CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,653,883 | CC(=C=O)OC(C)OCC(COC(C)OC(C)=C=O)(COC(C)OC(C)=C=O)NC(=O)OCc1ccccc1 |
167,121,929 | Cn1ncc2c(N)nc3cc(Cl)c(C(=O)N4CCC(c5ccc(C(F)(F)F)cn5)C4)cc3c21 |
122,501,458 | COCOc1c(C(=O)C2CC2)ccnc1Cl |
23,046,767 | COC(=O)c1cc(S(C)(=O)=O)cc([N+](=O)[O-])c1O |
117,703,839 | CC1CN(C(=O)OC(C)(C)C)CC(C)N1CCNC(=O)OCc1ccccc1 |
135,870,672 | O=C(O)CNC(=O)c1nc(-c2ccncc2)c2snc(-c3ccccc3)c2c1O |
68,689,718 | O=C(O)C(c1ccc(Cl)cc1)n1cccn1 |
170,322,131 | Cc1c(Br)cccc1OCCC[C@H]1CCCN(C(=O)OC(C)(C)C)C1 |
14,362,269 | Cc1n[nH]c(=S)n1-c1ccc(F)cc1 |
89,541,032 | COC(=O)N[C@H](C(=O)N1C(C)CCC1c1ncc(-c2ccc3cc(-c4ccc(-c5nc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5Cl)cc4)ccc3c2)[nH]1)C(C)C |
95,121,473 | C[C@@H](c1n[nH]c(Cc2ccccc2)n1)n1cnc2ccccc21 |
156,133,774 | O=C1COCCN1c1ccccc1C1CC1 |
160,244,331 | CC(C)CC(=O)N(C)C.CC(C)CC(=O)N1CCOCC1.CC(C)CC(=O)NC(C)C |
28,546,834 | COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2ccccc2)cc1C |
125,955,753 | CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)c2C)c1 |
15,225,951 | O=c1c2ccccc2nc2n1[C@H](O)Cc1c-2[nH]c2ccccc12 |
57,748,956 | Cc1noc(-c2ccccc2C(=O)N2CC[C@@H](Nc3nc4ccc(F)c(F)c4o3)C2)n1 |
18,625,644 | CC(C)C(O)(CCc1ccc(F)cc1C(F)(F)F)CC(=O)n1ccnc1 |
155,786,757 | O=C(C[C@H](O)C1(C(F)(F)F)CC1)N[C@@H](COC(F)F)c1cccc(OC(F)(F)F)c1 |
18,314,047 | O=S(=O)(CCCCCc1cnc[nH]1)NCC1CCCCC1 |
160,972,320 | CCOC(=O)Cc1csc2c(Cl)c(OC3CCc4nc(C)ccc43)cc(Cl)c12 |
66,964,820 | CC(C)(O)c1ccc(C2(N)NC(C(N)=O)=CS2)c(F)c1 |
25,096,177 | CCn1c(=O)ccc2c(C)nc(Nc3ccc(NC(C)=O)cc3)nc21 |
58,530,416 | NS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O |
20,722,056 | CCC(C)c1ccc(OC(C)OCCOc2cccc3cc(OC)ccc23)cc1 |
57,098,431 | CSc1nc(C(CCC(O)N2CCNCC2)c2ccc(F)cc2)ncc1F |
126,363,982 | COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1Cl |
70,750,706 | COCCCN1C(=O)CC[C@H]2CN(C(=O)c3ccc(OC)c(F)c3)CC[C@H]21 |
15,503,879 | CCC12CC3CC(C1)CC(C(C)N)(C3)C2 |
125,627,097 | Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NC[C@H]3CCCO3)CC2=O)cc1 |
153,788,518 | COc1ccc(Cl)cc1C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O |
142,358,384 | [V].c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc1 |
979,432 | CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccco1 |
135,556,815 | CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(S[C@@H](C)CC)[nH]c(=O)c32)cc1 |
11,510,595 | C[N@@+]1(CCCc2cncnc2)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 |
136,105,651 | Cc1csc(-c2[nH]c(CCCN3CCOCC3)nc2-c2ccc3c(c2)OCO3)n1 |
70,251,806 | Fc1cccc2c1C(CNC1CC1)CN2Cc1ccccc1 |
5,767,304 | Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)[nH]1 |
117,974,060 | CCOC(=O)COc1ccc(-c2cccc3c2C(=O)CC3)cc1 |
95,709,645 | Fc1ccc(CN2CCC[C@]3(CCN(c4nccs4)C3)C2)cc1 |
137,300,993 | CCCC(CC)c1cncc(F)c1/C=N/O |
166,071,507 | CCCCCCN(Cc1ccc(Cl)cc1O)[N+](=O)[O-] |
46,497,966 | O=C(Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O)c1cc(Br)ccc1Cl |
47,070,669 | CN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)c1ccc(F)c(F)c1 |
7,434,094 | CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2C#N)C1 |
137,487,074 | CCCN1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H](C2OC(SC)C(O)C(O)C2O)[C@H](C)Cl)C1 |
154,117,587 | COC(=O)c1c(Br)cc([N+](=O)[O-])c2cccnc12 |
144,424,047 | C=CC.CC1(C)C(c2ccc(C(=O)O)cc2)=CCC2(C)C1CCC1(C)C2CCC2C3CCCC3(CNCCN3CCSCC3)CC[C@]21C |
59,096,744 | CC(=O)[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)n1c(C)cc(C(=O)C(F)(F)F)c1C |
9,033,923 | COc1ccccc1N1CCN(C(=O)CCn2ccc3ccccc32)CC1 |
146,490,345 | CCOC(=O)C(C)(C)COSON1CC[C@@H](C(=O)NC2CCN(C(=O)OCOC(C)=O)CC2)N(C)C1=O |
67,476,804 | CC(C)NC(=O)NC1CCC1 |
156,056,754 | COc1nnc(C)cc1C(=O)NCCC(C)c1ccccc1 |
123,340,839 | [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1 |
118,365,287 | COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccn3)C(C)(C)O)nc(CO)c12 |
155,377,861 | N#Cc1cccc(-c2cc(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)c(-n3c4ccc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)cc4c4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)ccc43)cc2C#N)c1 |
90,016,724 | CCc1ccc(F)c(-c2cccc([C@@H]3CC[C@@]4(CCN(C)C4=O)N3)c2)c1 |
21,530,732 | CC(C)(SCl)C(C(=O)O)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1Cl |
161,659,871 | C/N=C1/N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(C)(C)F)O[C@@H]2S1.C/N=C1/N[C@@H]2[C@@H](OCc3ccc(OC)cc3)[C@H](C)[C@@H](C(C)(C)F)O[C@@H]2S1.C=C(C)[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](O)[C@@H]1O.C=C(C)[C@H]1O[C@@H]2S/C(=N\C)N[C@@H]2[C@@H](OCc2ccc(OC)cc2)[C@@H]1C |
1,920,773 | CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)C[C@H](C(C)C)OC3 |
140,456,618 | CCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1C[C@H](c2ccccc2)N(C(=O)OCC)c2cc(OC)c(OC)cc21 |
98,230,504 | Cc1nn(C)c(C)c1NC(=O)C(=O)NC[C@H]1C[C@H]2C=C[C@H]1C2 |
139,707,406 | Cc1cn([C@H]2C[C@H](OP(=O)(O)C(O)c3ccccc3[N+](=O)[O-])[C@@H](CO)O2)c(=O)[nH]c1=O |
124,761,602 | C[C@H](CI)[C@H]1CC[C@@H]2/C(=C/[C@@H]3CS(=O)(=O)[C@@H]4CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]34)CCC[C@@]21C |
18,599,980 | CCOC(=O)c1cnn(-c2ccccc2)c1-n1[se]c2ccccc2c1=O |
160,137,847 | c1ccc(-c2cc(-c3ccc4oc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4oc4ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc45)cc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4oc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5oc6c(-c7nc(-... |
6,459,188 | O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1 |
87,273,361 | COC(C)C/C=C(\C)CO |
16,375,222 | C=CCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1nc2c(s1)CCCC2 |
67,268,840 | O=C(O)C1=CCN2C=CSC3(CCCC3)C2=N1 |
104,771,097 | O=CCCC1CCOc2ccccc21 |
66,995 | CCOC(CC)(OCC)OCC |
170,537,080 | N[C@@H]1CCO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)[C@H]1O |
22,201,395 | COc1cc(OC)c(NS(=O)(=O)c2cccc3nsnc23)cc1Cl |
70,700,481 | CC(=O)c1ccc(OCC(F)(F)F)cn1 |
155,741,829 | C/C=C\C1(CCN)CCCC1.CC.CCOC=O |
59,315,460 | Cc1cc(C(Nc2cc3c(cc2F)CNC3=O)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2OC(F)(F)F)ccc1[C@@H](C)CCC(=O)O |
88,737,699 | O=c1[nH]c(=O)n(CCC/C=C/CCCC23OC2O3)c(=O)[nH]1 |
56,980,945 | CCOC(=O)c1nocc1C(=O)c1cc(C2CC2)ccc1Cc1ccccc1C(F)(F)F |
18,637,132 | O[C@H]1CCCO[C@H]1COCCCCCCCOC1CCCCO1 |
141,521,149 | CC(C)(O)C1C(C=C(Cl)Cl)C1(C)C |
170,116,961 | Cn1c(C(=O)N2CC(C)(F)C2)cc2c1CNCC2(C)C |
141,984,004 | CCC1N(C)C(=O)CCC1(C)C(C)=O |
17,518,964 | Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NCc1ccco1 |
68,162,533 | CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cn3)cc2[C@H](NC(=O)O)C[C@@H]1C |
23,202,015 | C/C(=C\C(CCO)CC(C)C)C(=O)O |
12,924,827 | CCNC1CCc2c(OC)ccc(I)c2C1 |
166,172,568 | C#CCCC1(C=CC(=O)N(Cc2ccc3[nH]ccc3c2)CC(c2ccccc2)N2CCCCCC2)N=N1 |
58,294,702 | CCC(Oc1cccc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CCl)c1)C(=O)OC |
117,864,081 | CS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(O)cc2)ncc1C(=O)Nc1c(F)cccc1Cl |
101,363,034 | O=C(N[C@@H](Cc1ccccc1)C(=O)NN1C(=O)c2cccc3cccc(c23)C1=O)OCc1ccccc1 |
99,716,815 | Cc1ccc(SCC(F)(F)F)c(NC(=O)N[C@H](C(N)=O)C(C)(C)C)c1 |
53,079,022 | Cc1ccccc1CC(=O)N1CCN(S(=O)(=O)c2c(C)nn(C(C)C)c2C)CC1 |
124,719,804 | Cc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1 |
67,440,632 | CC(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2N(C(=O)O)C(C)(C)C |
97,088,504 | COc1cc(C(=O)N[C@H](C)c2ccc([S@+](C)[O-])cc2)cc(OC)c1Br |
54,041,451 | CCSCCOC(=O)C(=O)N(C)P(=O)(SC(C)CC)N(C)S(C)(=O)=O |
87,885,125 | CC(C)(C)Oc1ccc(C(C)(C)C)cc1C(=O)O.[Zr] |
67,875,456 | Cc1csc(-c2sc(C(=O)N3CCN(C)CC3)nc2-c2ccc(F)cc2)c1 |
163,413,291 | CN[C@@H](CC(N)=O)C(=O)N[C@@H](CCN)C(C)=O |
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