CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
11,892,622 | COc1cc(NC(=O)C[C@H]2N[C@H]3CCCC[C@H]3NC2=O)cc(OC)c1OC |
158,903,186 | C.C.CC(=O)C[C@]1(n2cn[nH]c2=O)CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)N(C(=O)OCc2ccccc2)C1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@](CC(=O)N(C)O)(n2cn[nH]c2=O)CN1C(=O)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
21,019,393 | CNc1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc(C(C)=O)c(C(=O)O)c6)cc5)cc4)cc3C(=O)O)cc2)cc1 |
170,771,893 | CCC1(CN2COc3c(Cl)c(Br)c(F)c4nc(SC)nc2c34)CCN1 |
22,138,973 | O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SCC(O)CNCCCO |
58,095,496 | CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)CO)C1 |
9,926,246 | N#C[C@@H]1CCCN1C(=O)CNCCC1=CCCCC1 |
122,189,116 | O=C(Nc1ccc(NC2=NCCN2)cn1)c1ccc(NC2=NCCN2)cc1 |
89,547,214 | CCC[C@@H](Nc1nc(NC2=CC=NC(OC)C2)c(C(N)=O)cc1F)[C@@H](N)CC |
87,704,542 | CCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)C(N)CC)OCCCCCCCC/C=C/CCCC |
158,982,529 | CCC1CC(CC)C(C(=O)OCOC2C3(C)CCC(C3)C2(C)C)C1.CCC1CC(CC)C(C(=O)OCOCC2(C)C3CC4CC(C3)CC2C4)C1.CCC1CC(CC)C(C(=O)OCOCC2(C)CC3CCC2C3)C1.CCC1CC(CC)C(C(=O)OCOCC23CC4CC(CC(C4)C2)C3)C1 |
66,794,909 | CCN(C)C(=O)CCNC(=O)N1CCCC2CCCCC21 |
129,326,608 | Cc1nnc([C@@H]2CN(C(=O)c3cc(C)sc3C)CCO2)o1 |
136,205,472 | CCc1cc(=O)[nH]c(-c2cccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)c2)n1 |
100,134,689 | CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 |
142,575,198 | C=C(Nc1cc2cc(C(C)(C)/C=N\NC)ccc2cn1)c1csc(C)n1.CCCN(C)CCC |
1,429,274 | COC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 |
141,637,981 | CC(C)(C)c1c(Cl)ccc2n[nH]c(C3CC3)c12 |
144,594,287 | CCC1(c2c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](ONC(=O)OC)C5CCCCC5)[nH]4)cc3)ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCCCC4)[nH]3)c2C)CCCC1 |
89,792,436 | COC(=O)CCc1cn(C)c2ccc(OC)cc12 |
59,259,871 | c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc(-c4nc5cccc(-c6cccc7ccccc67)c5nc4-c4ccc(N(c5ccccc5)c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1 |
126,151,093 | CCCOc1ccc(CN2C(=O)NC(=O)/C(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(Cl)c3)C2=O)cc1OC |
57,948,186 | CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCNC(=O)NCCOP(=O)(O)O)COC(=O)Nc1cc(-c2ccccc2)no1 |
92,984,272 | COCCN(C[C@@H]1CN(C[C@H](O)COC(C)(C)C)CCO1)C(=O)c1ccc(F)cc1 |
23,041,365 | CCCCC1CCC(c2ccc(CC)cc2)C(=O)C1 |
75,487,680 | CC(C)(C)OC(=O)[C@H](CSSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 |
99,972,042 | O=C(NCCc1noc([C@H]2CCCO2)n1)c1cccc(-c2ccco2)c1 |
117,735,111 | Cc1cc(-c2ccc(Oc3ccccc3)nc2)c2[n+](n1)CCS(=O)(=O)N2 |
156,525,484 | O=c1cc(-c2nnc(C(F)F)o2)ccn1Cc1coc(C(F)(F)F)n1 |
27,288,670 | COc1ccc(Cl)cc1CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O |
118,265,603 | C/C=C/c1ccc2c3ccc(-c4ccc(-c5cccc(Br)c5)cc4)cc3n(-c3ccccc3)c2c1 |
2,469,259 | C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3I)c2C#N)C1 |
2,429,956 | COc1cc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(=O)c1ccc(F)cc1 |
129,390,136 | C[C@@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1NC1CCN(c2ccncc2)CC1 |
60,053,369 | O=C(NC1C2CC3CC(C2)CC1C3)[C@@H]1C[C@H](Oc2ccccc2F)CN1 |
1,807,119 | COc1cc(C=NNC(=O)c2cc3c(ccc4ccccc43)o2)ccc1OCc1cccc(F)c1 |
117,797,322 | CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@](CF)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@@]1(C)O |
124,976,649 | CNc1cccc([C@@H]2CN(C(=O)CCn3ccc(C)n3)CCO2)n1 |
51,566,462 | Cc1ccc2nc(N3C[C@@H](C)C[C@H](C)C3)c(/C=C3\SC(=S)N(CC(=O)O)C3=O)c(=O)n2c1 |
7,126,766 | CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(C)s1 |
118,338,318 | CCOC(=O)c1cnc(-c2ccc3c(c2)ncn3C2CCCCC2)c([N+](=O)[O-])c1N |
117,951,180 | CC(C)C[C@H](C=O)NC(=O)[C@@H](CCCN=C(N)N)NC1CC(N)[C@H]1O |
146,624,940 | CN1C[C@H](OC(F)F)C[C@H]1COc1nc(N2CCNCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1 |
59,171,775 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5cccc6ccccc56)ccc3-4)cc21 |
167,455,786 | CC.CCNC(=O)C(OC(C)=O)C(CC1CCNC1=O)NC(=O)CNC(=O)OC(c1ccccc1)C(F)(F)c1cccc(Cl)c1.Cc1ccc(Cl)cc1 |
155,797,724 | CCCCCCCCC(O)(CCCCCCCC)C(=S)S[Sn](SC(=S)C(O)(CCCCCCCC)CCCCCCCC)(SC(=S)C(O)(CCCCCCCC)CCCCCCCC)SC(=S)C(O)(CCCCCCCC)CCCCCCCC |
168,104,065 | c1ccc(-c2c3ccccc3c(-c3cccc4oc(-c5ccco5)cc34)c3ccccc23)cc1 |
59,485,719 | CS(=O)(=O)CCN1C[C@H](c2cccc(OCCO)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O |
160,787,935 | C=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)CC.C=CCC/C=C/[C@H](OC)[C@@H](OCOC)[C@H](C)[C@H]1O[C@@]1(C)/C=C/CO |
86,698,359 | COc1ccc(Cn2cc3c(n2)N(CCO)CCc2sc(Nc4ncc(F)cn4)nc2-3)cc1 |
71,699,086 | Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC[C@H](O)C1 |
89,408,909 | CC12CC3CC(C1)CC(c1cc(C(C)(C)C)cc(CBr)c1O)(C3)C2 |
140,020,956 | CC(C)c1cc(C(C)C)c(COC(=O)CC2=CC(=O)NC2=O)c(C(C)C)c1 |
169,086,769 | CNc1cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncn1 |
164,118,252 | NC1=CC(Br)C=C1 |
70,649,716 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(C)=O)[nH]5)ccc4n3)c(F)c2)[nH]1)C1CCOCC1 |
88,137,963 | NC(=O)NSc1csnn1 |
21,761,234 | CCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3cc(C)cc(C)n23)cc1 |
13,303,975 | C=CC(CCCCC)OC(=O)Nc1cc(Cl)c(OCC)c(OCC)c1 |
98,143,874 | COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@H]45)[C@H]23)ccc1O |
154,136,773 | O=C(O)CC(C(=O)O)c1ccc(C2CCC3OCCOC3C2)cc1 |
129,294,726 | CC(CCNC(=O)/N=C1\SCC(=O)N1c1ccc(F)cc1C(C)C)CC1=CCC(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)C=C1 |
11,636,366 | NC(N)=NCCOc1cc(OCCN=C(N)N)c(C(=O)Nc2cccc(N)c2SCCN=C(N)N)cc1C(=O)Nc1cccc(N)c1SCCN=C(N)N |
143,574,433 | CC(C)COC(=O)N[C@@H](CCCN)C(=O)OC1CCCC1 |
88,721,605 | Cc1ccc(SC#N)c(C(N)=O)c1 |
95,266,083 | CC(C)[C@H](C)NC(=O)Nc1ccc(Cn2cccn2)cc1 |
57,762,028 | C[C@@H]1CN(c2ncccc2Cl)CCN1c1cc(-c2ccc(C#N)cc2)nc(S(C)(=O)=O)n1 |
5,133,470 | Clc1ccc(CSCc2cc(Sc3cccc(Cl)c3)nc(-c3ccccn3)n2)cc1 |
58,842,629 | C/N=C(\NC#N)NC1CCC(CNC(=O)C2COCCN2)(c2ccccc2)CC1 |
169,882,107 | CCOC(=O)Cc1noc2cc(Br)c(F)cc12 |
158,999,289 | CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1.CN(C)C(=S)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1 |
95,347,361 | CN(c1ncnc2ccsc12)[C@@H]1CCN(CC(F)(F)F)C1=O |
124,502,515 | CC[C@H](O)c1ccc(N2CCN(C)CC2)nc1C |
91,650,628 | COc1cccc(C(N)=O)c1OCCC(C)(C)C |
88,654,406 | CCC1(C)CC(=O)N(C(Cl)(C(=O)Nc2cccc(N(Oc3cc(C(C)(C)CC)ccc3C(C)(C)CC)C(C)=O)c2)C2CCC2)C1=O |
67,816,556 | CCN(Cc1cc(O)c2c(c1N(C)C)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)[C@H](CO)C(C)(C)C |
156,246,711 | COc1cc2nc(N)n3nc(C4(F)CCN(c5cnn(CC(C)(C)O)c5)C4)nc3c2cc1F |
19,037,667 | O=C1CCC(c2ccc(F)cc2)c2ccccc2N1 |
11,473,055 | FC(F)(F)c1cccc(/C=N/Oc2ccccc2C(F)(F)F)c1 |
87,634,229 | CO[Si](OC)(N(C(C)C)C(C)C)C(C)(C)C |
143,680,768 | C=C(/C=C/c1ccc(OC)c(OC)c1)CCC(=O)/C=C/c1ccc(OC)c(OC)c1 |
23,645,144 | CCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O |
11,208,803 | CC(C)C[C@@H](CO)Nc1ccc(CC#N)c(C(F)(F)F)c1 |
20,316,353 | Cc1cc(C)n(Cc2ccccc2Cl)c(=O)c1C(=O)O |
59,403,441 | PN1CCCc2ccccc2C1 |
67,962,132 | COc1nc(N)nc2c1ncn2C1OC(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]12CCO2 |
91,920,679 | O=C(c1ccn[nH]1)N1CCCCC1c1noc(COc2ccc(F)cc2)n1 |
139,831,355 | CCOC(=O)C(NC(=O)C(CSC(C)=O)Cc1ccccc1)c1ccc(O)cc1 |
118,064,768 | CCn1nc(-c2ccc(Cl)cc2)cc1C(=O)NNc1ccc(F)nc1 |
69,523,475 | CC(C)(C)OC(=O)N1CCc2ccc(Cc3cnc(N)cn3)cc2CC1 |
170,197,358 | CC(c1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N)n2)n1)C1CCC(C(=O)O)CC1 |
132,031,215 | CC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN)[C@@H](O)CN |
5,882,008 | CC(C)(C)c1ccc(C2=N/C(=C/C=C/c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1 |
161,120,302 | COc1ccc(CNc2nc(-c3ccccc3)ns2)cc1OC.COc1ccc(S(=O)(=O)Cl)cc1OC.Nc1nc(-c2ccccc2)ns1 |
43,560 | O[C@H]1[C@@H](O)Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O |
1,178,939 | O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCCc2ccccc21 |
140,020,937 | Cc1cc(COC(=O)CN)ccc1Cl |
155,177,730 | N/C(=N\Cc1cccnc1)c1ccc2[nH]c3c(c2c1)CCCC3 |
164,523,086 | COc1cc(C)[nH]c(=O)c1CNC(=O)c1nc2ccnn2c(OC2CCN(C(=O)OC(C)(C)C)CC2)c1C |
75,410,814 | COc1ccc2c(c1)nc1n2[C@@H](CN(Cc2nccs2)Cc2nccs2)COC1 |
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