CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
98,128,525 | CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OCC)s3)[C@@H]2c2ccc(C)cc2)cc1 |
58,222,918 | CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1C1CC[C@H](N)C1=O |
159,919,221 | C.CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 |
169,758,228 | O=C(O)NC1CCc2nc(-c3ccccc3)nc(-c3ccn(Cc4cccnc4)n3)c2C1 |
134,253,913 | CSc1ccc(CNC(=O)c2ccc3c(n2)OCCN3c2ccc(F)cc2)nc1 |
54,618,185 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(-c3cccc(C#N)c3)cc2C1=O |
136,200,558 | CCOC(=O)C(/C=N/CCO)=C(\O)c1cc(I)c(F)cc1F |
89,778,642 | N#Cc1ccnc(OC(=O)Nc2cc(C3CC3)cc(-c3ccc4ncn(C5CCCC5O)c4c3)n2)c1 |
144,584,578 | Fc1cccc(-c2nnco2)c1.O=C(CCCc1nc2ccccc2c(=O)[nH]1)NC1CCCCC1 |
129,265,428 | c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6cc(-c8ccccc8)ccc6n7-c6ccc7c(c6)oc6ccccc67)ccc54)c3)c2)cc1 |
132,186,702 | C=Cc1cncc2c(C3=NC(C4CCOCC4)CCC4=C3CN(C(C)=O)CC4)cccc12 |
57,868,008 | CCOC(=O)CN1C(=O)CCc2ccc(N)cc21 |
158,874,009 | C.CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.CN(C)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1.CN/C(=N/[N+](=O)[O-])NCC1CCOC1.CN/C(=N/[N+](=O)[O-])NCc1ccc(Cl)nc1.CN/C(=N/[N+](=O)[O-])NCc1cnc(Cl)s1.CSCCN1CCNC1=C[N+](=O)[O-].N#C/N=C1\SCCN1Cc1cnc(Cl)s1.O=[N+]([O-])/C=C1\NCCN1Cc1cnc(Cl)s1.O=[N+]([O-])/C=C1\SCCN1Cc1ccc(Cl)nc1.O=[N+]([O-])/N=C1... |
161,162,188 | C.C.C.c1ccc(-c2c3ccccc3n3c4ccccc4n(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)c23)cc1.c1ccc(-c2c3ccccc3n3c4ccccc4n(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)c23)cc1.c1ccc(-n2c3ccccc3c3ccc(-c4c5ccccc5n5c6ccccc6n(-c6ccc7c(c6)-c6ccccc6C76c7ccccc7-c7ccccc76)c45)cc32)cc1.c1ccc(-n2c3ccccc3n3c4ccccc4c(-c4cccc5c4-c4ccccc4C54c5c... |
44,540,416 | COCC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1 |
154,382,801 | CC(C)(O)COP(OCC(C)(C)O)OCC(C)(C)O |
125,758,399 | O=C(O)c1ccc(CSc2nc3ccc(NC(=O)[C@@H]4[C@@H](C(=O)O)[C@H]5C=C[C@H]4C5)cc3s2)cc1 |
2,359,408 | NC(=O)c1ccc(NC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1 |
124,972,887 | Cc1cc(C(=O)N2CCC[C@@H]2c2cnccn2)c2c(C)noc2n1 |
92,517,043 | CC[C@H](C)[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)Nc1nnc(-c2ccc(C)cc2)s1 |
27,064,415 | C[C@@H](OC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1c[nH]c2ccccc12 |
94,861,354 | C[C@@H](NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(Br)c1 |
90,368,998 | CCOC(=O)C1(C(=O)OCC)CC(NCc2ccccc2)C1 |
44,505,646 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3cccnc3c2)OCc2cnnn2CCCC1=O |
167,342,677 | C[C@H](NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccc(C(C)(C)C)cc1)C(=O)OC1CC2(CCC2)C1 |
163,291,628 | CCC(CC)c1cc(N[C@H]2CC[C@H](NCCOCCOCCOCCOCCNC(=O)OC(C)(C)C)C2)n2nccc2n1 |
44,188,270 | COC1=C(C)C(=O)O/C1=C1\O[C@@]23OC4CC(C2C1C)N1CCC3C41CC[C@@H](C)O |
164,525,659 | C=C(N)/N=C\C=C(/C)c1cnc(NCc2cccc(C(NC)=C3CC3)c2)c2c1OCC2 |
100,799,274 | CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N3CCCC3)cc2)Cc2ccccc2)cc1 |
89,572,504 | COC[C@@H](Nc1cnc(C(N)=O)c(Nc2cnc3cccnc3c2)n1)C(N)=O |
122,456,247 | Cc1c(-c2ccc3c(c2)C=CCN3)cccc1S(N)(=O)=O |
159,502,997 | CN(C)c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1CN1CCNCC1.CN(c1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1CN1CCNCC1)C1COC1.CN1CCC(Cc2cc(Nc3ncc4c(n3)OCN(c3c(Cl)cccc3Cl)C4=O)ccc2N2CCC(N(C)C)CC2)C1.CNc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1CN1CCNCC1.COc1cc(Nc2ncc3c(n2)OCN(c2c(Cl)cccc2Cl)C3=O)ccc1CN1CCNCC1.Cc1cc(Nc2... |
95,350,561 | C[C@H](CC[C@H]1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1 |
88,395,983 | COc1c(O)c2ccc(O[C@H]3O[C@H](COc4ccccc4)[C@@H](Oc4ccccc4)[C@H](Oc4ccccc4)[C@@H]3Oc3ccccc3)cc2oc1=O |
167,524,097 | CC(C)c1ccc([C@](O)(c2cncc(C#CC3(O)CCOCC3)c2)C2(C)CN(C)C2)cc1 |
161,299,571 | C.C.C.C#Cc1ccccc1CC(=O)OC.CC1(C)OB(C2=CCN([B]C=O)CC2)OC1(C)C.Cc1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)ccc1C1CCN([B]C=O)CC1.Cc1cc(N)ccc1C1CCN([B]C=O)CC1.Cc1cc([N+](=O)[O-])ccc1Br.Cc1cc([N+](=O)[O-])ccc1C1=CCN([B]C=O)CC1.FC(F)(F)c1cnc(Cl)nc1Cl |
70,517,093 | CC(Br)COC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1 |
66,672,844 | C[C@H](NN1CCCC1)C(=O)O |
118,962,700 | CCOc1cc(F)c(Cn2nc(-c3ncc(CCNCC(F)(F)F)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1 |
59,961,857 | CC(=O)Oc1c(C(=O)c2ccc(C)c3nc(C)c(C)c(C)c23)cnn1C |
161,776,664 | CC1(C)C(C)(C)C1(C)C.CC1(C)C2(C)C(C)(C)C12C |
97,341,665 | Cc1nccn1C[C@@H](C)CNC(=O)N[C@@H]1CC(C)(C)OC1(C)C |
125,834,013 | CCCC1=C(C(=O)OCC)[C@H](c2ccc3c(c2)OCO3)n2c(s/c(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)c2=O)=N1 |
85,835,447 | CCOC(=O)N1C=CC=CC1c1ccc(C)cc1 |
151,322,505 | CC(=O)c1cc(-c2ncc(-c3cnn(C4CCCCO4)c3)c3snc(N)c23)c(F)cc1N |
151,965 | CCC(C=NN=C(N)N)=NN=C(N)N |
161,434,232 | CC(C)(C)C1(C)CSC(c2nc3cc(F)c(O)c(F)c3s2)=N1 |
71,171,827 | CCCCCCCC[C@@H]1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1F |
125,583,976 | CCOC(=O)c1ccc(N2CCN(C(=O)COc3ccc([C@@H](C)CC)cc3)CC2)c([N+](=O)[O-])c1 |
53,576,422 | Cc1nc(CSc2nc3ccc(Cl)cc3o2)no1 |
160,465,776 | C#N.CC1(C)OC[C@H]([C@@H](CO)NC(=O)OCc2ccccc2)O1.CC1(C)OC[C@H]([C@@H](COS(C)(=O)=O)NC(=O)OCc2ccccc2)O1.CC1(C)OC[C@H]([C@H](N)CO)O1.CCn1cc(CN[C@H](CSC)[C@H]2COC(C)(C)O2)c2ncnc(OC(C)(C)C)c21.CCn1cc(OC)c2ncnc(OC(C)(C)C)c21.CSC[C@@H](N)[C@H]1COC(C)(C)O1.CSC[C@@H](NC(=O)OCc1ccccc1)[C@H]1COC(C)(C)O1.CSC[C@@H](NCC1=CCc2c1nc[nH... |
88,117,102 | COC(=O)C1=C(C)NC(C)=C(N(C=O)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(I)cc1 |
28,560,131 | COc1cc(OC)c([C@@H]2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1OC |
153,573,614 | COC(=O)C1[C@H]2CN(Sc3ccc(OC/C(=C\F)CN)nc3)C[C@@H]12 |
25,217,938 | Cc1cnc(-c2cc(NC(=O)c3ccc(C(F)(F)F)nc3)ccc2Cl)n1C |
92,956,618 | CCN1C(=O)/C(=C\C=C/c2ccc(OC)cc2)SC1=S |
142,988,389 | N#CN/C(=N\CC1CCCO1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1 |
143,388,202 | C=C(CC(C)(C)C)N1CCC(CCCCc2ccc(C(=C)N3CCNCC3)c(F)c2)CC1 |
95,697,626 | COC(=O)N1CCC[C@H](NC(=O)NCc2cscn2)C1 |
134,365,905 | FC(F)(F)Oc1ccc(-c2ccc(Cc3ccc(-c4ccc(OC(F)(F)F)cc4)c(I)c3I)c(I)c2I)cc1 |
41,093,690 | O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 |
59,596,488 | CCOC(=O)c1c(Nc2ccc(I)cc2F)c2cnccc2n1CCCO[Si](C(C)C)(C(C)C)C(C)C |
97,088,398 | C[C@@H](NC(=O)[C@H](C)N1CCN(Cc2cccnc2)CC1)c1ccc(F)cc1 |
144,340,335 | C=CC/C(C)=C(/F)C(=C)C |
129,160,228 | C=NN(/N=C\C)c1sc2c(c1C)c(=O)n(C1CCCN(C)C1=O)c(=O)n2C[C@H](OC1CCOCC1)c1cc(F)ccc1OC |
169,264,823 | COc1cc(C(=O)NC[C@](O)(c2cc(C3(C(N)=O)CC3)c(F)c(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc(/C=N/C2CC2)c1N |
144,840,091 | COc1ccc(CCCN2CCCC2)cc1OC.Cc1cc(N2CCC(C(N)=O)C2)ccc1Cl |
20,636,404 | COc1ncccc1Cc1cnc(Cl)c2ccccc12 |
157,685,784 | CC(C)c1c2c(cc3c1Oc1ccc4c5c1N3c1ccccc1B5c1ccccc1-4)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)O2 |
139,988,815 | COc1cc(C2=CC=CC2)c(OC)c(C(C)(C)C)c1 |
125,758,482 | COc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1OCc1ccc2ccccc2c1 |
16,377,096 | Cc1ccc(-c2ccsc2C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1 |
20,164,788 | CCOC(=O)C(CCc1ccccc1)NC1CSC(c2ccc(C)s2)CN(CC(=O)O)C1=O |
125,059,119 | Cc1ccc(OC[C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 |
124,294,979 | Cn1cc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)c2cc(F)ccc21 |
69,350,373 | CC(C)COC(=O)N1CCC(n2ccc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CC1 |
141,310,892 | COc1cc2c(=O)n(-c3cccc(O)c3)cnc2cc1OCc1ccccc1 |
59,334,366 | COC(=O)c1scc2[nH]c(=O)n(-c3cc(OCc4c(OCCN)ccc(F)c4F)ccc3F)c(=O)c12 |
157,964,235 | OCC1OC(COC[C@H](O)CO)=C(O)C(O)[C@@H]1O |
135,238,628 | NCC(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O |
142,338,064 | Cc1noc2cc(C(N)=NO)ccc12 |
144,024,693 | CC.Cc1cnn2cc(-c3cccnc3F)ccc12 |
139,787,006 | [H]/N=C(\N)c1ccc(C(O)(C(N)=O)c2ccccc2)c(OCC)c1 |
163,584,006 | CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1.CCc1ccc(C(=O)NC2CCc3n[nH]c(=O)cc3C2)cc1.Cc1cccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)c1.Cn1nc2c(cc1=O)CC(NC(=O)c1ccc3ccccc3n1)CC2 |
141,317,945 | NC(=O)C(Cl)(Cl)c1ccc(SC(F)(F)F)c(Cl)c1 |
3,168,242 | COc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)cc1 |
30,135,266 | C=CC[C@H]1Nc2ccccc2[C@H]1C[C@@H](N)C(O)(CC=C)CC=C |
160,692,327 | C.C1CO1.ClCc1ccccc1.II.II.OCCS.OCCSC(=S)S.OCCSC(=S)SCc1ccccc1.S.S=C=S.[BH2] |
136,406,771 | c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1nnnnc1-3)c1ncccc21 |
68,240,361 | Cn1ccnc1-c1ccc(F)cn1 |
160,762,961 | CSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCC(=O)CC[C@H](NC(=S)NCCCC(=O)O)C(=O)O)Cc1ccccc1)C(=O)O.O=C=O |
6,879,485 | COc1cc(/C=N/N2CCN(c3ccccc3)CC2)ccc1OC(C)=O |
149,231,551 | CCc1cc(O)ccc1CCC(=O)CC1CCC(CC2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)CC1 |
93,160,954 | CC[C@@H](C)N(Cc1ccc(OC)c(OC)c1)C[C@H](O)COCC(C)C |
145,460,246 | C=CC.CC.CC.CCC(C)C(CC)/C(C)=C/C(=C(C)C)c1cccc(C#N)c1.CN |
146,512,216 | CC(C)c1c2c3c4oc5cccc(-c6cccc7c6c6cc8oc9ccccc9c8c8c9c(C(C)C)c%10c(c(C(C)C)c9n7c68)c6c7c(cc8c9ccccc9n%10c86)oc6ccccc67)c5c4cc4c5ccccc5n(c2c(C(C)C)c2c5c6oc7ccccc7c6cc6c7ccccc7n(c12)c65)c43 |
96,518,163 | CSc1ccc(NC(=O)NC[C@@H](O)c2ccsc2)cc1F |
22,965,703 | COC(=O)c1cc2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c2nc1NC(=O)CNC(=O)OC(C)(C)C |
71,313,076 | CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]3C[C@]12C(O)O3 |
24,534,990 | O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1Cl |
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