CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,369,489 | CC.Cc1ccc(C)nc1.O=CN1CCC(O)CC1 |
142,537,967 | C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OCCOCCOC)c(OC)c3)nc3nc[nH]c23)C1 |
87,640,289 | C=C(C)/C=C(\N=C(\C)N)n1nc(N)nc1CC1=CCC(OC)C(OC)=C1 |
87,367,994 | C#Cc1cccc(NC(=O)c2ccccc2C(=O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1 |
100,206,322 | CCc1ccc(CC)c(CNC(=O)[C@H](C)Oc2cc(C)cc(C)c2)c1 |
46,703,220 | O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccc([N+](=O)[O-])cc1 |
156,791,473 | CC[C@H](C)C(N)C(=O)/N=S(\N)c1cscc1C |
142,214,546 | C=CCCC(C)(C)CC[C@@H](N)C(C)CCCC(C)(C)C |
5,386,725 | C[Si](C)(C)/C(Br)=C\CCN1C(=O)CCC1=O |
157,521,321 | CCc1nn2ccccc2c1NC(=O)OC(C)(C)C.CCc1nn2ccccc2c1[N+](=O)[O-] |
70,589,206 | CC1=C(CC(=O)ON2CCOCC2)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1 |
129,007,582 | Cc1nc2cncc(N3CCN(Cc4csnn4)CC3)n2n1 |
169,430,873 | C.CCC(=O)C(C)(C)C |
154,328,809 | CC1(C)CC1(Cc1ccccc1)C(=O)O |
93,307,164 | COc1ccccc1N(c1nc(-c2ccc(C)cc2)cs1)[C@H](C)C(=O)NCc1ccco1 |
143,190,488 | C=c1/c(=C\C=C(/C)c2ccc(-c3ccc(-c4ccc5ccc6ccc(C)nc6c5n4)cc3)cc2)ccc2ccc(C)nc12 |
9,928,073 | CN1CCN(C2=Nc3cc(Cl)ccc3Sc3ccccc32)CC1 |
89,148,343 | CC(=O)c1ccc(Oc2nc3cc(N)ccc3c3sccc23)cc1 |
90,135,980 | COCC(CNC(=O)OCc1ccccc1)NC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cccn12 |
122,651,413 | Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(C)(=O)=O)C[C@@H]23)cc1 |
100,256,815 | O=[N+]([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 |
139,517,094 | O=C(CCN1CCCC1=O)NCCC(=O)NC1CCCC1 |
158,743,055 | C.CCN1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1 |
88,525,092 | CCC(CC(C)(N)N)N=C=NC |
142,793,535 | O=CCN1CCCC(F)C1(F)F |
153,380,641 | CC.CC1=NN(c2ccccc2)C(C(F)(F)F)C1 |
41,168,736 | CC1=C(C)[C@H](c2c(C)n(C)c3ccccc23)N(Cc2ccco2)C1=O |
22,916,357 | CCOC(=O)CCCCCCCn1cnc(-c2ccccc2)c1-c1ccccc1 |
68,794,860 | COc1c(Cc2ccc3c(c2)OCO3)ccnc1-c1cccc([N+](=O)[O-])c1 |
25,510,955 | COc1cc(OC)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)cc1Cl |
66,829,899 | CS(=O)(=O)c1cccc(C(Cc2ccccc2-c2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccnc2)c1 |
46,783,540 | CC(OC(=O)OC1CCCCC1)OC(=O)c1cccc2[nH]c(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12 |
4,346,907 | Cc1ccc(C)c(NC(=O)CSc2cn(Cc3ccccc3C)c3ccccc23)c1 |
118,776,352 | O=C(Nc1ccccc1OC(F)(F)F)NC1CCN(c2cnccn2)CC1 |
170,607,395 | C=C(OCC)c1ccc(OC)c(C#N)c1 |
143,059,411 | CC.OCCCc1c[nH]c2ccccc12 |
88,112,642 | C=NC1C=CN=C(N(/C(N)=N/O)c2cc(C)ccc2S(=O)(=O)O)C1=O |
54,354,554 | COCCOC(=O)C(=Cc1cccc(C#N)c1Cl)C(C)=O |
45,940,850 | CCOC(=O)CCC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)C |
160,267,369 | CC.CC.CC.CC.CC.Cc1ccccc1-c1ccc(C(=O)Cl)cc1.Cc1ccccc1-c1ccc(C(=O)Nc2ccccc2NC(=O)c2cccc(C#N)c2)cc1.Cc1ccccc1N.Cc1ccccc1NC(=O)c1cccc(C#N)c1.Cl[Sn]Cl.N#Cc1cccc(C(=O)Cl)c1.N#Cc1cccc(C(=O)Nc2ccccc2N)c1.[H]/N=C(\N)c1cccc(C(=O)Nc2ccccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 |
68,174,377 | COc1ccc(C(C)C)cc1-c1ccccc1 |
16,637,043 | CCn1c(-c2cnccn2)n[nH]c1=S |
139,398,168 | [H]/N=C(\C1=C(NC2CCOC2)CCN(C(C)=O)C1)N1CCc2cc(-c3cn(C)nc3C(F)(F)F)ccc21 |
22,672,651 | CCCCC(O)c1nc2cnc3ccccc3c2n1CC(C)C |
117,892,364 | CCC1O[C@@H](OC(C)=O)C(N)[C@@H](C)[C@@H]1C |
78,156,706 | CCOC(=O)C1CC(NC(=O)c2ccc3ccccc3c2O)CN1Cc1ccccc1 |
69,287,015 | CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCP(=O)(O)O)c1=O |
136,427,875 | CCN(c1cc(-c2cc(-c3ccc4[nH]ccc4c3)ccc2O)nc(N)n1)c1ccccc1O |
117,758,832 | CC1CCC(CC2CCC(NC(=O)C(Br)(Br)Br)CC2)CC1 |
127,052,532 | N/C(=N/NC(CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc(Br)c1)c1ccccn1 |
57,862,590 | CCOC(=O)c1cccc(C2=C(c3ccccc3OCc3ccc(F)cc3)CCC2)n1 |
158,864,648 | CC(=O)OC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)C=C[C@@]43C)[C@@H]1CCC2=O |
141,352,170 | CC(c1c(F)cccc1F)N1CCN(C(=O)c2ccc(N3CC=Cc4ccccc43)cc2)[C@H](C)C1 |
20,817,505 | CCOC(=O)CCCC(C)c1ccc(O)cc1 |
145,342,022 | CNC(=O)N1CCNC(Cc2cccc(OC)c2)C1 |
19,221,127 | CCCCCNC(=O)CCc1ccc(C(C)(C)C)cc1 |
18,940,894 | Clc1ccc2c(c1Cl)CCN2 |
69,972,943 | CCCCCCCCS(=O)(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)CC1CC(=O)NCCC1=COC2=CCOC2=C1 |
59,510,617 | CN[C@@H](C)C(=O)Nc1ncc(-c2cc(C(=O)N(C)C)ccc2C)n(Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1=O |
71,691,994 | COc1cc2nc(C)n(CC(=O)NCC3CCOCC3)c(=O)c2cc1OC |
140,673,913 | CCC[C@@H](NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)NC(=O)c1cnn(C)c1COc1cccc(-c2cccc(COC(N)=O)c2)c1 |
139,590,350 | CCCC[C@H]1CCCC[C@H](C)[C@@H](OC(N)=O)c2cc(O)c(c(O)c2)[C@@H](CCCCBr)CCCC[C@H](C)[C@@H](OC(N)=O)c2cc(O)c1c(O)c2 |
87,513,807 | CCCC(C=O)OC1CCCCO1 |
53,348,271 | O=S1(=O)N=C(c2ccc(Cl)cc2)CN1 |
5,435,991 | CC(C)Oc1ccc(/C=N\NC(=O)c2cccc(Br)c2)cc1 |
161,564,312 | Cc1c2c(cc(-c3ccc4oc5ccccc5c4c3)c3ccc4c5ccccc5sc4c32)cc2cc(-c3ccc4oc5ccccc5c4c3)c3ccc4c5ccccc5sc4c3c12.c1ccc2c(c1)oc1c2ccc2c(-c3ccc4sc5ccccc5c4c3)cc3cc4cc(-c5ccc6sc7ccccc7c6c5)c5ccc6c7ccccc7oc6c5c4cc3c21.c1ccc2c(c1)sc1ccc(-c3cc4cc5cc(-c6ccc7sc8ccccc8c7c6)c6cc7ccsc7cc6c5cc4c4cc5sccc5cc34)cc12 |
16,609,350 | O=C(CCNc1ccccc1[N+](=O)[O-])N1CCc2ccccc21 |
158,767,572 | C.C.O=C(CC(c1ccccc1)c1ccccc1)NC(Cc1ccc(Cl)c(Cl)c1)C(O)C(O)C(=O)NC(c1ccccc1)C(O)c1ccccc1 |
70,145,728 | CC(=CC(C)(C)C)C(N)=O |
118,057,918 | Cc1cc(C)cc(-c2cncc(-c3ccc(Cl)cc3)c2N2CCC(N)CC2)c1 |
121,419,551 | CC1=C(C)NC(=O)CNC1 |
145,601,835 | C1CC(CCN2CCOCC2)C1.C=C(C)C.CCC(=C(c1ccc(C)cc1)c1ccc(C)cc1)c1ccc(C2CCC2)c(/C=C(\C)O)c1 |
155,155,429 | C=C(F)C(C)(F)C(C)CNC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1C[C@@H]2CS(=O)(=O)c2ccccc21 |
169,899,043 | COC1(O)C2c3cc(C(C)C)c4ccccc4c3-c3c4c5cc6ccccc6cc5n(C)c4nc[n+]3C21 |
78,324,296 | CCOc1ccc2c(NCCN(CC)CC)ccnc2c1 |
95,341,440 | CC[C@@H](O)CN1CCN(C(=O)c2sccc2C2CC2)CC1 |
2,250,341 | CCOc1ccccc1NC(=O)CCCc1ccc(OC)c(C)c1 |
118,479,375 | CS(=O)(=O)c1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cnn(CC4CC4(F)F)c3C2)c1 |
168,735,175 | CC(C)(C)C1NOC(C2CCCCC2)N1 |
160,936,318 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(CCc3ccccc3)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)no1.CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)no1.Cc1ccc(CCc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)cc1 |
143,221,405 | Cc1cc(C(F)(F)F)ccc1F.Cc1ccc(-c2ccccc2)s1 |
68,906,582 | CN1C(N)=CC(OCCN2CCOCC2)N(c2ccn[nH]2)C1NCc1cc(-c2ccccc2)no1 |
163,703,546 | COc1cc(C(=O)NC2CCCCN2)cc(OC)c1OC |
21,845,391 | CCCCCCCCCCCCN(CC(=O)OC)CC(=O)OC |
57,571,151 | CC(C)OC(=O)N1CCC(Oc2cc(Oc3ccc(N4CCOCC4)cc3F)ncn2)CC1 |
32,064,425 | Fc1ccccc1N1CCN(Cc2cc(-c3ccccc3)no2)CC1 |
87,181,911 | COc1cc(NC(=O)CCN2CCC(C(C(N)=O)(c3ccccc3)c3ccccc3)C2)c(Cl)cc1C=O |
165,066,376 | CC(C)(CO)NCc1ccccc1.[C-]#[N+]CN(Cc1ccccc1)C(C)(C)CO |
97,208,404 | Cc1cccnc1[C@H](NC(=O)c1cc(-c2ccncc2)nc2ccccc12)C1CC1 |
100,764,127 | C[C@H](NC(=S)Nc1ccc(Br)cc1F)c1ccc(N2CCOCC2)cc1 |
166,758,054 | COC(C)(C[C@@H](C)CN(C(=O)OC(C)(C)C)C(CO)CN=[N+]=[N-])[C@H](OC1OC(C)CC(N(C)C)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1 |
66,897,545 | CC(O)CNC(=O)c1cc[nH]c1 |
161,095,178 | C.CC.CC.CC.CC.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=C(OC1C(=O)c2c(O)cc(O)cc2OC1C1=CC(O)C(O)C(O)=C1)c1cc(O)c(O)c(O)c1.O=C1c2c(O)cc(O)cc2OC(C2=CC(O)C(O)C(O)=C2)C1O |
69,279,276 | CC(O)c1cccc(C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)c1 |
88,214,147 | C[N+](C)(O)C(=O)[C@@H]1CC(SCc2cnccc2SC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\O)c4nc(N)sc4Cl)[C@@H]3SC2)CN1 |
89,243,801 | CCN1C=NC(=O)C(C)C1=O |
68,780,685 | CC(C)Cc1nc(C(F)(F)F)ccc1/C=C\C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(C#N)c1 |
140,321,691 | CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C |
67,009,200 | N#Cc1ccccc1-c1ccc(CO)cc1[N+](=O)[O-] |
89,733,693 | COc1ccc(CCC(=O)NC2=C(O)CCC=C2O)cc1O |
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