CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
137,113,980 | Fc1ccccc1-c1cccc2[nH]c(-c3n[nH]c4cnc(-c5cnccn5)cc34)cc12 |
70,628,282 | COC(=O)CCCc1ccsc1 |
89,545,961 | CCCCOc1ccc(C2CCC(C3CCC4(CC3)OCCO4)CC2)c(F)c1F |
100,572,911 | CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] |
134,232,700 | O=C1c2c(OCc3ccccc3)noc2C[C@@H]2C=CCC[C@]12O |
141,571,360 | CCC(C/C=N/C=N/Cc1ccc(Cl)cc1)n1ccnc1 |
160,792,912 | CC(C)(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CC(N)=O)NC(=O)CCN1C(=O)C=CC1=O.CC(C)(C)C(=O)[C@H](CCCNC(N)=O)CC(=O)[C@H](CCCNC(N)=O)NC(=O)CCN1C(=O)C=CC1=O.CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCC(=O)O)C(=O)C(C)(C)C.C[C@H](CC(=O)[C@H](C)NC(=O)CCN1C(=O)C=CC1=O)C(=O)C(C)(C)C |
126,746,229 | CC#CCOC(=O)F |
137,039,739 | CN(C)CCOc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3n2)c1 |
75,511,697 | Clc1cc(CNCCc2cn3c(n2)CCCC3)cc2c1OCCO2 |
88,269,340 | O=NC(C(=O)Nc1ccc(-c2ccccc2)cc1)C(O)C(=O)N1CCCC1 |
153,282,051 | c1ccc(-c2ccc(N(c3ccc(S(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc4c(c3)[Si]3(c5ccccc5Oc5ccccc53)c3ccccc3S4)cc2)cc1 |
87,409,898 | NS(=O)(=O)OC1CCCc2ccccc21 |
137,080,887 | CCOc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Br)c1O[C@@H](C)CC |
144,901,427 | [O-][S+]1CCN(c2ccc(-c3cnn(-c4cc(F)c(F)c(F)c4)c3)cc2)CC1 |
148,063,302 | C=C1C(C)=C(COC)C(=O)N1NC1=CC=C(C(F)(F)F)C(CC)=NC1 |
137,350,732 | CC(C)=CCC/C(C)=C/CCC(=O)OC(/C=C(\C)CCC=C(C)C)CC(=O)O |
163,823,620 | O=C(O)[C@@H]1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1C(=O)C1(c2ccccc2)CCCCC1.S |
89,668,036 | CC(C)Cc1cc(-n2c(-c3ccccc3)c(Br)c3ccccc32)cc(C(C)(C)C)c1 |
69,273,983 | CN(C)CC(F)C(Oc1c(F)ccc2sccc12)c1cccc(F)c1 |
130,360,828 | FC1(F)CCCC(C2c3sccc3-c3cncn32)C1 |
139,420,708 | [H]/N=C(\CC=O)c1cc(F)ccc1NCc1ccc(NC(=O)c2ccc3ccccc3c2)cc1 |
129,288,124 | N#Cc1c(NS(N)(=O)=O)cccc1OC[C@H]1CCCCN1C(O)NCc1ccncc1 |
170,023,982 | CC#Cc1ccc(-c2nnc(NC)c3ncccc23)c(O)c1 |
22,400,592 | COc1cccc(C(=O)NN(C(=O)c2ccc(C)c(F)c2)C(C)(C)C)c1C |
158,838,739 | CCCCn1cc([C@]2(O)CCC3C4CCC5=C/C(=N/OC)CC[C@@H]5C4CC[C@@]32C)nn1.CCCCn1cc([C@]2(O)CCC3C4CCC5=C/C(=N/OC)CC[C@]5(C)C4CC[C@@]32C)nn1.O=C=O.O=C=O |
124,522,662 | Clc1cccc(C2C[C@H]3CC[C@@H](C2)N3)c1Cl |
139,401,955 | N#Cc1cc(-n2c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc32)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1-n1c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 |
67,762,482 | CC(C)(C)CN1C(=O)C(CC(=O)Nc2ccc(O)c(C(=O)O)c2)OC(c2cccc3ccccc23)c2cc(Cl)ccc21 |
57,481,366 | CCOC(=O)CC(C(C)=O)(C(=O)OC(C)(C)C)C(=O)c1cncc(Br)c1 |
70,957,722 | CC1CCCCC(N2CCC3(CC2)CNc2ccc(F)cc23)C1 |
129,523,906 | FC(F)(F)c1cc(N2C[C@H]3C[C@H]2CO3)ncn1 |
170,774,506 | CC(C)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C[C@H]1C[C@@H]1C)C(=O)C(N)=O)C2(C)C)C(C)C |
124,597,605 | COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(OCc6ccc7c(c6)OCO7)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1 |
59,466,001 | CCN1CCN(c2ccc(S(=O)(=O)NC)cc2)C1=O |
2,032,320 | COc1cc(-c2nnc(SCc3ccccc3Cl)o2)cc(OC)c1OC |
10,978,306 | O=C(NC(C1CC1)C1CC1)OCCCc1cnc[nH]1 |
58,191,658 | Cc1ccc(-c2scc(NC(=O)c3nc4cccc(O)c4o3)c2C(=O)O)c(F)c1F |
160,211,786 | O=C1CC(=O)NC(C(F)(F)F)=N1.O=c1cc(CCCC2CC2)c2c(=O)[nH]c(C(F)(F)F)nc2o1 |
84,587,109 | CCc1noc(CC)c1CC(=O)NCc1cc(F)cc2c1OCOC2 |
57,724,581 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(O)cc1 |
18,450,921 | CC(=O)Nc1cccc(-c2cnc(N)c3c(-c4ccc(N)cc4)csc23)c1 |
118,302,880 | O=C(O)CCN1CCC(CN[C@@H]2CC2c2ccccc2)(COCC2CCC2)CC1 |
135,324,543 | CNC(=O)c1cc(C(=O)N[C@@H]2C[C@H]2C)cnc1OC |
160,674,207 | C.CC(=O)CCC(=O)N(C)C1CCN(C(C)(C)C)CC1.CC(=O)CCC(=O)N1CCN(C(C)(C)C)CC1.CC(=O)CCCC(=O)N(C)C1CCN(C(C)(C)C)CC1.CC(=O)CCCC(=O)N1CCN(C(C)(C)C)CC1 |
158,050,183 | CC(C)(C)c1ncc(-c2ccc(CNCCCN=C(N)N)cc2)c(=O)[nH]1.CCCOC[C@@H]1C[C@@H](NC(=O)NC(C)(C)C)CN1C[C@@H](F)CN |
167,147,960 | CC(C)c1cc(C#N)cc(C(C)C)c1NC(=O)NSc1cc(C#N)cc(C(C)(C)O)c1 |
87,459,976 | CC(C)COCCOCCOC(=O)CCCCC(=O)O |
124,821,773 | C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C[C@@H](c2ccccc2)O1 |
9,951,641 | CCn1cnc2c(Nc3cccc(C#N)c3)nc(NC3CCC(O)CC3)nc21 |
69,127,242 | C(=C/C(=N\c1ccc(SC2CCCCC2)cc1)Oc1ccccc1)Oc1ccccc1 |
160,095,650 | CNC(=O)NCCC[N+](C)(C)C.C[N+](C)(C)CCCNC(=O)NCCC[N+](C)(C)C |
156,426,721 | COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4cc(Cl)cnc4n3CC3CC3)n(C)c12 |
19,801,365 | O=C1C2C=CCCC1CCC2 |
3,115,605 | O=C(CCS(=O)(=O)CCN1CCOCC1)NCNC(=O)CCS(=O)(=O)CCN1CCOCC1 |
22,431,870 | COc1cccc(CNC(=O)c2nnc(Cc3ccc4c(c3)OCO4)o2)c1 |
143,262,388 | C/C=C\C=C/C(F)=C/NC1N(C)c2cnc(NCCCCO)nc2N1CC(C)C |
87,880,276 | C=CC(=O)NC(C)C.C=CC(=O)NCOCC |
70,657,630 | Cc1ccc(OCC2CCC(C)N(CC(O)C3(c4ccc(Cl)cc4)CCC3)C2)cc1 |
124,917,487 | C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H]1C[C@@H]1OCC(=O)[C@@]12O |
143,449,437 | CC.Cc1cncc(Cl)c1C |
170,764,934 | CC(C)(C)OC(=O)N1CCC(c2ccccc2)(n2cc(-c3ccc(OC(F)(F)F)cc3)cn2)C1 |
17,681,810 | CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)c(Cl)c1 |
16,762,318 | COC(=O)c1ccccc1Nc1c(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)nc2ccc(Cl)cn12 |
79,073,336 | N#Cc1cccc(-c2nc(Cl)ncc2F)c1 |
141,882,484 | CN(Cc1cccc(Cl)c1)S(=O)(=O)Cc1cncn1Cc1ccc(C#N)cc1 |
128,994,131 | CN(C[C@@H]1C[C@H](F)CN1c1ccncn1)C(=O)CCn1cncn1 |
160,030,602 | C.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.CP.[Cu+2].[Cu].[Pt+2].[Pt].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 |
1,854,186 | O=C1NC(=S)N/C1=C\c1coc2cc(I)ccc2c1=O |
133,081,897 | CC(C)[N+]1=C2C=CC=CC2C(=O)N(c2ccc(C#Cc3ccccc3)cc2Cl)C1=O |
91,787,473 | CN(Cc1n[nH]c2c1CCC2)C(=O)CCS(=O)(=O)c1ccccc1 |
158,908,633 | C=CC(=O)NCCN(CCNC(=O)C=C)C(=O)CCC(=O)NCCOCCOCCN1C(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C1=O.CCC |
98,130,517 | CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc([N+](=O)[O-])cc1O |
162,178,537 | CCOc1ccccc1C(CC(=O)O)CC(=O)c1c(C)nc2c(OCC)cccn12 |
15,257,078 | COC(=O)c1ncccc1C(C)=O |
155,023,727 | CN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC2(CCC(Cc3ccc4[nH]c(=O)[nH]c4c3)C2)N1)C1CC1 |
136,162,124 | O=C(c1c(F)cccc1F)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[nH]2)C1 |
169,706,916 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
91,858,226 | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
156,539,731 | Cc1cc2ncc3c(n2n1)C(C(F)(F)F)CCN3C(=O)Nc1cnc(-n2nccn2)c(Cl)c1 |
167,109,856 | COC(=O)CC1C2(C)CC3(O)C(O)(C2OC(C)=O)C2OC(=O)C(C(=O)C(C)C)C4C(C)(C(OC(C)=O)c5ccoc5)CCC(O)(C42O)C13C |
22,225,407 | Cc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1ccc(=O)n2-c1ccc(C(N)=O)cc1 |
140,156,734 | Cc1c(C(=O)NC(C)(C)C)nn(-c2ccc(C#CCNC(N)=O)cc2Cl)c1-c1ccc(Cl)cc1 |
162,016,496 | Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N[C@@H](CCCCCC(=O)O)CC3)cc1.Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N[C@H](CCCCCC(=O)O)CC3)cc1 |
163,985,761 | C=CCC(C)(C=O)c1ccccc1.CC(=O)c1ccccc1 |
142,408,169 | C=C/C=C(\C(=C)Cl)C(=O)N1CCC=C(C=C)C1 |
19,358,571 | O=C(O)CCC(=O)N1CCC(N2CCCCC2)CC1 |
141,532,723 | O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1Cl |
88,206,700 | CSc1ccc(C(C=O)c2ccccc2)cc1Cl |
136,479,416 | CC(=O)NCC1CN(c2ccc3c(c2)-c2onc(-c4ccc(O)cc4)c2CCC3)C(=O)O1 |
160,620,734 | COc1ccc(CO[C@@H]2C[C@@H]3OC(=O)C[C@@H]3[C@H]2CO)cc1.COc1ccc(CO[C@@H]2C[C@H](O)[C@H](C/C=C\CCCC(=O)O)[C@H]2CO)cc1.COc1ccc(CO[C@@H]2C[C@H](O)[C@H](C/C=C\CCCC(=O)OCc3ccccc3)[C@H]2CO)cc1.O=C(O)CCCCP(PBr)P(Br)PBr |
134,587,569 | CN(CCNC(=O)O)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1 |
2,441,986 | CC(C)n1c(O)c(/N=N/C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2ccccc21 |
130,317,795 | C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC |
703,990 | COc1ccccc1-n1c(=S)[nH]c2ccccc2c1=O |
57,782,638 | CC1(C)c2cc3c(cc2-c2c1cc(-c1cccc4ccccc14)c1ccccc21)C(C)(C)c1cccc2c(-c4cccc5ccccc45)ccc-3c12 |
156,182,074 | COCCNC(=O)CC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2 |
134,510,250 | CC(C)c1nc(-c2ccc(C3=CCCC=C3)cc2)nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1 |
159,400,062 | Cc1ccc(N(c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C)c6ccccc56)c5cccc6c5oc5ccccc56)cc(-c5ccccc5)c5ccc2c3c54)c2cccc3c2oc2ccccc23)c2ccccc12 |
137,486,029 | COc1ccc(C)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CC(O)(C(F)(F)F)C3)C4)C2)C1 |
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