CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
647,456 | O=C(CSc1nnnn1C1CCCC1)Nc1ccc2c(c1)OCO2 |
149,422,306 | Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nc(-n4cccn4)c3)cc2)n1 |
69,667,738 | C=Cc1ccc(-c2[nH]c3c(c2C)C(=O)NCC3)cc1 |
140,480,137 | Cc1cn(-c2c(Cl)cncc2Cl)c2cc(C(N)=O)ccc12 |
56,666,822 | CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(Cn3cccc3)n12 |
140,984,735 | CC(C(=O)O)c1cccc(NC(=O)N2CCN(C3CCNCC3)CC2)c1 |
57,505,154 | Cc1c(-c2ccc(=O)n(Cc3ccc(F)cc3)n2)c2cc(F)ccc2n1CC(=O)O |
100,504,785 | CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(OC)c(Cl)c3)o2)cc1 |
44,527,562 | O=C(NC1CC1)c1cnc(N2CCC(OCc3ccccc3)CC2)c(Cl)c1 |
95,552,910 | Cc1ccsc1-c1cc(C(=O)O)cc(S(=O)(=O)NC[C@H]2CCCO2)c1 |
91,787,435 | CC(=O)NC1CC(c2cc(N(C)CCc3cnn(C)c3)nc(C)n2)C1 |
158,564,641 | C(=C/c1ccc2cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc2c1)\c1ccc2cc(-c3ccc(-c4ccccc4)s3)ccc2c1.C(=C/c1ccc2cc(N(c3ccccc3)c3cccc4ccccc34)ccc2c1)\c1ccc2cc(/C=C/c3nc4ccccc4n3-c3ccccc3)ccc2c1.CC(C)(C)c1ccc(-c2ncc(-c3ccc4cc(/C=C/c5ccc6cc(-c7cnc(-c8ccc(C(C)(C)C)cc8)nc7)ccc6c5)ccc4c3)cn2)cc1.Cn1c(-c2ccccc2)ccc1-c1ccc2cc(/C=C/c3ccc4cc(N(c... |
134,181,330 | COCc1cnc2c(-c3nc4c(s3)C(O)C(C)(C)CC4)cc(C)cc2n1 |
118,722,323 | O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1ccccc1 |
22,636,893 | CCOc1cc(CO)cc(OCC)c1I |
2,236,993 | Cc1ccc(O[C@@H](C)C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1 |
88,154,188 | C#C.O=C(O)OC(=O)O |
2,109,828 | C[C@H]1Cc2ccccc2N1C(=O)CSc1nnnn1-c1ccc(O)cc1 |
158,094,208 | CCNc1nc(C(=O)NCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)c(NCC)nc1C(=O)CCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO.CCNc1nc(C(=O)NCN(CC(O)C(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CO)c(NCC)nc1C(=O)CCN(CC(O)C(O)C(O)CO)CC(O)C(O)C(O)C(O)CC |
58,954,833 | CNC[C@@]1(c2ccc(Cl)cc2)CCCC[C@@H]1O |
5,117,848 | COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1Br |
143,919,123 | C=C(C)C(=O)OC(C)(C)CCCCCC(=O)OC(C)(C)CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC)cc3)cc2)cc1 |
139,935,133 | CCCCCCCCCCCCCCCCCCC(CO)C(O)CC |
140,241,860 | CCCCCCCCCC=CC=CC=CC=CC=CC(=O)CCCCCCCCCC=CC=CC=CC=CC=CC(=O)Cl |
152,908,195 | CCOC(=O)C(/C=C/c1ccccc1)C(O)c1cccs1 |
124,249,240 | O=S1(=O)CCCC[C@@]12CCCNC2 |
126,173,371 | COc1ccccc1N1C(=O)/C(=C/c2ccc(OC)c3ccccc23)C(=O)NC1=S |
144,043,820 | CC.CCC(=O)C1CCC(=O)N1 |
142,500,915 | CCN(C(=O)c1cc(-c2cnn(-c3c(C(F)(F)F)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn3C)c2)ccc1Cl)C1CC1 |
130,365,552 | C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NCC(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)O)C(C)C |
134,313,788 | N/C=C\C1=NCCN(C[C@@H]2CC(F)(F)[C@H](n3ccc(N)nc3=O)O2)C1 |
68,383,800 | IOc1ccc2c(oc3ccccc32)c1C1C=CC=CC1 |
158,539,016 | C.FC1(F)OC(C(F)(F)F)C(F)(Cl)O1.FC1=C(C(F)(F)F)OC(F)(F)O1 |
144,746,414 | Cc1ccc(NC(=O)[C@@H]2CSc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n32)cc1 |
67,430,590 | O=C(O)CC(c1cccc(OCc2ccccc2)c1)c1ccon1 |
154,657,853 | Cn1ccc(-c2nc(N)c(OCc3cccc(COC4CCOC4)n3)nc2-c2cc(Cl)c3ncccc3c2)n1 |
145,186,951 | COCCN1CCC2(c3cc(O)ccc3C)CCCCC2C1C |
110,118 | C=CCOCC(CC)(COCC=C)COC(=O)NC1CCC(CC2CCC(NC(=O)OCC(CC)(COCC=C)COCC=C)CC2)CC1 |
169,215,444 | O=C(NC1CC(NCCc2ccc(Cl)cc2)C1)c1cc(F)cc(Cl)c1 |
119,413,585 | N[C@@H]1CCN(C(=O)c2cc(=O)[nH]c3c(Br)cccc23)C1 |
88,227,238 | C=C(/C=C\C=C/C)COC(=O)NC1(CO)CC1 |
57,593,845 | O=C(O)CNC(=O)c1ccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)cc1 |
68,229,327 | CC1CC(C)C1(CI)C(C)(C)C |
135,913,572 | COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2[N+](=O)[O-])cc1OC |
130,217,935 | C=C(C)/C=C\C1Oc2ccc(N)cc2C1C |
136,464,905 | O=C(/C=C/c1cccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c1)NO |
66,851,040 | CN(C)[C@@](C)(CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O |
153,352,280 | [H]/N=c1\c(=O)c(=O)c2ccccc2\c1=N\NC1CCN(C)CC1 |
44,406,260 | Cc1ccsc1C(=CCCN1CCCCC1C(=O)O)c1sccc1C |
124,940,200 | CNc1cc(C)nc([C@H]2CN(C(=O)c3ccccc3OC)CCO2)c1 |
18,470,339 | CCCCCCCCCCc1cccc(-n2cc(Cc3cncnc3)c(=O)nc2SCc2ccc(F)cc2)c1 |
134,530,071 | Clc1ccc2c(c1)-c1oc3ccccc3c1C21c2ccccc2-c2c(Br)cccc21 |
1,264,917 | C=CCn1c(SC[C@H]2CCCCO2)nc2sc3c(c2c1=O)CCCC3 |
44,360,936 | CC1OC(OC2CCCCC2OC2OC(CN)C(O)C(O[C@@H](Cc3ccccc3)C(=O)O)C2O)C(O)C(O)C1O |
156,052,041 | CCCC[N+](CC)(CCCC)CCCCC[N+](CC)(CC)CC |
24,823,885 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(OC)ccc(OC)c2[N+](=O)[O-])nc2sc(Cl)cn12 |
121,452,854 | CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](OCCCCCN)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@H]1O |
155,702,433 | c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(-c5cccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc2c43)cc1 |
160,746,561 | CCOC(=O)c1c(O)nc2ccc(-c3ccccc3C(F)(F)F)nn12.CCOC(=O)c1c(O)nc2ccc(Cl)nn12.Cc1ccccc1C(F)(F)F |
126,648,199 | CC(C)n1cc(Nc2nc3cc(OC4CCNCC4)ccc3n3ccnc23)cn1 |
129,364,535 | C[C@H](Br)C(=O)OCC1CCCCC1 |
162,209,465 | c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5cc6c7cc8ccccc8cc7n(-c7ccccc7)c6cc53)c3ncncc3-4)c3ccccc23)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3-c3nccnc32)cc1.c1ccc(-n2c3ccccc3c3cc4c(cc32)C2(c3ccccc3-4)c3cc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)ccc3-c3ncncc32)cc1.c1... |
140,750,362 | [C-]#[N+]c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ccccc4S3(=O)=O)c2)c(C)c1 |
53,115,720 | O=C(CCc1nc(N2CCCCC2)c2c(-c3ccc(F)cc3)noc2n1)N1CCOCC1 |
117,854,826 | N#CC(Cc1cncnc1)c1ccc(C#CC2CC2)cc1 |
9,542,069 | CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 |
162,356,374 | CCNC(=O)c1cc2c(-c3cc4c(cc3Oc3c(C)cccc3C)c(N(C)CCN3CCN(C)CC3)nn4CC(C)(C)F)cn(C)c(=O)c2[nH]1 |
25,346,847 | CN1c2ccccc2C(=O)N[C@@H]1/C=C/c1cn(Cc2ccccc2)nn1 |
59,536,796 | CCS(=O)(=O)NCC(NC(=O)OC(C)(C)C)c1ccccc1Cl |
58,365,980 | Cc1nc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OCCO)cc2)no1 |
142,864,236 | Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)C=C4C5CCC4CC5)cc3c2CCC2CCC(N3CCOCC3)C2)c1 |
30,165,318 | CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(CC)cc2)cc1C |
20,064,247 | O=C(O)c1cc(C(=O)O)c(C(=O)Nc2ccc(O)cc2)cc1C(=O)Nc1ccc(O)cc1 |
123,989,971 | [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)NCCS(C)(=O)=O)nc4CCC3C2C2CCCC2)cc1Cl |
125,064,884 | COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2cc(C)cc(C)c2)cc1OC |
159,623,553 | CCc1ccc(N(c2cc(-c3ccccc3)cc(-c3ccc(C)cc3)c2)c2ccc3ccc4c(N(c5ccc(CC)cc5)c5cc(-c6ccccc6)cc(-c6ccc(C)cc6)c5)ccc5ccc2c3c54)cc1.Cc1ccc(-c2cc(-c3ccccc3)cc(N(c3c(C)cccc3F)c3ccc4ccc5c(N(c6cc(-c7ccccc7)cc(-c7ccc(C)cc7)c6)c6c(C)cccc6F)ccc6ccc3c4c65)c2)cc1 |
146,541,590 | N#Cc1cnc2c(c1)nc1n2CC(F)(F)COP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OP(O)(=S)OC1)[C@@H]2F |
95,091,917 | CC(C)c1ccc(C(=O)N[C@H](C)C(=O)N2CCCc3ccccc32)cc1 |
146,323,999 | CCC(C)(CC(C)(C)I)C(=O)OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F |
161,601,655 | COCCN1/C(=C/C=C2\CCC3CCC(/C=C/C4=[N+](CCOC)c5ccc(C)cc5C4(C)C)=C4Oc5ccc(CCC(=O)O)cc5OC2=C43)C(C)(C)c2cc(S(=O)(=O)ON)ccc21 |
167,485,360 | Cn1c(=O)n(C)c2cc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)cc3)ccc21 |
68,809,220 | COC(=O)C1CCC(c2c(F)cnc3[nH]c(=O)n(C4CCC(NC(=O)C5CC5)CC4)c(=O)c23)CC1 |
140,664,682 | Cc1cc(Cl)cc(Cl)c1CNC(=O)C1CCOc2[nH]ccc(=O)c21 |
152,779,647 | Cc1ccc(C(N)=O)c(NC(=O)c2ccc(O)cc2)c1 |
167,220,999 | C/C1=N/N(C)[C@H](C)CN(C(C)c2ccc(S(C)(=O)=NC#N)cc2)N(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@H](C)C1 |
156,936,948 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
123,957,092 | C=C[SiH](c1ccccc1)C(OC)OC |
132,510,853 | COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1)C3c1ccc(Cl)c(Cl)c1 |
44,527,425 | COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C3CCCC3)cc(N3CCCCS3(=O)=O)c2)c1 |
92,336,092 | COc1ccc(N2CCN([C@@H](CNC(=O)c3c(F)cccc3F)c3ccc4c(c3)OCO4)CC2)cc1 |
90,247,551 | COc1ccc([C@@H]2CN3CCNC[C@H]3CO2)c(C)c1C#N |
6,263,379 | CC(C)(C)C(=O)/C(C#N)=C/Nc1ccc(F)cc1C(F)(F)F |
134,451,841 | C1CC12CCC1(CC2)CO1 |
16,610,516 | CCCn1c(=O)c2c(nc3n(-c4ccccc4N)c(C)c(C)n23)n(C)c1=O |
68,428,610 | CCOC(=O)CN(Cc1ccc(OC)cc1OC)Cc1nc(-c2ccc(Oc3ccccc3)cc2)sc1C(=O)OCC |
77,269,963 | CC1=NC2=Cc3nnc(Cl)cc3C(=O)C2OC=C1 |
146,436,911 | c1ccc2c(c1)cc1c3c4ccccc4c4cc(-c5ccc6cc7c8c9ccccc9c9ccccc9c8c8nc9nccnc9nc8n7c6c5)ccc4c3c3nc4ccccc4nc3n21 |
17,995,641 | CCOC(=O)C1=C(COCCN2C(=O)c3ccccc3C2=O)NC(CF)=C(C(=O)OC)C1c1c(F)ccc(Cl)c1C(F)(F)F |
140,492,773 | CCn1c(=O)c2ccc(N)cc2c(=O)n1CC |
155,453,737 | Cc1cc2n(n1)CCC21CCC1 |
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