CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,674,482 | CCN(C)c1ccc(C(=O)N[C@H](CCC(=O)NCCOCCOCCOCCNC(=O)C(C)(C)Oc2ccc(Cc3nc4c(c(C(C)C)nn4-c4c(Cl)cc(Cl)cc4Cl)c(=O)[nH]3)cc2)C(=O)O)cc1.CNc1ccc(C(=O)N[C@H](CCC(=O)NCCOCCOCCOCCNC(=O)C(C)(C)Oc2ccc(Cc3nc4c(c(C(C)C)nn4-c4c(Cl)cc(Cl)cc4Cl)c(=O)[nH]3)cc2)C(=O)OC(C)(C)C)cc1.Cc1cnc2nc(N)nc(N)c2n1.Nc1nc(N)c2nc(CBr)cnc2n1 |
139,295,238 | CCCC(=O)N[C@H]1C(C)O[C@H](CO)[C@@H](O)[C@@H]1O |
87,374,744 | CCCCC(CCCC)(CCCC)CC(CC)CO |
164,172,323 | CC1CC=CC=C1n1c2ccc3cc2c2cc(ccc21)c1ccc2c(c1)c1cc(ccc1n2-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1cccc(c1)c1cccc(c1)c1cccc3c1 |
57,940,692 | CCOC(=O)c1nn(-c2ccc(CC)nc2)c2c1Cc1ccccc1-2 |
59,454,919 | C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccc(Cl)cc1 |
153,320,471 | CC1CC(CCOC(C)(C)C)CCN1CC1CC(OC(C)(C)C)C1 |
44,213,343 | CCCCc1nc(C)c(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
141,537,354 | CC(C)[C@H]1CN[C@@H](C)CN2CCC[C@@H](CN[C@H](C)C3CCCC(CCCC[C@@H](O)[C@H](C)CN1)C3)N2 |
142,609,079 | O=C1N(Cc2nc3cc(Cl)ccc3n2C2CCOCC2)c2cc(F)ccc2C1(F)F |
87,600,125 | FC(F)=C(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F |
117,798,883 | COC(=O)[C@@H](N(CCOCc1ccccc1)C(=O)OC(C)(C)C)C(C)(C)C |
30,937,772 | CCOCC(=O)N1CCN(Cc2nnnn2-c2ccc(C)cc2)CC1 |
129,105,952 | Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(O)Cc4ccccc4)CC3)N2)nc1Cl |
53,727,957 | C=C(CC(C)OC(=O)C(=C)CCCO)C(=O)O |
53,943,251 | O=c1[nH]c2ccc(OCCN3CCC(Cc4ccccc4)CC3)cc2[nH]c1=O |
168,112,522 | CNC(=O)c1nc(C2CCCC2)ccc1C |
144,480,670 | C1=Cc2c(c3ccccc3n2-c2ccc3[nH]c4ccccc4c3c2)CC1.CC |
126,516,598 | O=C1CCSc2cc3ccc(C4CSc5c(ccc6ccccc56)C4=O)cc3cc21 |
92,974,637 | N[C@@H](Cc1ccccc1)c1ccncc1 |
124,295,634 | CN1CC[C@H](NC(=O)c2cc(C3CC3)on2)[C@H]1c1ccc(F)cc1 |
160,325,521 | C=CCONC1CN([B]C=O)C(C(C)=O)c2c(CCN=[N+]=[N-])csc21.C=CCONC1CN([B]C=O)C(C(C)=O)c2c(CCO)csc21.C=CCONC1CN([B]C=O)C(C(C)=O)c2c(CCOC3CCCCO3)csc21.CC(=O)C1c2c(Br)csc2C(O[Si](C)(C)C(C)(C)C)CN1[B]C=O.CC(=O)C1c2c(CCOC3CCCCO3)csc2C(O)CN1[B]C=O.CC(=O)C1c2c(CCOC3CCCCO3)csc2C(O[Si](C)(C)C(C)(C)C)CN1[B]C=O |
132,010,606 | CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1.Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1OC(F)F |
46,949,822 | COc1ccc(-c2nsc3c2NC(=O)CC3c2cc(OC)c3c(c2)OCO3)cc1 |
164,109,167 | O=S(=O)(c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)CC=C5)CC3)C2)c1)C1CC1 |
37,557,362 | CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCc3sccc3[C@@H]2CC)C1 |
16,736,410 | CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCCN3c4ccccc4C=Cc4ccccc43)cn2C)cn1C |
100,446,105 | CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 |
22,060,453 | CCOC(=O)C(C)(C)c1ccc(Nc2nc(Cl)ncc2F)cc1 |
94,677,638 | Cc1cccc(OC[C@H](O)CNC(=O)c2ccc(F)cc2Cl)c1 |
12,795,742 | CC(=O)Oc1c(C)ccc2c1N(C(C)=O)C(S(=O)O)C1CC(/C=C/C(N)=O)=CN1C2=O |
143,407,085 | CCC(C)c1cc(C(C)(C)c2ccc(OCCOC)c(C(C)CC)c2)ccc1OCCOC |
68,557,802 | COC(=O)c1ccc(N)c(N(C(=O)CCCCCC(N)=O)c2ccc(F)cc2)c1 |
117,901,209 | O=CC[C@@H](c1c(Cl)ccc(Cl)c1F)N(C(=O)O)c1ccccc1 |
1,157,938 | CCN(Cc1ccccc1)[C@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccc(F)cc1 |
68,413,802 | CC(C)C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)c1ccc(C(c2ccc(F)cc2)N2CCCCC2)c(-c2ccc(C(F)(F)F)cc2)c1 |
89,730,103 | CC(C)(C)[Si](O/C(=C\CO)CO)(c1ccccc1)c1ccccc1 |
21,834,752 | CCOC(=O)C(O)CN |
156,269,773 | c1cc(-c2ccc(N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3ccc4sc5ccccc5c4c3)cc2)cc(-c2cccc3ccccc23)c1 |
86,694,502 | CC(C)(C)OC(=O)CC(=O)c1cncs1 |
57,053,181 | CN(C)C(C#N)CPS |
58,719,860 | Cc1nc(Cl)c(Cl)n1CC(C)C |
69,604,709 | CCOc1ccc(C=CC(=O)Nc2ccc3nc(N4CCN(C)CC4)nc(C)c3c2)c(Cl)c1 |
154,306,767 | NCCC[SiH](CCO)CCO |
13,597,198 | O=C(N/C(=N/CCCOc1cccc(CN2CCCCC2)c1)Oc1ccccc1)c1ccccc1 |
141,351,703 | Cc1ccc2c3c(ccc2c1)N(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1ccccc1C3 |
145,300,312 | C[C@H]1c2cc(N3CCN(CCC(=O)OC(C)(C)C)CC3)ccc2CCCN1C |
43,267,276 | CNCCN(C)C1CCCC1 |
59,983,493 | COCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(Cl)cc2C)c1C |
143,391,666 | C=C/C=C(C)\C=C/COC.c1ccccc1 |
21,115,789 | CCCCCCCCCCCC(=O)C(CO)S(=O)(=O)O |
126,660,801 | C=C(C)C[C@@H](C#N)/C=C(\C)c1cn(-c2ccnc3c2C(C)CN3)nc1C |
125,447,386 | CNc1ccc(-c2ccc(C(=O)N(C)[C@H](C)Cc3cc(C)ccn3)cc2)nn1 |
139,871,254 | CCCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1 |
89,795,311 | Cn1cc([C@H](c2ccc(Cl)c(F)c2)n2ccc(-c3ccnc(N[C@H]4CC[C@H](O)C4)n3)cc2=O)cn1 |
140,289,543 | CCCCCCCC/C=C\CCCCCCCC(CCCCCCC/C=C\CCCCCCCCCCCN(C)C)OC(=O)O |
139,425,674 | NC1=CC(F)=CNC1 |
44,559,086 | CC(=O)OCCC[C@@H]1/C(=C(/C)C=O)CC[C@](C)(O)[C@@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C |
138,562,480 | CNC(=O)c1cc(-c2ccc(C3(C(=O)Nc4cnc(OC)nc4)CCC3)nc2)ccn1 |
89,944,501 | O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(OC3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)cc1)CC2 |
67,390,528 | O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F |
137,455,290 | N#Cc1ccc(N2CCC(Oc3ccc(NC(=O)[C@H]4CCCCN4C(=O)Cn4ccnc4)cc3Cl)CC2)cc1 |
96,003,055 | CC(C)C(=O)NCCc1csc([C@@H]2CCCN(C(=O)C3CC3)C2)n1 |
159,096,528 | C.CC(C)[Si](C)(C)OC1CC(C)(C)Cc2nc(C3CCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21 |
166,876,613 | CN1CC(n2cc(-c3cnc4[nH]nc(N5CC[C@H](F)C5)c4c3)cn2)C1 |
47,009,373 | CCCCn1nnnc1CSc1ncnc2ccccc12 |
40,590,672 | CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2CCO |
161,028,441 | CC(C)CCOCCOCCOCCNC(=O)CC(C)C |
90,032,560 | O=C(O)CSCc1nc2ccc(Cl)cn2c1I |
68,929,373 | CCOc1ccc(N2CCN(Cc3nc4cnc(C#N)nc4n3CC(C)(C)C)CC2)cc1 |
99,583,015 | Cc1nc(C2(NCc3csc([C@@H]4CCCO4)n3)CCC2)no1 |
99,964,615 | Clc1ccc(Cn2ccc(-c3cc4ccccc4o3)n2)cc1 |
59,155,958 | CCOP(CC)c1cc(-c2cc(P(=O)(OCC)OCC)c(-c3cccc4ccccc34)s2)sc1-c1cccc2ccccc12 |
21,831,133 | NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(N)=O |
160,254,610 | COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCNCCCn2ccnc2)cc1.COCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCCCCn2ccnc2)cc1 |
118,552,783 | Cc1cc(C(=O)N(Cc2ccnc(N)n2)CC2COC2)n[nH]1 |
24,232,405 | CCc1ccccc1NC(=O)CN1CCN(C(=O)NCc2ccccc2F)CC1 |
69,786,326 | CN(C)c1nc(NC2CCC(NC(=O)c3ccc(F)c(Cl)c3)CC2)ncc1F |
59,182,202 | CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)[Si](C)(C)c4c6c(c7ccccc7c4-5)-c4ccc(-c5c7ccccc7c(-c7ccc8c(c7)C(C)(C)c7ccccc7-8)c7ccccc57)cc4[Si]6(C)C)c4ccccc34)cc21 |
88,527,811 | CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSN3C=C4NC(C)=CC(=O)N4N3)CS[C@H]12)c1csc(N)n1 |
18,981,630 | Cc1c(S(=O)(=O)Cl)ccc(Cl)c1Cl |
46,354,439 | O=C(Nc1ccccc1)c1nnc(CCC(=O)N2CCCC2)s1 |
117,621,997 | O=[N+]([O-])N1N2CC3([N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])N1CC([N+](=O)[O-])(N2[N+](=O)[O-])C3([N+](=O)[O-])[N+](=O)[O-] |
54,410,434 | COc1cc(C=NNC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCCOc1ccc(Br)cc1 |
44,591,619 | CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccc(F)cc2)[C@@H]1c1ccccc1 |
4,580,006 | [C-]#[N+]CC(O)c1ccccc1 |
142,094,945 | CC/C(S)=C/c1cccc2cnn(C[C@H](C)N)c12 |
87,864,659 | C=C.CCCOC(=O)/C=C/C(=O)O |
139,985,407 | CON=C1c2cc(OC)c(OCCN3CCOCC3)cc2C(=O)CC1c1cc2c(cc1OC)OCO2 |
57,322,366 | O=C1CC(C2CSCN2)C(=O)O1 |
135,322,297 | CCc1c(-c2c(-c3ccc(F)cc3)oc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccccc5OC)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl |
89,742,321 | CCCCOP(=O)(OCCCC)O[C@]1(C(=O)OC)CC[C@@]2(NC(=O)O2)C([C@H](OC(C)=O)[C@@H](CO)OC(C)=O)O1 |
18,437,900 | CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(Cc1ccc(S(N)(=O)=O)cc1)Cc1ccc2c(c1)CCO2 |
125,446,706 | CC[C@H](NS(=O)(=O)C(C)C)c1ncccc1C |
171,105,287 | C/N=C1/N(c2cccc(Cl)c2C=O)c2cc(C3CCNCC3)ccc2C1(C)C |
157,537,806 | CC(C)C1=CCNCC1.CC(C)C1CCCN1.CC(C)C1CCNC1.CC(C)C1CCNCC1 |
170,282,878 | COc1cc(-c2ccc(OC3(C(=O)O)CCOCC3)cc2COC2CC2)c(Cl)c(OC)c1C |
25,831,750 | CCc1c(C)sc2ncn3nc(CC45C[C@H]6C[C@@H](C4)CC(c4c(C)noc4C)(C6)C5)nc3c12 |
144,731,895 | CN.Nc1ccc(-c2ccccc2)cc1 |
57,023,354 | C[C@@H]([C@@H]1O[C@H]1C[C@@H]1OC[C@H](CC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C |
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