C(=O)O)CC[C@@]1(C(=O)O)CC21OCCCO1 |
60,125,396 | COC(=O)[C@@H]1CCCCN1C(=O)CN(C)C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C |
46,917,284 | COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCc3ccccn3)CC2)n1 |
95,052,344 | CCOC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(C(C)C)cc2)cc1 |
2,358,294 | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)N[C@H](c1ccccc1OC(F)F)NS2(=O)=O |
143,327,087 | Cc1ccc(OP(=O)(NC(C)(C)C(=O)OC(C)C)OCC2OC(n3cnc4c(N(C)NS(C)(=O)=O)nc(N)nc43)[C@](C)(O)[C@@H]2O)cc1 |
30,374,899 | O=C(NCc1cccs1)Nc1cccc(N2CCCS2(=O)=O)c1 |
91,825,628 | CCCCCCCCC(C)CC(=O)Cc1cc(O)cc(=O)o1 |
18,320,514 | CCCC(C)CNCC(C)CCC |
87,603,857 | Cc1ccc(/N=C(\C=C\Sc2ccc(C)cc2)c2ccc(F)cc2F)cc1 |
17,505,159 | Cc1cc(OCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)ccc1Cl |
12,320,074 | O=C1C(c2ccccc2)=C(SC2=C(c3ccccc3)C(=O)c3cc(Br)ccc32)c2ccc(Br)cc21 |
167,009,080 | COC(=O)c1cc2c(cc1-c1cnn(C)c1)N(C)CCN2 |
145,094,798 | [H]/N=c1\ccc(-c2cncc3c2COCC3O)cn1C |
730,137 | Cc1ccc2nc3c(c(Nc4ccc(C)c(Cl)c4)c2c1)CCC3 |
46,916,589 | CCc1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N(CCO)CCO)nc12 |
19,009,232 | CCCCCCCCCCc1ccc[nH]1 |
21,881,805 | C=Cc1c(F)c(C)c(F)c(F)c1F |
125,036,012 | CC(=O)O[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C |
100,538,387 | COc1ccccc1O[C@H](Cc1ccc(C)c(Cl)c1)C(=O)O |
167,308,201 | O=C1c2ccccc2C(O)N1OBr |
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