CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
168,143,761 | c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2nc(-c3ccccc3-c3ccccc3)nc(-c3ccccc3-n3c4ccccc4c4ccccc43)n2)cc1 |
144,863,636 | CC.CNC(C)(C)C.N#CC/C(=C\C=O)C(F)(F)F.[H]/N=C/C(=C\C=C)C/C=C\C(=C/C)OC |
161,917,082 | C.C.COC(=O)c1cc2c(s1)-c1cc(Br)ccc1OC2.COC(=O)c1cc2c(s1)-c1ccccc1OC2 |
97,848,043 | Cc1nc(N2CC[C@H](CNc3ccccn3)C2)c2cnn(C)c2n1 |
95,337,908 | CCc1ncc2c(n1)CN(C[C@H](O)CN1CCOCC1)CC2 |
17,983,647 | CCC(=O)NCCCSC |
140,161,395 | O=C(O)c1cc(-c2ccc(CCCCCCO)cc2)nc2ccncc12 |
25,271,089 | CC(C)C1C2CCC1c1c(NC(=O)c3cn(C)nc3C(F)F)cccc12 |
155,455,166 | CCN1C[C@H]2C[C@@H]1CN2CC(C)C |
67,452,281 | CCOC(=O)c1cnc(N(C)Cc2cc3nc(N4CCOC(c5cc(F)c(N)c(F)c5)C4)ncc3s2)nc1 |
131,797,599 | CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
160,455,526 | CC(C)CC(CC(=O)[C@H](Cc1ccccc1)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O |
54,177,712 | COC(=O)CSCCCBr |
158,151,018 | C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(N=[N+]=N)[C@H]1O.N=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C(F)(F)F)[C@@H]1O.N=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](CF)[C@@H]1O.N=[N+]=N[C@]1(CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](CF)[C@@H]1O |
167,219,535 | COC(=O)CC(=O)c1cc(I)co1 |
157,922,680 | C[C@]12CC[C@H]3[C@@H](CCC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CCC1=CCC=C1 |
127,044,426 | c1ccc2[nH]c(-c3ccc(Nc4nc(N5CCCCC5)nc(N5CCOCC5)n4)cc3)nc2c1 |
2,410,676 | COc1cc(Cl)c(C)cc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O |
92,907,155 | COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2c(F)cccc2Cl)cc1 |
11,547,289 | CC1CCCCN1CCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21 |
95,877,277 | Cc1ccnc([C@H](Nc2cc(-c3ccccc3)nc3ccnn23)C2CC2)c1 |
141,848,998 | C/C=C\C=C/C(CCOc1ccccc1)C(C)=O.C=C.C=C(/C=C\C=C/C)C(C)(C/C=C\C=C/C)C(N)=O.CC.CC.CC(F)(F)F.CCCC.CCCC(C)CCC |
125,778,785 | Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2Cl)c(C)n1C1CCCC1 |
159,522,662 | C=C(C)C(=O)Cl.C=C(C)C(=O)OC(=O)C(=C)C.C=Cc1ccc(C(=O)Cl)cc1.CC(=O)OC=O.COC(CC(=O)Cl)OC.NOC(=O)CN1C(=O)C=CC1=O.O=C(Br)CBr.O=C(CSSc1ccccn1)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)c1cccc(N2C(=O)C=CC2=O)c1.O=C1CCC(=O)N1 |
38,418,447 | CCCCS(=O)(=O)Nc1ccc(C(=O)N[C@H]2CCOc3ccccc32)cc1 |
160,452,276 | Brc1cccs1.COc1ccc(C)s1.Cc1cccs1 |
125,970,276 | Cc1ccc(C(=O)O)cc1/N=C1/S/C(=C\c2ccc(O)c(I)c2)C(=O)N1C |
99,847,181 | CN(CCC(=O)NC1CC1)C(=O)[C@H]1C[C@]12CCCc1ccccc12 |
137,551,497 | C/C=C/C=C/C(=O)OC1=CC[C@@]2(O)[C@@H](C)N(C)CC[C@@]23c2c(C)ccc(O)c2O[C@@H]13 |
170,553,118 | Cc1c(C)c2cc(CO)c(CO)cc2c2cc(CO)c(CO)cc12 |
126,643,797 | CC(C)=CC[C@H]1O[C@]1(C)C1CC(OC(=O)N2CC(CCC(=O)NCCN3CCOCC3)C2)CCC12CO2 |
17,474,162 | O=C1NC2(CCCCCC2)C(=O)N1CN1CCC(c2nc3ccccc3o2)CC1 |
1,647,266 | C=CCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(C)cc2C)c(OC)c1 |
89,459,653 | CCn1cnc2cc(NC(=O)OCc3sc(-c4ccc(Cl)cc4OC)nc3C)ccc21 |
151,142,069 | CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)c(F)c2)CC1C=O |
88,696,542 | CC1(C)[C@H](C(=O)OCc2c(F)c(F)c(F)c(-c3ccccc3)c2F)[C@@H]1C=C(Br)Br |
143,814,773 | COc1ccc(-n2ccnc(SCCCc3ccccc3)c2=O)cc1OC |
166,884,367 | C=C(Cc1ccc(/C=N/C)cc1)N1CCN(c2ccc3nncn3n2)CC1 |
66,758,334 | CCCc1cc(C(=O)NC(CC(=O)O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)nc1 |
58,593,712 | CC(C)(C)OC(=O)N[C@H](C(=O)N1CC(Oc2cc(Cl)nc(-c3ccccc3)c2)C[C@H]1C(=O)O)C(C)(C)C |
154,282,872 | Cc1cc(CCN2CCN(c3ccccc3)CC2)ccc1-c1cccc(N)n1 |
88,242,273 | CC[Si](C)(C)OP(=O)(O)C(C)=O |
148,272,460 | CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@H](O)CN1CC(c2ccccc2)Cc2ccccc2S1 |
2,053,389 | CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3cccc(F)c3)N2C1=O |
156,459,611 | C1=CCC(N2C(c3cccc(C4C=c5ccc6c(c5=CC4)C(c4ccccc4)=CC(c4ccccc4)N6)c3)NC2C2CC=C(c3ccccc3)CC2)C=C1 |
155,476,776 | Nc1nc2c(nnn2C2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](CNS(=O)(=O)O[C@@H]2C3)OC(n2cnc3c(N)ncnc32)[C@@H]4F)c(=O)[nH]1 |
3,279,875 | CCOC(=O)c1sc(NC(=O)COC(=O)c2ccc3ccccc3n2)c(C(=O)OCC)c1C |
68,015,691 | CCCCCC1CCC(C2CCC(c3ccc(C4=CCC(c5ccc(C(F)(F)F)c(F)c5)CC4)c(F)c3)CC2)CC1 |
16,011,100 | CC(=O)c1ccc(NC(=O)Nc2sc3nc4n(c(=O)c3c2C)CCC(C)CC4)cc1 |
5,023,240 | C=CCSc1nnc(COc2ccccc2)o1 |
154,020,980 | OC12C=CC(=N1)C=C1C=CC(=N1)C=c1ccc([nH]1)=Cc1ccc([nH]1)C2 |
11,364,411 | CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(COC(=O)Cc2cc(F)cc(F)c2)on1 |
118,126,460 | CC(C)OC(=O)[C@H](C)N[P@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1 |
158,303,089 | CC(C)OC(=O)Oc1c2n(ccc1=O)N(C1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)C1COCCN1C2=O.CCOC(=O)Oc1c2n(ccc1=O)N(C1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)C1COCCN1C2=O.CCOC(=O)Oc1c2n(ccc1=O)N([C@@H]1c3ccccc3N3CCOCC3c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O |
148,631,475 | c1cc(-n2c3ccccc3c3ccccc32)c2oc3c(ccc4oc5c(-n6c7ccccc7c7ccccc76)cccc5c43)c2c1 |
147,477,010 | C=C(CCl)SC=CN |
170,372,004 | C[C@H]1COCCN1c1nc(N2CCC2c2ccccc2CF)c2cccnc2n1 |
97,476,774 | COCCN1CC2(CCN(C(=O)N3CCCC3)CC2)C[C@@H]1COC |
144,698,923 | COc1ccc2sc(-c3cnc4ccc(NCC5CCC(O)CC5)nn34)cc2c1 |
148,277,820 | N#Cc1ccc(-c2ccc3c(c2)Oc2cc(-c4ccc5c(c4)nc(-c4ccc6c(c4)Oc4ccccc4C64c6ccccc6-c6ccccc64)n5-c4ccccc4)ccc2C32c3ccccc3-c3ccccc32)cc1 |
144,320,998 | C1=CCCC(c2c3oc4ccc(-c5cccc6ccccc56)cc4c3cc3c2oc2ccc(C4C=CC=C5C=CC=CC54)cc23)=C1 |
57,751,620 | CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1C[C@@H](C(=O)NCCc2cnc[nH]2)N(C(=O)C(N)Cc2cnc[nH]2)C1 |
158,888,979 | C=CS(=O)(=O)c1ccc(Cl)cc1.CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O)C1OP(C)(=O)O.COc1ccc(C(OCc2ccc(CP(C)(=O)OC3C(OC(=O)OCCS(=O)(=O)c4ccc(Cl)cc4)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3COC(=O)C(C)(C)C)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OCc2ccc(O)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C=O |
141,898,229 | CC(C)(Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COC1=CCCc2[nH]c3ccccc3c21 |
58,286,140 | Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4c(Cl)cccc4s3)C2c2ccc(F)c(F)c2)o1 |
43,882,475 | COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)S(=O)(=O)c2ccccc2)cc1Cl |
145,759,326 | c1cc(-c2cc(-c3c(-c4cccc5ccccc45)ccc4ccc(-c5cccc6ccccc56)cc34)cc(-c3ccc(-c4c5ccccc5c(-c5cc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)c5)c5ccccc45)c4ccccc34)c2)cc(-c2cccc3ccccc23)c1 |
70,933,013 | O=C(/C=C/c1c(-c2ccc(CO)c([N+](=O)[O-])c2)nc2sccn12)c1cccs1 |
156,988,571 | CCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)COP(=O)(O)OCCN |
126,011,660 | CC(C)[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccc1 |
143,243,601 | CCCCC(CC)COc1ccc(/C(CC)=N/C(=N\C(N)c2ccc(OCC(CC)CCCC)cc2O)c2ccnn2C)c(O)c1 |
70,977,104 | Cc1nc(NCCc2cccc(-c3cccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1 |
71,122,186 | CCN1CO/C(=C2\C=CC=CN2C)S/C1=N\c1ccc(Cl)c[n+]1C |
69,793,462 | CC(C)C(C)CC[C@H](NC(=O)c1cc[nH]c1)C(=O)NC1C(=O)COC1CCN(C)C |
153,455,244 | COC(=O)c1cccc(C(=O)Br)c1 |
155,150,975 | [H]/N=C(\N)C(C(=O)NC1=C(N2CCCC(C(=O)N(C)C)C2)CCN(CCCCCC)C1)C1N/C=C(/F)CCC(C)(CCCC)C12CCCC2 |
57,756,588 | COc1ccc(Oc2ccnc3cc(OCCCl)c(OC)cc23)c(C(C)=O)c1 |
170,722,458 | OCC(O)CCc1nc(C(F)(F)F)cn1Cc1ncc(Cl)cn1 |
154,634,199 | CC(C)(C)c1cc(C(=O)c2sccc2C(=O)O)ccc1F |
45,487,389 | C[C@H](NC(=O)C(C)(C)Nc1nc2ccccc2n1C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
20,146,213 | O=[N+]([O-])c1ccc(O)c(CN2COCCOCCOCCOCCO2)c1 |
161,435,123 | CC(C)(C)S.CO[Si](C)(CCCS)OCCCN.CO[Si](C)(CCCS)OCCCN(C)C.CO[Si](C)(CCCS)OCCCN(C)C.CO[Si](C)(CCCS)OCCCN([Si](C)(C)C)[Si](C)(C)C.CO[Si](C)(CCCS)OCCCO.CO[Si](CCCS)(OC)OC.CO[Si]1(CCCS)OCCCN(C)CCCO1.NCCCCCCCCCCCCS.OCCS |
146,410,187 | C/N=C/N(C(C)F)C1(C(F)F)CC1 |
170,367,442 | C=C/C=[N+](\C)C(CC(=C)N(C)/C=C\C)C(C)CCC |
143,204,998 | Brc1ccc(C2(CCCI)OCCO2)cc1.CC |
91,816,897 | Cc1nn(C)c(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1 |
130,289,639 | C/C=N/c1cc(Cl)ccc1O |
45,121,135 | CC(O)c1ccc(NO)cc1 |
154,054,558 | O=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3cccc(F)c3)n2)c1)c1cnc2ccccc2n1 |
11,484,015 | CC(C)(C)c1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1 |
100,492,086 | Cc1cccc(C(C)C)c1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O |
140,733,971 | C[C@H](NC(=O)CCc1ccc(F)cc1)C(F)(F)F |
126,517,986 | CCCC(CCC)CC(=O)N1CCN(c2cnc3c(-c4ccc(C#N)cc4)cccc3c2OC)CC1 |
152,034,939 | COC[C@H](C)N1Cc2c(nc3cc(C4CC4)[nH]n3c2=O)C1=O |
66,988,167 | C/C=[N+]1\C(=O)C=CC2=C1C[C@H]1C=C(C)C[C@]2(/N=C/C=Cc2ccc(N(CC)CC)cc2)C1 |
137,368,510 | CCCCOC(=O)N1CCC1C(O)c1ccccc1 |
10,158,301 | NC(=O)c1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)CO2 |
13,507,618 | CCC(C)B1OCCCO1 |
89,438,287 | C/C(=C(/C(=O)O)C(Cl)(Cl)Cl)C(Br)(Br)Br |
94,086,927 | CCN(C[C@H]1CCOC1)C(=O)NCc1cccnc1-n1cccn1 |
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