CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
18,504,098 | CCSc1cccc2c1-c1ccc(CS(N)(=O)=O)cc1C(c1ccc(OC)c(OC)c1)O2 |
12,130,453 | Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@H](N)c2ccccc2)cc1 |
155,334,698 | c1ccc(-c2c3ccccc3c(-c3c4cccc(-c5cccc(C6(c7ccccc7)c7ccccc7Oc7ccccc76)c5)c4cc4c(-c5cccc(C6(c7ccccc7)c7ccccc7Oc7ccccc76)c5)cccc34)c3ccccc23)cc1 |
3,844,775 | CN1CCC(C)(C)CN1C |
134,455,889 | Cn1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)c1 |
53,839,877 | CCC(=CS(=O)(=O)NC(=O)N1CCC(c2ccccc2)CC1)c1ccc(C)cc1 |
19,707,135 | O=C(O)CC(NC(=S)CCCc1ccccc1)C(=O)Cn1nnnc1-c1ccccc1Cl |
21,512,939 | C=C(C)C(=O)Nc1cccc(OC(=O)NC(C)COC)c1 |
87,179,557 | COC(=O)CC1c2[nH]c3ccc(OCc4cnc(Cl)c(C(F)(F)F)c4)cc3c2CCN1C(=O)O |
167,672,812 | C=CC(=O)N1CCN(c2nc(=O)n(Cc3c(C)ccnc3C(C)C)c3nc(-c4c(F)cnc5ccoc45)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(Cc3c(C)ccnc3C(C)C)c3nc(-c4c(F)c(F)cc5ccoc45)c(F)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(Cc3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc5ccoc45)c(Cl)cc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(Cc3c(C)ccnc3C(C)C)c... |
153,461,970 | [C-]#[N+]c1c(C#N)c(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c(C#N)c([N+]#[C-])c1-n1c2ccc(N(c3ccccc3)c3ccccc3)cc2c2cc3c(cc21)C(C)(C)c1ccccc1-3 |
89,832,620 | CCN(CC)c1ccc(/N=N\c2nc3ccc(Cl)c(S(=O)(=O)O)c3s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N/c3nc4ccc(Cl)c(S(=O)(=O)O)c4s3)nc(N(CCO)CCO)n2)c1 |
138,484,192 | CC(C)(C)OC(=O)N1CCC(=N\Cc2ccc(F)cc2CO)/C(=N\N)C1 |
125,137,332 | CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1cccc(O)c1 |
94,382,398 | CCc1nc(CN[C@H](C(N)=O)c2ccccc2)cs1 |
57,009,260 | C[Si](C)CCNC=O |
142,819,146 | C=CC(=O)/C(NCCCNCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(/C)CC(OC)/C=C\C=C(\C)C(=CC1=O)C2=O)=C1\COCNC(=O)/C(C)=C/C=C\C(OC)C(OC(N)=O)/C(C)=C/C(C)C(O)C(OC)CC(C)C1.NC=O |
124,562,059 | CCOC(=O)C1=C(C)N(C(C)=O)C(c2csc(C)n2)=N[C@H]1c1ccc(OC)cc1 |
88,141,314 | N#CN1C2=CCCC=C2C23C=CC=CNC2C(=O)CC=C13 |
70,230,429 | CN(C)CO[C@H]1O[B]O[C@@H]1C(O)N(C)C |
71,578,898 | NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccc3ccccc3c2)c1 |
125,675,945 | CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 |
143,435,486 | C=CC(C)/C(C)=C\C(C)=C\C |
165,123,820 | CCC1CNCC(CC)N1c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc12 |
160,278,076 | C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C.C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C1CCCCC1)C2(C)C.CC(C)(C)[C@H](NC(=O)NC1(CN2C(=O)c3ccccc3C2=O)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1... |
20,779,041 | Cc1[nH]cnc1C1CCN(c2ncnc(Cl)c2-c2cccc(Cl)c2)CC1 |
18,415,939 | CC(CN(C)C)NC(=O)c1ccc(-c2n[nH]c3c2Cc2ccccc2-3)cc1 |
88,986,417 | C=C/C(=C\N=C(/C)N1CC(NS(=O)(=O)c2ccc3ccccc3c2)C1)C(=O)NO |
44,343,498 | CC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(C(=O)O)cc1 |
88,919,489 | C#CC1C[C@H]2[C@@H](OC(=O)C(N)CCSC)CCC[C@H]2N1C(=O)OC.Cc1cc2ccc1=2 |
1,489,867 | Cc1cc2c(OC[C@@H](O)CNC(C)(C)C)cccc2[nH]1 |
125,640,511 | CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(OC(C)C)cc2)CC1 |
20,237,313 | COc1nc2cc(SC(c3ccc4cccc5c4c3CC5)C(O)CCCC(=O)O)ccc2cc1C(=O)O |
118,030,025 | CC1CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN1CC(=O)O |
40,635,330 | CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CSc1ncn[nH]1)C2 |
20,164,288 | COC(C)(OC)C1CC2CCC1C2 |
12,827,478 | CCOCC(=O)N(c1c(C)cccc1C)C(C)COC |
16,225,224 | COC(=O)[BH-](F)[N+](C)(C)C |
44,275,134 | O=C1c2ccc(Br)cc2C(=O)C1(F)c1ccccc1 |
100,038,416 | Cn1cc([C@H](NC(=O)c2ccc3scnc3c2)C2CC(O)C2)cn1 |
92,358,684 | COc1ccc(-c2noc(N3CCC(C(=O)N[C@@H](C)CCc4ccccc4)CC3)n2)cc1 |
21,307,044 | CC(C)(C)ON(C=O)CCN |
118,962,577 | Oc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccncn5)n3)CCC4)c3ccccc32)c(F)c1 |
161,923,856 | Cn1ccc(Cc2ncc3c(n2)-c2c(nn(C)c2Cc2cccc(-c4cnn(CC(=O)O)c4)c2)CC3)n1 |
158,643,776 | COc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1.O=S(=O)(Nc1nc2ccccc2nc1Cl)c1ccccc1 |
166,044,857 | CC(C)(c1ccc(-c2ccc3c(c2)OCC(NS(C)(=O)=O)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
125,012,745 | Cc1ccc(CN2CCC[C@@]2(C(=O)N(C)C)c2cnccn2)cc1 |
1,170,117 | Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccccc2)n1 |
71,746,257 | CC1(C)C(=O)Nc2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(I)c21 |
6,102,944 | Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C\c3cccc(OC(=O)c4ccc(Cl)cc4)c3)cc2)cc1 |
126,601,191 | COC(=O)c1[nH]c(-c2ccc(C)cc2)cc1-c1cccc([N+](=O)[O-])c1 |
154,305,276 | NCCCCCC(O)CCCOCCCC(O)CCCCCN |
155,884,329 | Cc1ccc([C@](C)(O)C(F)(F)C(F)(F)F)cc1-c1cnc2c(N)nc(C(F)(F)F)cn12 |
95,238,333 | N#C[C@H](NC(=O)CC[C@H]1CCCO1)c1ccc(Cl)c(Cl)c1 |
126,604,345 | C=C(C#N)C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 |
46,267,792 | O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)OCc1ccc(F)cc1 |
55,264,022 | FC(F)(F)c1cnc(CCl)nc1 |
159,873,130 | C[C@@H](Cl)c1ccccc1.C[C@H](O)c1ccccc1.[O-][S+](Cl)Cl |
156,673,574 | COc1ccc(C(OCSSc2ccccn2)(c2ccccc2)c2ccc(OC)cc2)cc1 |
100,216,892 | CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 |
71,061,198 | COc1ccc(Br)cc1-c1ccc2c(NCCC3CC3)c(C#N)nnc2c1 |
17,471,642 | CCOc1cc2c(cc1OCC)CN(C(=O)COc1ccc(OC)cc1)CC2 |
146,186,437 | Cc1ccccc1N(c1ccccc1C)c1cc2c(c3oc4ccccc4c13)-c1cc3c(cc1C2(C)C)-c1c(cc(N(c2ccccc2C)c2ccccc2C)c2c1oc1cc(CC(C)(C)c4ccc(N(c5ccc(C(C)(C)C)cc5)c5cc6oc7cc8c(cc7c6c6c5oc5ccccc56)oc5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)c6oc7ccccc7c6c58)cc4)ccc12)C3(C)C |
124,244,683 | Cc1ccc(CN2C[C@@H]3Cc4nnc(C(=O)Nc5ccccc5)n4C[C@@H]3C2)s1 |
155,715,789 | COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C(=O)Nc1cncc(-c2cc3ccc2CCc2ccc(c(-c4cncc(NC(=O)[C@@H]5CC(C)(C)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)c4)c2)CC3)c1)C(C)C |
134,512,065 | CC(C)(C)OC(=O)NCCNc1nc(N)ncc1-c1cccc(F)c1 |
46,287,976 | COc1ccccc1CNC(=O)c1c(-c2ccccc2)nnc2ccccc12 |
70,276,696 | CN1CC(N2Cc3cn(S(C)(=O)=O)nc3C2)CC(N)[C@H]1c1cc(F)ccc1F |
46,316,074 | CSc1cccc(-c2cccnc2)c1 |
162,768,442 | Cc1cccc(CN2/C=C\N(CC(=O)O)CCN(Cc3cccc(C)n3)CCN(CC(=O)O)CC2)n1 |
39,966,856 | CSc1ncccc1C(=O)NCCCc1nnc(SC)n1CC(C)C |
92,234,165 | CC1=C(C(=O)N2CCCCC2)[C@@H](c2cccc(Cl)c2)n2c(nc3ccccc32)N1 |
68,448,294 | COc1ccc(N(C)C(=O)c2cc(CN3C(=O)N(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C(=O)C3C)ccn2)cc1 |
8,700,126 | COc1cccc2c1O[C@@H](c1ccc(C)o1)N1N=C(c3cccs3)C[C@@H]21 |
58,467,794 | C[C@@H]1CN(c2cc(F)c(Cl)c(F)c2)CCN1CCNC(=O)c1ccc2[nH]c(=O)oc2c1 |
45,380,526 | O=C(CO)Nc1cnc2ncc(Cc3ccc(Cl)c(Cl)c3)c(=O)n2c1 |
89,863,909 | O=C(CC1SC2NCNN2C1=O)Nc1ccc(Br)cc1 |
972,952 | Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1 |
137,429,318 | O=c1[nH]c(-c2ccccn2)nc2sc3c(c12)CCNC3 |
145,568,870 | CC.COc1cc(F)ccc1-c1ccncc1N1CC=NC=C1C1C=CC(C)=CC(C)=C1 |
161,378,276 | CNC(=O)c1ccc2ccn(C3CCNCC3)c2c1.CNC(=O)c1ccc2ccn(C3CCNCC3)c2c1.COC(=O)c1ccc2ccn(C3CCNCC3)c2c1.O=C(O)c1ccc2ccn(C3CCNCC3)c2c1.[Y].[Y].[Y] |
21,110,807 | CC(Oc1cc(-c2ccc(OCCN3CCOCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl |
24,696,587 | Cc1ccc2[nH]cc(C#N)c(=O)c2c1 |
3,988,323 | CCCNC(=O)c1ccc2nc(C)sc2c1 |
25,988,948 | CC(C)c1nnc(SC[C@@H](O)COc2ccc(F)cc2)n1C1CC1 |
134,248,959 | CC1=C(C)C(=O)N(C2CCN(c3ccccn3)N2)C1=O |
144,965,785 | Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCOC4)[C@@H](C)C3)c2C)cc1F |
10,242,597 | CC1(C)CCC(C)(C)c2cc(S)ccc21 |
164,879,925 | C1CCOC1.CC(C)c1ccn[nH]c1=O.COCc1cc2c(Nc3ccn[nH]3)nccn2n1 |
2,390,664 | FC(F)Sc1ccc(NC(=S)N2CCc3ccccc3C2)cc1 |
142,319,056 | O=C(O)C(NI)C1CCNCC1 |
28,300,240 | COc1ccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)cc1 |
4,058,916 | Cc1ccccc1Oc1cc(C(=O)O)c(C(=O)O)cc1Oc1ccccc1C |
72,005,751 | Cc1csc(-c2cccc(C(=O)Nc3c(C)c(C)nn3C)c2)n1 |
67,964,485 | Cc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5c(c4)C(C)(C)c4cc(-c6ccccc6)ccc4-5)cc3)c2)cc1 |
69,272,791 | CC(C)(C)c1cccc(OC[C@H]2CCC(=O)N2CCSc2nc(-c3nc(C(=O)O)cs3)cs2)c1 |
71,155,702 | NN1CCCN(C2CCN(c3ncccc3[N+](=O)[O-])CC2)C1=O |
86,279,429 | Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn(C(OC(=O)C(C)C)C(C)C)n2)cc1)[C@@H]1CCCNC1 |
148,363,082 | Cc1c(I)ccc2c3ccccc3n3cc[n+](C)c3c12 |
132,142,778 | CN(c1cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c2cscn2)cc1Cl)[C@H]1CCN([C@@H]2CCc3ccccc32)C1 |
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