CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
72,913,601 | OCCN1CCN(C2CCN(c3ncccn3)CC2)CC1 |
22,465,381 | Oc1ccc2c(c1)C(Cc1cnc[nH]1)C(c1ccccc1)C2 |
157,151,836 | C.CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21.CF.COc1cc2c(cc1OC)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c(C)c(C)c(C#N)c1O3.N#Cc1c(F)c(F)c(C#N)c(F)c1F.O=COO.S=BI.[H][H] |
88,682,898 | S=C(COCC(=S)c1ccc(C2CCCC2)cc1)c1ccc(C2CCCC2)cc1 |
167,088,744 | C=C=CC(CS)Cc1ccccc1 |
161,359,194 | CC(C)(C)OC(=O)N(c1nc(C#CCOC2CCCCO2)nc2c1cnn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)C1CCCC1.CC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(C#CCOC4CCCCO4)nc32)[C@@H]2OC(C)(C)O[C@@H]21 |
69,926,587 | COc1cnc(Sc2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc2)s1 |
71,052,478 | Cc1ccc(C(=O)CO[C@H]2CCC(NC(=O)OCc3ccccc3)C2)cc1 |
46,959,251 | Cn1c2ccccc2n2c(=O)n(CC(=O)NCCCN3CCCC3=O)nc12 |
124,106,750 | C[C@H](N)C(=O)Oc1ccc(CC(=O)NNC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1 |
69,861,789 | NC(=O)O[C@H](Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)CC(O)c1cccc(Cl)c1 |
139,952,546 | CCCCCCCCCN(C)C1CCCOCCCC(N(C)CCCCCCCCC)Oc2ccc(cc2)O1 |
70,695,937 | CC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)CC=C(C)C)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O |
124,280,649 | CNc1nc(Nc2cc(F)ccc2F)cc(-c2ccncc2)n1 |
21,919,112 | COC1=C(OC)C(=O)C(Cc2ccc(-c3ccncc3)c(C(=O)NC3CC3)c2)=C(C)C1=O |
7,188,421 | Cc1c(C)c(C)c(CSCC(=O)NNC(=S)N[C@H]2C[C@@H]3C=C[C@@H]2C3)c(C)c1C |
157,830,297 | CC.CC(C)(C)O.CCCOc1ccc(N)nc1.CCCOc1ccc(Nc2cc3c(cn2)cc(-c2ccccc2)c(=O)n3CC)nc1.CCn1c(=O)c(-c2ccccc2)cc2cnc(Cl)cc21.CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccc(OCCO)cn3)cc21 |
58,070,094 | CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CCC(=O)CCCCN(C)C |
23,030,926 | CCc1cccc([Si]COc2ccccc2O)c1CC |
169,664,511 | CCS(=O)(=O)N1CCC(C(C)S)CC1 |
127,046,705 | COc1cc(/C=C/C(=O)/C=C/c2cccs2)ccc1OCc1cn(CCCOc2cc(=O)oc3ccccc23)nn1 |
22,572,052 | C=Cc1ccccc1CCCCCCCCCCc1ccccc1C=C |
89,801,711 | C[C@@H](OC(=O)c1ccccc1)C(=O)O |
132,012,145 | CN(C1COC1)N1CCCCC1 |
44,459,868 | CCCCN(C(=O)CCCC[C@H]1SCC2NC(=O)NC21)c1ccc(C(=O)OCCN(C)C)cc1 |
11,299,091 | O=C(O)c1nc(Cl)ccc1C(F)(F)F |
135,750,783 | Cc1cc2nc(-c3cc(NC(=O)Cc4ccccc4)n[nH]3)[nH]c2cc1C |
70,942,099 | CCC(CC)(CC)C[C@@H]1N[C@H](OC(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F |
98,208,180 | CCOc1ccc(N2C(=O)[C@H]3N=NN(Cc4ccc(C)cc4)[C@H]3C2=O)cc1 |
91,767,728 | Cc1nc(=O)[nH]c(C)c1CCC(=O)N[C@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1 |
89,158,494 | COc1ccc2nc3cc(Cl)ccc3c(C(N)CCCN(C)CC3CC3)c2c1 |
44,527,532 | COc1ccccc1CCNC(=O)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1 |
129,478,993 | CN1CCN(C(=O)c2ccc3[nH]ccc3c2)C[C@@H]1c1nccn1C |
138,476,138 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)cc21 |
141,019,450 | CN(C)CCNN(C(=O)O)c1ccccc1 |
59,614,042 | Cc1ccc(CN(C)C(=O)c2cc(C(=O)N3Cc4ccc(OCCCN5CCNCC5)cc4C3)c(O)cc2O)s1 |
58,240,603 | CCCCCCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC |
67,023,607 | CC(=O)N1CCN(c2ccc3nc(N)c(C#N)c(NCc4ccccc4)c3c2)CC1 |
155,132,643 | CC[C@@]1(CO)CC[C@@H](C2(C)C=C(F)C=CC2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1 |
56,873,917 | COc1ccc(C2(C(=O)N3C[C@H]4CC=CC[C@H]4C3)CC2)cc1 |
168,161,594 | CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCC(CN4C(C)CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4C)CC3)cc2OC)ncc1C(F)(F)F |
89,712,449 | CCCc1ccc(C2(c3ccc4c(c3)CC4)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1 |
20,593,244 | CC(NC(=O)CCc1ccc(OP(=O)(O)O)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 |
118,617,179 | COc1ncc(-c2ccc3nccc(=O)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F |
162,358,723 | COc1nc(-c2ccncc2)nc(Sc2ccc(C)cc2)c1C(F)(F)F |
161,224,925 | c1ccc(-c2cccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1.c1ccc(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccccc2-c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2ccccc2-c2cccc3c2sc2ccccc23)cc1 |
163,222,526 | CC.CCOc1ccc(C(=O)NC2c3cc(F)c#cc3OC(C)(C)[C@H]2O)cc1CN1C(=O)CC(C)N=C1N |
70,817,091 | COC(=O)c1c(Cn2ccc(C(=O)NC3C4CC5C[C@@H]3CC(O)(C5)C4)cc2=O)c(=O)c2ccc(Cl)cc2n1-c1ccccc1 |
145,808,243 | CC(C)(CCCP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O |
97,376,219 | O=C(C[C@H]1CC2(CCN(Cc3ccc(F)cc3)CC2)Oc2ccccc21)NCC1CC1 |
164,742,811 | Oc1ccccc1-c1nc2c(-c3cccc(-c4cccc(Cc5ccccc5)n4)c3)cccc2n1-c1ccccc1.[Pt] |
169,089,481 | COc1cc(OC)cc(C2CC(O)C2)c1 |
130,201,710 | Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)C(C)C3)c2C)cc1C#N |
145,258,638 | CC(C)(C)OC(=O)N1CC=C(c2cnn(/C(S)=C/C(N)=O)c2)CC1 |
118,186,751 | COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)C1C[C@H](OCC(C)C)C(=O)C3 |
146,622,959 | CN1C(=O)C(c2cccc(-c3cncnc3)c2)(c2cncc(C(F)(F)F)c2)N=C1N |
3,157,056 | CC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2 |
169,081,444 | O=C(c1c(F)ccc(N(OC(=O)C(F)(F)F)S(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncc(-c3ccc(N4CCNCC4)cc3)cc12 |
24,793,023 | CCc1ccc(CN(C)C(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1 |
154,214,985 | CC(=O)OCCNC(=O)c1ccc(N)cc1C(=O)O |
3,578,236 | O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1 |
117,944,142 | COc1ccc(C)c(N(CC(=O)N2CCOCC2)S(=O)(=O)c2ccccc2)c1 |
86,344,711 | CN(C)C(=O)c1cccc(-c2cc(C(F)(F)F)c3c(-c4ccccc4)nn(C)c3n2)c1 |
16,418,670 | O=C(CCCc1c[nH]c2ccccc12)Nc1ccccn1 |
40,478,023 | COc1cccc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)c1 |
122,672,693 | O=C(NC1CCC2(CC1)CCN(c1ccc(F)cc1)C2=O)c1cnn2cccnc12 |
20,142,764 | Brc1ccc2c(c1)CC(Cc1ccccc1)C2 |
58,985,152 | CNC(=O)C1CCN(C(=O)CN2CCC(C(=O)Nc3ccc(O)cc3)C2)CC1 |
160,181,686 | CS(=O)(=O)Nc1ccc2[nH]nc(-c3ccc4ccccc4c3)c2c1F.O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4s3)c2c1F)C1CC1.O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4s3)c2c1F)C1CCCO1.O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4s3)c2c1F)c1ccco1.O=C1CC[C@@H](C(=O)Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2F)N1 |
8,007,298 | COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(SC)c([N+](=O)[O-])c1 |
159,678,922 | C[C@@H](Cc1ccccc1)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1.O=C(NCCNS(=O)(=O)c1ccccc1)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1SOOc1ccccc1 |
21,060,759 | [C-]#[N+]c1ccc(S(=O)(=O)Nc2cccc(NC(=O)C3(C)CC3)c2)cc1 |
4,521,724 | Fc1c(F)c(F)c(SC(Sc2c(F)c(F)c(F)c(F)c2F)=C(Sc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)c(F)c1F |
6,104,871 | COc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O |
2,457,626 | CCOc1ccc(-n2c(S[C@@H](C)C(=O)N(C)c3ccccc3)nc3ccccc3c2=O)cc1 |
89,360,408 | NCC1=CSC2C=CC(Cl)=CC12 |
163,553,225 | C[IH]CC1c2cccc(c2)C1C[IH]C |
121,347,665 | CC(N)c1cccc(-c2cc(CCC3CCCC3)cc(COc3ccccc3CC(=O)O)c2)c1F |
67,791,406 | O=c1oc(CCCCc2ccco2)cc(O)c1C(c1ccccc1)C1CC1 |
20,937,534 | CCn1cc2nc(SC)n(Cc3ccccc3)c(=O)c2n1 |
58,775,615 | COc1ccc(-c2nn3c(NCCCCNC(=O)CCCCC4SC[C@@H]5NC(=O)N[C@H]45)cccc3c2-c2ccnc(NC3CCCC3)n2)cc1 |
72,007,790 | Cc1ncc(CNC(=O)C(=O)Nc2ccc(Cl)cc2F)s1 |
59,984,498 | C[C@@H]1SCC(=O)[C@H]1NC(=O)OC(C)(C)C |
139,569,093 | C=C(OC)[C@H](CI)NC(=O)OC(C)(C)C |
129,605,444 | CCOc1cccc([C@@H]2C[C@@H]2C(=O)NC[C@@H](c2ccc(C(C)C)cc2)N2CCOCC2)c1 |
135,762,621 | N/N=C1\NN(c2ccc([N+](=O)[O-])o2)CS1 |
16,674,410 | O=C(Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O)N1CCCC1 |
2,617,090 | Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)n2N)cc1 |
94,202,397 | CN(C)c1ncccc1CNC(=O)NC[C@]1(N2CCOCC2)CCSC1 |
160,277,229 | C.C.C.C1CCC1.C1CCC1.C1CCC1.C1CCC1.N=S.N=S.N=S.N=S |
140,945,825 | C[C@H]1[C@H]2Cc3ccc(O)cc3C1(CCNS(=O)(=O)c1ccc(F)cc1)CCN2C |
23,295,202 | Cc1nc(Cn2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)cs1 |
57,822,240 | CC(C)NC(=O)C1=C(OC(C)C)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 |
5,371,631 | COc1ccc(/C=N\NC(=S)Nc2ccc(Cl)cc2)cc1 |
124,915,718 | COC(=O)[C@@]1(C)CC[C@@]2(C(=O)O)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@@H]6CO[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
68,882,169 | CCOC(CCO)c1ccc(OCCc2ccc(CC)cn2)cc1 |
57,720,147 | CCOC(=O)c1cn2c3c(cc(NCCOCc4ccccc4)cc3c1=O)CCC2 |
21,254,673 | COCCNc1cccc(OCc2ccccc2)c1[N+](=O)[O-] |
167,505,039 | CC(c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3CCP(C)(C)=O)ccc2F)[nH]1)c1cccc(CCC=O)c1F |
54,689,014 | CCC(C)c1ccccc1SC1=C(O)CC(c2ccccc2)(c2ccccc2)OC1=O |
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