CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
1,289,527 | CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 |
132,050,016 | C/C=C/C(=O)/C=C/c1ccc(N(C)C)cc1 |
69,404,409 | CCCCOC(=O)NCCCCCc1ccccc1 |
132,597,757 | Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3C[C@@H]4OCCO[C@H]4C3)n2)cn1 |
92,598,506 | Cc1ncsc1C(=O)NC1CCN(CC2(c3ccccc3)CCCCC2)CC1 |
69,938,462 | COC(=O)c1ccc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)no2)cc1 |
117,780,054 | COC(=O)C(OC(C)(C)C)c1c(C)ccc(O)c1-c1ccc(C)cc1 |
55,253,318 | C[C@H]1CNC(=O)CN1 |
126,046,799 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 |
44,477,637 | COc1ccc(C2c3ccccc3Oc3ccc(OC)cc32)cc1 |
21,500,655 | CCCCCCCCOc1cc([S+]([O-])CC)c2oc3ccc(C(=O)O)cc3c(=O)c2c1 |
22,999,183 | COc1cc(NC(=O)Cc2ccccc2C(F)(F)F)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1 |
121,420,650 | C=CC(=O)OCCCC(CCCCCCC)CCCCCCC |
5,355,828 | C/C(CCc1ccc(O)cc1)=N/Nc1ccccc1 |
20,056,644 | NNNNNN |
16,579,336 | COc1ccccc1-n1nnnc1SCc1ccc(C(=O)Nc2ccccc2)cc1 |
89,807,318 | CS(=O)(=O)N1C(=O)S/C(=C\c2ccc(Oc3cc(OC4CCN(C(=O)O)CC4)ncn3)cc2)C1=O |
161,809,767 | COc1ccc(C(=O)O)c(CBr)c1C |
141,584,230 | CC(=O)NCCc1cccc2cccc(OCCCCOc3ccc4cccc(CCNC(=O)C5CC5)c4c3)c12 |
46,835,434 | CC(C)c1nc(Cl)c2ccccc2n1 |
88,356,608 | C[Si]OC(C)C.Cc1c[cH-]c2ccccc12.Cc1c[cH-]c2ccccc12.[Zr+2] |
67,058,953 | Cc1cc(-c2ccccc2CS(=O)(=O)N(C)CC(O)CNC(C)(C)Cc2ccc3ccccc3c2)ccc1C(=O)O |
129,618,937 | COCCn1cncc1CNC(=O)[C@@H]1CCOC(C)(C)C1 |
144,839,570 | CC1CC1.O=C1Cc2ccccc2N1Cc1nc(OCC2CCOC2)c2ccccc2n1 |
85,856,524 | CC(C)CCC(=O)Br |
156,302,196 | CCOC(=O)C(C)(C)n1cc(-c2ccnc(N(C)c3cnn(C)c3)n2)cn1 |
39,058,529 | CCOc1cc(/C=N/NC(=O)Cc2nnc(N)s2)ccc1OCCOCCOc1ccc(C)c(C)c1 |
46,258,807 | COc1ccc(OC)c(CCNC(=O)c2ccc(/C=C3\Sc4ccccc4N(Cc4cc(C)ccc4C)C3=O)cc2)c1 |
139,604,578 | O=C(Cc1ccco1)Nc1cccc(OC(F)(F)Cl)c1 |
18,947,160 | COc1cc2[nH]cc(C3=C(c4cn(CCN(C)C)c5cc(OC)c(OC)cc45)C(=O)NC3=O)c2cc1OC |
49,815,827 | CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(C#N)cc3)c3ccccc3n12 |
19,656,778 | N#Cc1c(-c2cccnc2)cc(-c2ccc3ccccc3c2)[nH]c1=O |
170,978,138 | CN1CCN(/N=C/c2cc([N+](=O)[O-])ccc2Cl)CC1 |
69,608,931 | C[C@@H](C[C@H](NC(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1)C(=O)NC1(C#N)CCS(=O)(=O)CC1)c1ccccc1 |
124,778,256 | C[C@H](C(=O)O)N1CC[C@@H](Cc2ccc(F)cc2)C1 |
141,766,737 | C=CC1=C2/C(=C\C)C(=O)CCC2CCC1 |
89,140,298 | NC(=O)/C(C#CCNC(=O)CCSSCC(N)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)O)=C\N(C=O)C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 |
166,459,436 | CC.CC.CC1c2c([nH]c(N)c2/C=C(\N)c2ccccc2O)CCN1c1ncc(N2CCC(N3CC4(CNC4)C3)CC2)cn1 |
164,859,683 | Cn1ccc(-c2cc(B(O)O)cnc2N)n1 |
121,289,959 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C(N(C)C)C2O)[C@@H](CCNCc2cn(-c3cccc4ncccc34)nn2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO |
54,468,829 | CCCCC(=O)NC1=C(C2CCCC2)c2cc(OC)c(OC)cc2C1=O |
167,268,390 | C=CC(=O)OCCOc1ccc(C#Cc2ccc(-c3c(C)cc(C#Cc4ccc5cc(OCCOC(=O)C=C)ncc5c4)cc3C)cc2)cc1 |
129,264,163 | COC(=O)c1cc(N)c(C(=O)C[C@@H]2N[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)C2[N+](=O)[O-])cc1OC |
142,096,170 | O=C(NO)c1ccccc1[S+]([O-])N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1 |
122,197,499 | C[C@@H]1[C@H]2c3cc(NCc4ccccc4)ccc3C[C@@H](c3ccc(NCc4ccccc4)cc32)N1CC1CC1 |
267,019 | O=C(CCCC(=O)NN=Cc1ccc(Cl)cc1Cl)NN=Cc1ccc(Cl)cc1Cl |
53,061,232 | CCOc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5)c(=O)[nH]c4c3)n2)cc1 |
138,725,611 | Cc1c(-c2[nH]c3ccc(N[C@@H](C)C[C@H](C)NC(=O)CN(C)C)nc3c2C(C)C)cn2ncnc2c1C |
23,206,815 | O=S(O)CC(F)(F)C(F)(F)F |
129,054,895 | COCc1ccc(C(C(=O)Nc2ccc(S(C)(C)C)cc2)N(C)C(=O)c2cc(=O)[nH]o2)cc1 |
8,806,060 | O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CC[C@H]2CCCC[C@H]2C1 |
21,873,920 | Cc1cn2c(n1)C1=C(CC2)C(=O)C(O[Si](C)(C)C(C)(C)C)C(c2ccccc2)N1 |
68,654,126 | CC(Oc1ccc(Cl)cc1)c1nnc(NS(=O)(=O)c2ccc(F)c(Cl)c2)s1 |
156,582,031 | CON1C(=O)[C@@](Cc2c[nH]c3ccccc23)(SC)NC(=O)[C@H]1CO |
87,786,700 | CC(C)(C)OC(=O)NC(CS)C(=O)NC(CC(O)CO)c1ccccc1 |
118,005,074 | Cc1c(F)c(F)nc2[nH]c(=S)c([C@@H]3O[C@H](CO)C(O)[C@@H]3O)cc12 |
76,282,678 | COc1c(F)cccc1-c1c[nH]c2ncc(Nc3ccc(N4CCN(C)CC4)c(F)c3)cc12 |
164,963,214 | C=CC(=O)N1CC[C@@H](N2Cc3nc(N/N=C\c4cccc(C)c4)nc(N4CCOCC4)c3C2)C1 |
56,763,445 | COCCn1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)c2ccccc2c1=O |
142,807,439 | CC(F)(F)c1cc(-n2nnc(-c3ccccn3)n2)ccc1-c1ccccn1 |
159,607,375 | CC(CS(=O)(=O)O)OC(=O)C12CC3CC(CC(C3)C1)C2.CC(OC1C2CC3C1OS(=O)(=O)C3C2)C(F)(F)S(=O)(=O)O.CC1(OC(=O)COC23CC4CC(C2)C2(OC5C6CC(C5O2)C(C(F)(F)C(F)(F)S(=O)(=O)O)C6)C(C4)C3)CCCC1.CC1(c2cc(I)cc(I)c2)OC2C3CC(C2O1)C(C(F)(F)C(F)(F)S(=O)(=O)O)C3.O=C(OCCC(C(F)(F)F)S(=O)(=O)O)C1CC2CCC1C2.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(CC(C... |
16,100,357 | C[C@H]1OC(=O)[C@@H]2C[C@@H]3CC4(CC[C@H]3[C@H](C(=O)O)[C@H]12)OCCO4 |
16,393,778 | O=C(CN1CCc2ccccc21)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O |
157,589,843 | COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)N(C)C)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)CC5CCCCCCC[C@H](NC(=O)N[C@H](CN5C(=O)c6ccccc6C5=O)C(C)(C)C)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O... |
100,020,576 | Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C(N)=S)[C@@H]2c2cccc(Cl)c2)cc1 |
40,905,089 | CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccc(CC)cc2)cc1C |
159,511,570 | C.COC(=O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C)O.COc1ccc(C(Br)c2ccc(P)cc2)cc1 |
164,021,647 | c1ccc2c(c1)ccc1ccc(-c3nc(-c4ccc(-n5c6ccc7oc8cccc9c8c7c6c6c5ccc5c7ccccc7n9c56)cc4)nc4c3oc3ccccc34)cc12 |
92,551,016 | C[C@@H](C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)N1CCCC1 |
145,128,418 | C[C@@H](c1cn2ccc(Cl)c2c(=O)n1-c1ccccc1)N(C)c1nc(N)nc2c1C(=O)NC2 |
167,098,440 | C=C(c1ccc2c(-c3ccc(C)cc3)cn(CC(C)C)c2n1)N1CCNC(=O)C1(C)C |
129,158,479 | NC(=O)C1=CSC2C1=Cc1ccc2[nH]1 |
140,089,494 | C#Cc1cccc(C(=O)Nc2c(-c3cc(O)ccc3C3(c4ccc(O)cc4-c4ccc(O)c(C#C)c4NC(=O)c4cccc(C#C)c4)c4ccccc4-c4ccc(C56CC7CC(C)(CC(C)(C7)C5)C6)cc43)ccc(O)c2C#C)c1 |
142,652,222 | CC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCC1(C(=O)N[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)CCCCC1 |
18,586,253 | COc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccncc3)cs2)cc1 |
88,421,109 | CC(C)C(NC(=O)[C@@]1(C(=O)[C@@H](N)C(C)(C)C(=O)c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)CCCN1)C(O)C(F)(F)F |
32,459,352 | CN(Cc1ccccc1NC(=O)CCCNC(=O)c1ccsc1)C1CCCCC1 |
125,780,819 | CC(C)Oc1cccc(NC(=O)/C(C#N)=C\c2cc(Br)c(OCc3ccccc3)c(Br)c2)c1 |
135,727,770 | CCCC/N=C(\C)c1c(CCC)[nH]n(-c2ccc(F)cc2)c1=O |
95,871,223 | CC(C)(C)NC(=O)CN1CCC[C@]2(CCC(=O)N(Cc3ccccc3)C2)C1 |
100,601,848 | CCCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)c(C)c1 |
5,759,815 | O=C(O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)c1 |
155,724,415 | C=CC.COc1cc(OS(=O)C(F)(F)F)cc(OC)c1C1C=C(C)CCC1 |
161,487,248 | [B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2C1=O.[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H]1C#N.[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H]1O.[B][C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@]1(O)C#N.[B][C@@H]1O[C@H](CO)C(O)[C@@H]1C#N.[B][C@@... |
70,157,578 | C[C@]12C[C@@H]3CC(=O)/C(=C/c4ccccc4)C[C@H]3CN1CCc1c2[nH]c2ccccc12 |
166,889,811 | c1ccc2c(-c3nc4ccccc4nc3-n3c4ccccc4c4ccc5ccccc5c43)cccc2c1 |
126,134,488 | O=C(COc1ccc([C@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc1)Nc1ccccc1Cl |
97,934,229 | O=C(Nc1cncc(F)c1)N[C@H]1CCCN(C(=O)c2ccco2)C1 |
68,171,137 | CCOC(=O)N1Cc2cnc(N)nc2C1 |
163,273,793 | COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(C)n3C)c(N3CCOC(C)(C)C3)n2)c(C)n1 |
49,795,676 | OC(c1ccccc1)c1ncc(-c2ccccc2F)[nH]1 |
163,245,033 | C/C=S1/Nc2nc(cc(-c3c(C)cccc3C)n2)OC[C@@H](CC(C)C)NC(=O)c2cccc1c2 |
10,192,842 | O=C(Nc1cnc(Cl)nc1)c1nc(F)c(F)o1 |
49,655,790 | COc1ccccc1-c1ccc(=O)n(Cc2cccc(Br)c2)n1 |
67,639,522 | CC1(C(=O)O)Oc2ccccc2C1(C)C |
141,402,035 | N#CCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1N1CCCC1 |
156,945,107 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
20,256,006 | OC(CN1CCNCC1)C1COc2cc(Cl)c(Cl)cc2O1 |
88,908,108 | CNOCC(=O)NCCOCCOCCNC(=O)CON |
45,375,673 | O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Br)cc1F |
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