CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
130,342,521 | c1cc2ccc3cc4c5ccccc5sc4c4[nH]c(c1)c2c34 |
154,260,584 | Cc1ccccc1C(O)(C(=O)OCCN1CCN(CCOC(=O)C(O)(c2ccccc2)c2ccccc2C)CC1)c1ccccc1 |
132,058,814 | O=C(CCn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC1CC1 |
50,880,670 | Cc1cc2nc(N)sc2c(C)c1NC(=O)c1cccc(OC(C)C)c1 |
141,917,687 | Cc1ccc(N(C)CCOCCOc2cc(C(=O)O)cc(C(=O)O)c2)cc1C |
58,480,264 | C=CC(=O)OCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(COC(=O)C=C)c4ccccc34)c(C)c2)c2ccccc12 |
5,612,081 | COc1cc(-c2nnc(SCC(=O)N/N=C\c3ccc(F)cc3)n2-c2ccccc2)cc(OC)c1OC |
87,582,977 | Cc1oc(=O)oc1COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC1=C(Br)C(=O)C12CCCCC2 |
453,586 | CC(C)=CCN1Cc2cc(Cl)cc3nc(NC#N)n(c23)C[C@@H]1C |
166,950,629 | COc1ccc2cc3[n+](cc2c1)CCc1cc(OC)c(OC)cc1-3 |
68,451,679 | Clc1cc(Cl)c(-c2nn[nH]n2)c(Br)c1 |
126,443,891 | C[C@H]1CCCCN1C1CN(C(=O)c2cccc(-c3cccc4[nH]ccc34)c2)C1 |
72,696,868 | CCCCNCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CNCCCC)ccc1-2 |
125,700,396 | O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)Nc1ccc(Br)c(Cl)c1 |
135,250,065 | CC1(C)N=C(c2ccccc2)N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3c-4ccc4cc(-c5ccc(N6C(c7ccccc7)=NC(C)(C)C6(C)C)cc5)ccc34)cc2)C1(C)C |
140,985,292 | NNC1NC(=O)[C@H](CC(=O)Nc2ccccc2)S1 |
69,417,156 | CC(C)(C)[Si]OC(C)(C)C1(c2ccccc2)CCN(CC(=O)c2ccc(Cl)cc2)CC1 |
162,044,873 | CCC(C)(C)C(=O)OC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1(C)C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1(C)CCC2CC1(C)OC2=O.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1(C)C3C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C.CCC(C)(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32.CCC(C)(C)C(=O)OC1CCC2CC1(C)OC2=O.CCC(C)(C)C(=O)OC1C... |
17,446,379 | CN(Cc1ccc(Cl)s1)C(=O)CSc1nn2c(=O)c(C(C)(C)C)nnc2s1 |
46,889,276 | CCOC(=O)c1ccc2c(c1)c1c(c(-c3ccc(Cl)cc3)[n+]2C)CCO1 |
90,012,702 | CC(C)(C)CC(=O)N1CCC(c2ccc(N(C(=O)[C@H]3CCNC3)c3cccnn3)cc2)CC1 |
69,343,772 | CCCCCC1(CNCc2cccc3ccccc23)CCNCC1 |
70,025,660 | CCC[Si](CCC)(CCC)c1cccc(Cl)c1C(=O)N(CC)CC |
170,759,412 | CCCCCCCCCCCCCCCCN(CCCCCCCC(=O)OC(CCCCCC)CCCCCCC)CCNCCN |
21,120,973 | CCC(N)(CCSC)C(=O)O |
97,010,951 | O=C(Nc1cccc2c1OCCO2)N1CCC[C@H]1CC1CCCCC1 |
166,951,492 | CC1Cc2ccccc2CS1 |
142,911,196 | CCCCOc1ccc(NC(=O)c2ccc(N)c(NN)c2)cc1 |
76,687,298 | O=C(CC1CCN(Cc2ccncc2)CC1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1 |
70,030,180 | COc1cccc(C(=O)C(c2ccccc2)C2CCNCC2)c1 |
159,134,905 | C1=CCNC1.C1=CNCC1.C1=NCCN1.C1=NNCC1.C1CCNCC1.C1CNCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnccn1.c1cncnc1 |
171,054,426 | C=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CCC1(C[C@@H](C)C(=O)N(C)OC)OCC(C)(C)CO1 |
124,624,977 | Cc1cc(NC(=O)[C@H](C)N[C@@H](C[C@@H]2CCOC2)c2ccccc2)on1 |
68,664,137 | Cc1ccc(C(=O)N(CCCN)C(c2nc3ccccc3n2Cc2cccnc2)C(C)C)cc1 |
140,315,214 | CCCCCCOc1ncc(C(F)(F)F)c(N(C)c2ccc(C(C)(C)C)cc2)n1 |
70,940,694 | COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)C4C(=O)C[C@@]3(C)[C@]1(C)CC2 |
20,269,730 | Oc1ccc(C(OC(c2ccccc2)c2ccc(O)cc2)c2ccccc2)cc1 |
53,201,307 | Cc1cc2nn(CC(=O)N(C)c3ccccc3)c(=O)n2c(Nc2ccc(C)c(C)c2)n1 |
117,871,778 | Cc1cc(C(=O)N2CCCC2c2noc(-c3cccc(C)c3C)n2)c(-n2nccn2)cc1C |
140,924,617 | CO[C@]1(CN2CCN3CCC(F)(F)C[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 |
165,048,860 | C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2NC(=O)CCSC2CCNC(C(C)C)C23)[C@@H]2C[C@@H]21.C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2NC(=O)CCSC2CCNC(C(C)C)C23)[C@H](C)C1.C=CC(=O)N1CCN(C2NC(=O)N3C4NC(C(Cl)CC42)C2C(F)CCCC2NC(=O)CCSC2CCNC(C(C)C)C23)[C@H]2C[C@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(Cl)cc24)-c2c(F)ccc... |
168,425,120 | CC(C)(C)c1cc2ccccn2n1.CC(C)(C)c1ccc2cncn2c1.CC(C)(C)c1cccc2ccnn12.CC(C)(C)c1cccc2cncn12.CC(C)(C)c1cccn2cncc12.CC(C)(C)c1ccn2cccc2c1.CC(C)(C)c1ccn2ccncc12.CC(C)(C)c1ccn2cncc2c1.CC(C)(C)c1ccn2nccc2c1.CC(C)(C)c1ccn2nccc2c1.CC(C)(C)c1ccn2ncccc12.CC(C)(C)c1cnn2ccccc12.COc1ccc2c(C(C)(C)C)cnn2c1.COc1cccn2ncc(C(C)(C)C)c12.Cc1c... |
59,908,477 | CCCC[C@@H](C(=O)N1CCCC1C(=O)Nc1cccnc1)[C@@H](F)C(=O)NO |
42,571,595 | COc1ccc(NC(=O)c2ccc(Cl)cc2-n2cnnn2)cc1OC |
10,987,043 | C[C@@H](CCO)NC(=O)OC(C)(C)C |
70,435,053 | CC(C)C[C@H](C[C@H](O)[C@H](CC1CCCCC1)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N(N)CCC(=O)OCc1ccccc1 |
89,511,975 | O=C(CN1C(=O)C(=O)c2ccc(F)cc21)OCc1ccccc1 |
160,513,279 | C.CC.Cc1c(C)c(C)c(C(=O)N(C)C(C)(C)C(C)(F)c2ccccc2)c(C)c1C |
15,948,354 | O=C(NCCO)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1 |
37,098,735 | O=C(COc1cccc(C(F)(F)F)c1)NC[C@@H](c1cccs1)N1CCOCC1 |
40,053,597 | CC[C@@H](C(=O)NCCCN1CCN(C)C[C@@H]1c1ccccc1)c1ccccc1 |
90,193,307 | C/C=C/c1cccc(C(C)CCc2ccccc2C(=O)N(CC)CC)c1 |
163,442,413 | C1=CC2c3c(cccc3-c3nc(-c4ccccc4)nc(-c4ccc5sc6ccccc6c5c4)n3)OC2c2c1n(-c1ccccc1)c1ccccc21.C1=CC2c3c(cccc3-c3nc(-c4cccnc4)nc(-c4cccc(-c5ccccc5)c4)n3)OC2c2c1n(-c1ccccc1)c1ccccc21 |
99,805,480 | O=C(N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2)c1cccc([N+](=O)[O-])c1 |
67,052,487 | C=CC(O)C#Cc1ccc(N(C)C)cc1 |
12,301,442 | O=c1oc2c(c(=O)n1CC1CCCCC1)CCC2 |
59,611,181 | COC(=O)N[C@H](C(=O)N[C@@H](CO)c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C |
58,892,019 | Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2cccnc2)Cc2cccc(C)n2)cc1 |
140,466,696 | CCC(OC1CCC(C(C)(C)C2CCC(OCCC[Si]3(C)O[SiH](C)O[SiH](C)O[SiH](C)O3)CC2)CC1)[Si]1(C)O[SiH](C)O[SiH](C)O[SiH](C)O1 |
24,852,184 | CCC(NC(=O)/N=c1\sc(C)cn1-c1ccc2c(c1)OC(F)(F)O2)c1ccccc1 |
75,499,689 | COCCn1nc(C)c(NCc2ccc3c(c2)OCCO3)c1C |
142,556,150 | CC.Cc1cn(-c2ccccc2)c2ncnc(Cl)c12 |
167,363,725 | c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)nc(-c5ccccc5)c4-c4ccccc4)cc3)n2)cc1 |
169,266,167 | CC.CCCCC1COC1 |
59,348,775 | C=CC(C=C)OCCCCN(CCCCOC(C=C)C=C)c1ccc(/C=C/c2ccc(CP(=O)(OCC)OCC)cc2)cc1 |
157,862,016 | C=CC[C@H](O)[C@H](C)S(N)(=O)=O |
144,298,034 | CC.Cc1cc(CCO)c(C)cc1CCO |
146,340,478 | CC1(C)c2cc(-c3ccc4ccccc4c3)ccc2N(c2ccc(-c3nc4cc5ccccc5cc4o3)cc2)c2ccc(-c3ccc4ccccc4c3)cc21 |
166,681,309 | COCCc1ccccc1Oc1ccc(N2CC[C@H](Oc3ccccn3)C2)c(CCO)c1 |
169,638,044 | CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3c(NC(C)=O)ccc(C(=O)OC4CC4)c3C2=O)ccc1OC |
159,260,386 | O=S(=O)(Nc1nc2ccccc2nc1Cc1ccc(N2CCOCC2)cc1)c1ccccc1 |
130,186,027 | CC1(C)c2ccccc2-c2cc3c(cc21)oc1c2ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cc4)cc2ccc31 |
91,898,247 | Cc1ccc(NC2=C(OC(=O)c3ccccc3C)OC(=O)C2Cl)cc1 |
6,437,252 | C=CC(C)(CCC=C(C)C)OC(OC(C)(C=C)CCC=C(C)C)/C(=C/c1ccccc1)CCCCC |
153,774,545 | CC(C(=O)O)=C(NC(F)(F)F)c1ccc(Cl)cc1 |
126,344,565 | CCN(CC)c1ccc(/C=C2\SC(=S)N(C)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 |
149,297,754 | CCC(C)(C=O)NC(=O)CCc1cnc[nH]1 |
168,802,150 | CC(C)(C)c1ccc(N(c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c2ccc3ccccc3c2-c2cccc3ccccc23)c(-c2ccccc2)c1 |
154,169,124 | CCc1cc(CC(=O)OC)ccc1O |
135,963,289 | CC(C)[C@H](NC(=O)C1(c2ccccc2)CC1)c1cc(=O)[nH]c(-c2cccnc2)n1 |
163,298,667 | CCCCCc1cc(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c(C/C=C(\C)CCC=C(C)C)c(OC2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1 |
47,038,049 | N#Cc1ccc(CN(CN2C(=O)CC3(CCCC3)C2=O)CC(F)(F)F)cc1 |
39,890,802 | CCc1ccccc1NC(=O)Cn1nnc2c(C)n(C)nc2c1=O |
70,825,270 | C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CC(NC(=O)CO)c1cccc(Cl)c1 |
129,442,171 | COC(=O)C1=C(C)N=c2sc(=Cc3cnn(C)c3C)c(=O)n2[C@H]1c1ccccc1 |
129,645,007 | O=[N+]([O-])c1c([N+](=O)[O-])c([N+](=O)[O-])c2ccccc2c1Cl |
141,406,166 | CCCOC(=O)C1(C(=O)O)CCCCC1(C(=O)O)C(=O)O |
121,392,452 | O=C1NC(c2ccc(O)cc2)C(C(=O)c2ccccc2)C(O)(C(Cl)Cl)N1 |
12,212,405 | COc1ccccc1CC(CC(=O)O)c1ccccc1 |
69,082,124 | O=C1C=CN(c2ccccc2)CN1 |
53,208,473 | COc1ccc2c(CNCCc3ccc(OC)c(OC)c3)c(C(=O)O)n(Cc3ccccc3F)c2c1 |
140,528,303 | C=C(C)C(=O)OC1(OC(=O)C(=C)C)CCCCCCCCCCC1 |
53,619,326 | Cn1nc(Br)c2c(NCCSCCCO)ncnc21 |
87,791,652 | CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)cc2)[C@@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 |
50,960,498 | CSc1cccc(CNc2nc(C)nc3c2CCN(C)CC3)c1 |
130,209,492 | CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)cc(-c2cccc3c2sc2ccccc23)n1 |
87,948,069 | CCCCC(C#CO[Si](C)C)CCC |
100,168,113 | CCNS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCCCO)cc1 |
21,076,898 | Cc1nc(C(C(C)C)N(CCCN)C(=O)c2ccc(C(F)(F)F)cc2)n(Cc2ccccc2)c(=O)c1C#N |
125,142,241 | C[C@@H]1CCN(c2cc(C#N)ccn2)[C@@H](c2ccco2)C1 |
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