CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
70,576,658 | C=C(C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C |
117,753,072 | COCCS(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCNC5)cc4)nc3n(C3CCC(S(C)(=O)=O)CC3)c2=O)cc1 |
97,008,990 | Cc1noc([C@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)n1 |
167,270,041 | C=C1CCCN(CCOCCOCCOC/C(C)=C/C)CC1 |
156,404,583 | O=C1CNCCN1c1ccc(/C=C/c2cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nn23)nc1 |
161,352,090 | Fc1ccc(OCCCCl)cc1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)cc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CNCC[C@@H]32)N1 |
171,390,073 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)N=O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C |
90,452,969 | O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)nc2/C1=C/c1ccc(C(=O)O)c(=O)[nH]1 |
155,761,389 | [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc([N+]#[C-])cc4[N+]#[C-])ccc2n3-c2ccccc2-c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])cc3c3cc(-c4c(C#N)cc(C#N)cc4[N+]#[C-])ccc32)c([N+]#[C-])c1 |
2,104,358 | O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc(Br)cc1 |
68,389,656 | C=CCCOc1ccc(C2CCC(OC(=O)c3ccc(-c4ccc(C(O)CCC)cc4)c(F)c3F)CC2)c(F)c1 |
141,425,016 | C/C=C/CC(C)O[C@]1(O)C[C@H]2CC[C@]1(C)C2(C)C |
167,081,708 | C=CC(=O)N1CCN(C2=NC(O)N(C3=C(C)C=CNC3C(C)C)c3nc(-c4c(F)c(N)c(F)c(F)c4Cl)c(F)cc32)[C@@H](C)C1 |
14,518,098 | CC(C)NC(=O)CCBr |
145,560,378 | CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O.CCc1ccc(CCl)cc1 |
49,377,898 | O=C(NCCc1cc(F)cc2c1OCOC2)c1ccn(-c2ccccc2Cl)n1 |
59,325,417 | COc1ccc(-c2ccc(Nc3ncc4cc(-c5nccs5)c(OC5CCN(C)CC5)cc4n3)cc2)cn1 |
167,550,847 | C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1C12CC([C@H](C)O)(C1)C2.C[C@H](O)C12CC(N3[C@@H](c4c(F)cc(NC5CN(CCCF)C5)cc4F)C4=C(C[C@@H]3C)c3ccccc3C4)(C1)C2 |
139,409,465 | COc1cc(OC)cc(-c2nc(-c3nc(-c4cnn(C)c4)cnc3N)cn(C)c2=O)c1 |
163,995,149 | C[C@@H]1CC=Cc2c1n(-c1ccc(-c3cc(-n4c5ccccc5c5ccccc54)ccc3-n3c4ccccc4c4ccccc43)cc1)c1ccccc21 |
4,936,087 | CCc1cccc(C)c1NC(=O)COc1c(C)cccc1C |
156,787,714 | CCC[C@@H]1CCCC[C@H]1I |
165,004,890 | CCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccc(F)cn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccc(F)cn3)n2)C1.CCO[C@@H]1C[C@H](n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1F.CCO[C@@H]1C[C@H](n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1F |
160,668,630 | Cc1cc2c3c(c1)C(C)(C)c1cccc(c1-3)C2(C)C.Cc1ccc2c(c1)-c1ccccc1C2(C)C.Cc1ccc2c(c1)-c1ccccc1C2(c1ccccc1)c1ccccc1.Cc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.Cc1ccc2c(c1)C(C)(C)c1ccccc1-2.Cc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.Cc1cccc2c1-c1ccccc1C2(C)C.Cc1cccc2c1-c1ccccc1C2(c... |
10,228,366 | CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3ccc(Oc4cccc(Cl)c4)cc3)ccc2Cl)C1 |
145,592,452 | O=C(OF)c1cnn2ccc(N3CCCC3)cc12.Oc1ccc(F)cc1 |
143,374,169 | C#CN(C)c1cccc(SC)c1 |
92,555,825 | CNS(=O)(=O)c1ccc(CCC(=O)N2CCCC[C@@H]2c2ccnc3cc(C)nn23)cc1 |
125,775,671 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccc(Cl)cc4)c(I)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br |
93,098,508 | CCCN1C(=O)N[C@H](c2cccc(NC(=O)C(C)(C)C)c2)C(C(=O)OCC)=C1c1ccccc1 |
156,154,289 | Fc1ccc(OC2CC3CNCC3C2)c(Cl)c1 |
7,039,074 | C[C@@H](O)c1nc2ccc(Br)cc2[nH]1 |
156,811,755 | c1ccc2c(C3(c4cccc5ccccc45)Nc4nc5c6ccccc6c6ccccc6c5nc4N3)cccc2c1 |
135,238,248 | CCOP(=O)(O)OC(C)n1cc(-c2ccnc(OC)c2)c2cc(-c3cccc(N(C)C(=O)/C=C/CN(C)C)c3)cnc21 |
140,898,280 | N#C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
23,075,260 | CC(C)C1(C)COP(C)OC1 |
141,313,594 | CNCCOCCCNCCN |
88,235,847 | CCCCCCCCCCCCCSC(CCCCCCC)C(C)OCCCOCC(O)(P=O)C(=O)O |
58,998,503 | C#CCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)c(=O)c2cc1F |
132,154,477 | C[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N1C[C@]2(CCCN2S(C)(=O)=O)C1=O |
58,911,964 | CC(C)C(=[W])C(F)(F)F |
125,847,765 | COC(=O)c1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1cccc(C)c1 |
118,745,415 | CN(C)C(=O)CN1CCC2(CCCN(Cc3cccn3C)C2)C1=O |
137,656,947 | CC(=O)c1cnc(N2CCC(c3coc4c(N5CCc6cc(S(C)(=O)=O)ccc65)ncnc34)CC2)nc1 |
162,671,842 | C#Cc1cccc(-n2nc(C#N)c(N)c2C(=O)OC)c1 |
145,629,077 | CC(=O)c1ccc2nccn2c1.CCc1ccc(S(=O)(=O)c2ccccc2)cn1 |
5,078,433 | O=S(=O)(Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1)c1ccc(Br)cc1 |
155,517,505 | O=C(CN1C(=O)N(Cc2ccccc2)C2(CCCc3ccccc32)C1=O)NO |
66,840,597 | COc1cccc(OC2CC3CCCC(C2)N3)c1 |
126,673,164 | Oc1cccc(-c2cnc3cnc(-c4ccc(NCCN5CCOCC5)nc4)cn23)c1 |
5,762,940 | CCCCCCc1cc2cc(-c3csc(Nc4ccc(Cl)cc4Cl)n3)c(=O)oc2cc1O |
53,079,737 | Cc1ccc(Nc2nc(C(=O)NCc3ccc(F)cc3)cc3occc23)cc1Cl |
163,971,967 | COc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1cc(F)c(F)cc1-2 |
95,772,066 | Cc1ncsc1C(=O)Nc1ccc(O[C@@H]2CCCC[C@@H]2O)cc1 |
167,375,055 | Cc1cc(CNC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)ccn1 |
117,695,685 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21)C(C)(C)C |
142,727,276 | COC(=O)[C@@H]1C[C@H](C(=O)OC)CN(c2nc(Cl)ncc2F)C1 |
30,475,896 | COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC(N)=O)cc(OC)c1OC |
59,633,867 | O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CC2CC2)CCN(Cc2ccc3ccc(=O)oc3c2)CC1 |
98,214,501 | O=C(NCCCC(=O)N1CCOc2ccccc21)C1[C@H]2CCC[C@H]12 |
4,715,185 | Cc1nn(CC(=O)O)cc1[N+](=O)[O-] |
11,541,485 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccn4-c4cc(NC5CC5)ncn4)c3)cc(C(F)(F)F)c2)cn1 |
68,381,202 | CCOc1cc(CC)c(N)cc1[S+]([O-])c1cc(NC(C)=O)cc(OC)n1 |
67,326,496 | CC(C)(C)CCc1cccc(C(=O)N2CCC(F)C2)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1 |
56,803,429 | COc1ccc(C)cc1NC(=O)CNc1cc(OC)c(OC)cc1F |
87,559,923 | CNC.Cc1cccc(C)c1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3c(C)cccc3C)cc2)cc1 |
2,198,829 | CCN1C(=O)S/C(=C\c2cc(Br)c(OCc3cccc(Cl)c3)c(OC)c2)C1=O |
145,990,303 | O=C(O)CC1COc2cc(OCCCOc3cccc(-c4ccccc4)c3)ccc21 |
24,866,517 | CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)ccc(C)c3F)C(=O)O)cc2)n1 |
16,005,969 | COc1cccc2c1OC[C@@H]1[C@H]2Nc2ccc(C(C)C)cc2C1(C)C |
67,425,130 | CCC[Si](C)(OCC)OCCc1nccn1[Si](C)(C)C |
126,480,707 | C[C@H](CCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1O |
145,526,510 | C=C.C=C(C#N)c1ccncc1 |
25,405,917 | CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1nc2ccccc2[nH]1 |
132,104,523 | CNC(=O)O[C@H]1CCC[C@@H]1C1(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)CN(C)Cc2ccccc21 |
169,677,161 | C=N/C(=C\C=C(/C)c1ccccc1OCC)c1cc(C(=O)O)c2cc(C(F)(F)F)ccc2n1 |
168,969,476 | Cc1c(C(=O)Nc2ccc(O)cc2)cc(-c2cc(C#N)ccc2C(=O)N2Cc3ccccc3CC2CN2CCOCC2)n1C |
118,694,242 | CCOC(=O)c1ccnn1CC(C)NC(=O)OC(C)(C)C |
138,527,181 | Cc1[nH]ncc1-c1cc2nc(C34CCC(CC3)N4C)[nH]c(=O)c2s1 |
54,562,040 | Cc1cccc(OCC(O)CNCC=C2c3ccccc3COc3ccccc32)c1 |
153,937,333 | Cc1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)ccc1-c1cccc(COc2cccc(N)c2)c1 |
21,040,929 | CC1C(CO)OC(n2ccc(N)nc2=O)C1F |
169,692,914 | Cc1ccc2[nH]c3c(c2c1)CCC3CC(=O)O |
148,718,212 | CCOC1=CC(=O)CC=C1c1ccc(NC(=O)Nc2ccc(OC3(C)COC3)c(C(F)F)c2)c(F)c1 |
58,390,662 | Cc1ccc(S(=O)(=O)Cc2cc(-c3ccc(C#N)cc3)sc2C(=O)O)c(C)c1 |
672,483 | C[C@H]1CC(=O)N(N(C)C)C(C#N)(C#N)C1(C#N)C#N |
160,163,526 | c1ccc(-c2c3ccccc3c(-c3cccc4oc5ccccc5c34)c3ccccc23)cc1.c1ccc(-c2cc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c3ccccc3c2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c3ccccc23)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)c... |
92,661,675 | CCc1cccc(NC(=O)[C@@H](CC(C)C)NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 |
139,950,951 | N/C=C(\O)c1ccc(OCc2ccccc2)c(CO)c1 |
158,208,635 | C.O=Cc1cc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2cn1 |
67,942,197 | N#CCc1cccc(CO[P+](=O)OCc2cccc(CC#N)c2)c1 |
170,289,347 | C[C@H]1CC(I)CCN1I |
166,818,744 | C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4sccc24)C3)C[C@@H]1CC#N |
127,025,961 | O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC34CC5CC(CC(C5)C3)C4)ncnc21 |
54,504,022 | O=C(O)c1cccc2c3c(Cl)cc(c(=O)oc3=O)c12 |
166,454,207 | C=C/C=C(\C=C)COC(=O)NCCCCCC |
56,773,099 | CCCOC(=O)c1cc(Cl)c(N2CCN(CC)CC2)c([N+](=O)[O-])c1 |
99,720,147 | C[C@@H]1CCCN(CCCN2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C1 |
1,284,603 | O=C(NC(=S)Nc1ccccc1-c1nc2ccccc2s1)c1ccco1 |
17,636,326 | CCN(c1ccc(C(=O)N2CCN(C=O)CC2)cc1)S(C)(=O)=O |
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