CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,780,058 | CNC[C@H]1CN(c2nc(N)nc3c4c(sc23)CCCC4)C[C@H]1C |
132,046,174 | COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F |
165,075,569 | Cc1cc2ccc3cc(C)cc4ccc(c1)c2c34.Cc1ccc2ccc3c(C)ccc4ccc1c2c43.Cc1ccc2ccc3c(C)ccc4ccc1c2c43 |
92,426,183 | Cc1ccc(C2=NO[C@H](CC3(C(=O)NC4CCCC4)CCOCC3)C2)cc1 |
58,395,366 | CN1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1 |
166,874,880 | Cn1ccnc1[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncc3F)n2C)c1)C1CC1 |
88,932,920 | O=C(NCC1CC(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)c1cnc(C(F)(F)F)nc1 |
138,702,211 | C=C/C=C\C(=C/CCC)CC1CCN(C(C)C)C1 |
95,315,111 | Cc1nn(C)c(C)c1[C@@H](C)NC(=O)N(Cc1ccccc1)C(C)C |
154,406,581 | CCO[SiH2]CCCCCCOC(C)(C)CNCC(C)(C)OCCCCCC[SiH2]OCC |
143,235,175 | C=C(C(=O)N=[N+]=[N-])C1=CCC=C(F)C=C1.C=C/C=C(/C)C/C=C\CC |
125,494,631 | CN1CCC([C@H]2c3ccccc3Oc3ncccc32)CC1 |
126,745,956 | CCOC(=O)CCC12CC3CC(CC(CC)(C3)C1)C2 |
59,748,082 | CC(C#N)C1CC2C=CC1C2 |
4,547,686 | N#CCC(=O)/N=C/c1ccco1 |
100,383,463 | Cc1ccc(OCCCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)cc1 |
129,909,224 | Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CO)-c1cccc(c1)-c1cc(F)c(F)cc1O[C@@H](C)COCCOC1(C)CCN2CC1 |
125,425,788 | Cc1cc(C[C@H]2CNC[C@]2(C(=O)O)C(F)(F)F)ccc1Br |
57,545,081 | [C-]#[N+]c1cc(-c2cc(F)c(C(=O)O)s2)ccc1-c1ccc(C)cc1 |
125,922,046 | Cc1ccc(/N=C2\S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)N2C)cc1 |
144,171,946 | CC(C)(C)OC(=O)N1CCC(C(=O)O)C1.CCC |
141,148,349 | Cc1cc(OC(CC(C)C)c2cccs2)cc(C)c1-c1ccc(C2CCCCC2)cc1 |
58,286,081 | COc1ccccc1CC(=O)C1=C(O)C(=O)N(c2nc3c(Cl)cccc3s2)C1c1ccc(Cl)cc1 |
53,655,027 | O=C1c2cc(Cl)ccc2-n2cnc(Cl)c2[C@@H]2CCCN12 |
121,465,820 | Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCC[C@@H]4O)c4ncccc43)c(F)c2)cn1 |
147,018,821 | CN[C@@H]1Cc2ccc(OC)c3c2[C@@]2(C)[C@@H](O3)C(OC(=O)N3CCCCC3CNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](C)NC(C)=O)=CC[C@@]12O |
59,293,136 | Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(N)C2(CCCN(C(=O)OCc3ccccc3)C2)OC1=O |
137,100,291 | O=C1COCCN1c1ccc2c(c1)nc(/C=C(\O)c1cccc(Br)n1)n2CCCO |
144,106,576 | CC1=CN=C=C=C1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1 |
121,477,581 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccccc4)c(-c4ccccc4)c3)cc21 |
57,020,893 | CCCc1ccc(Cl)o1 |
16,312,597 | CC(Sc1ccccn1)C(=O)NC1CCCC1 |
160,507,675 | CCOC(=O)/C=C/c1ccccc1.CCOC(=O)CC(Sc1ccc2c(c1)OCC(=O)N2CCCN(C)c1cccc[n+]1[O-])c1ccccc1.CN(CCCN1C(=O)COc2cc(S)ccc21)c1cccc[n+]1[O-].CN(CCCOS(C)(=O)=O)c1cccc[n+]1[O-].CSc1ccc(N)c(O)c1.CSc1ccc2c(c1)OCC(=O)N2.CSc1ccc2c(c1)OCC(=O)N2.CSc1ccc2c(c1)OCC(=O)N2CCCN(C)c1cccc[n+]1[O-].O=C(Cl)CCl |
118,599,630 | CC1(C)C=C(C(CC(=O)O)(C(=O)O)C(C(=O)O)(C2=CC(C)(C)NC(C)(C)C2)C(C(=O)O)(C2=CC(C)(C)NC(C)(C)C2)C2=CC(C)(C)NC(C)(C)C2)CC(C)(C)N1 |
141,211,007 | CC(c1cc(Br)cs1)N1C(=O)c2ccccc2C1O |
143,964,348 | CC(C)([C@H]1CN(c2ccc(C(F)(F)F)cn2)C(=O)CC2C[C@@H]21)S(=O)(=O)c1cccc(C(F)(F)F)c1 |
168,900,553 | CC(C)CNc1cccc(-c2ccc(O)c(N3CC(=O)N[S+]3[O-])c2F)c1 |
46,897,187 | Cc1nc(-c2cc([N+](=O)[O-])c3[nH]ccc3c2)sc1C(=O)O |
71,634,107 | CC1(C)OB(c2cnc(=S)[nH]c2)OC1(C)C |
118,255,904 | CCCc1ccc(CN2CCc3ccc(SCc4ccccc4)cc3C2)cn1 |
158,770,432 | C1CC2CCC1C2.C1CCCCC1.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.C=C(C)C(=O)ONS(=O)(=O)C(F)(F)F.CCCNS(=O)(=O)C(F)(F)F.CCNS(=O)(=O)C(F)(F)F.CCNS(=O)(=O)C(F)(F)F.CCNS(=O)(=O)C(F)(F)F.CNS(=O)(=O)C(F)(F)F.O=C(OC1CCC(CCNCC(F)(F)F)CC1)C12CC3CC(CC(C3)C1)C2.O=C(OCC(CNCC(F)(F)F)OC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3... |
3,687,757 | COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3nncs3)c2)cc1Cl |
46,950,207 | COc1cc2c(cc1OC)CN(Cc1cc3sccc3n1Cc1ccc(C(C)(C)C)cc1)CC2 |
166,533,674 | CC1(C)CCC(F)c2sc(N)c(C#N)c21 |
87,080,090 | NC(=O)N(S)c1cc(Br)nc(Br)c1 |
160,728,467 | Cc1cc(C2C=CCCC2)c([N+](=O)[O-])cc1C(=O)Cl.Cc1cc(C2C=CCCC2)c([N+](=O)[O-])cc1C(=O)N=C(N)N |
145,503,664 | Cc1cc(C(F)(F)F)ccc1[C@H](C)C(C)C |
143,027,054 | CC.Cc1ccc2cc(-c3ccc(COC(F)(F)F)cc3)c3nnnn3c2c1 |
141,329,377 | NC(=O)CCCCCCCOc1ccc(C(=O)O)cc1 |
68,656,526 | CC(C)[Si]1(N(C)C)O[Si](C(C)C)(N(C)C)O[Si](C(C)C)(N(C)C)O[Si](C(C)C)(N(C)C)O[Si](C(C)C)(N(C)C)O1 |
98,546,011 | O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1CC[C@@H]2N1C(=O)c1ccccc1 |
167,543,101 | CC(C)(C)C1=C(C(C)(C)C)C(=O)CCO1.CC(C)(C)C1=C(C(C)(C)C)C(C)(O)CCO1.CC(C)(C)C1=C(C(C)(C)C)N=CC1.CC(C)(C)C1=C(C(C)(C)C)OCCC1.CC(C)(C)C1=C(C(C)(C)C)OCCO1.CC(C)(C)c1ncoc1C(C)(C)C.Cc1noc(C(C)(C)C)c1C(C)(C)C.Cn1cnc(C(C)(C)C)c1C(C)(C)C |
25,525,325 | CCCn1c(=O)n(C[C@H](O)COc2ccc(CC)cc2)c(=O)c2c1nc(C)n2CCOC |
67,656,117 | CCCCc1c2c(cc(C(=O)OC(C)(C)C)c1N1CCCC1N)Sc1ccccc1C2C(=O)NCC(F)(F)F |
11,642,071 | CCn1ccc(C(=O)Nc2ccc3c(c2)O[C@@]2(c4ccc(Cl)cc4)[C@H](c4ccccc4)C[C@H](O)[C@@]32O)n1 |
53,871,811 | Cc1cccc(C(C(=O)CC#N)C(C)C)c1 |
159,999,614 | C.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(Br)c1.CC[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccncc1 |
167,225,908 | COc1ccc([C@@H](C)NC(=O)c2cc(N3CC4[C@@H]3CN4C)ccc2C)cc1-c1csc(C(=O)N(C)C)c1 |
59,677,419 | O=C(O)C1=Cc2cc(Cl)ccc2C(C2CCNCC2)c2ncc(Br)cc21 |
58,016,733 | CC(=O)N(C(C)=O)c1nc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1-c1cccc(C(F)(F)F)c1 |
97,542,153 | Cc1ccc2nc(CNC(=O)/C=C\c3csc(C)n3)cn2c1 |
144,602,618 | CC.[H]/N=C/c1cc(Nc2nc(C(/C=C(\C)OCC(=O)NC(C)C)=C/C)ncc2O)ccc1N |
145,163,110 | C=CC(=O)OCCCCOC(=O)NCC.C=CC(=O)OCCCCOC(=O)NCC1CC2CCC1C2.[H][H].[H][H] |
124,451,743 | C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)\c1cccnc1 |
138,730,364 | CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2ncc(o2)CCCNC(=O)C1=O |
68,414,944 | CC(C)(C)OC(=O)c1ccccc1NC(=O)c1cn(C(=O)OC(C)(C)C)c2cc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc12 |
170,264,790 | Clc1ccc(C2=NC(c3ccccc3)N=C(c3ccc4ccccc4c3)N2)c2ccccc12 |
137,299,215 | CCc1nc2c(c(-c3ccc(O)cc3)n1)CCN(C(=O)c1ccc(F)cc1)CC2 |
157,062,385 | Nc1nc(/C(=N\OC2(C(=O)O)CC2)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCCC2=O)cs1 |
87,950,896 | CC[C@H](C(=O)NO)C(C(=O)[C@H]1CCCN[C@@H]1C(=O)NCc1ccccc1)c1ccc(Cl)cc1 |
125,559,642 | COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O |
156,755,737 | CC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)(c1ccccc1)c1ccccc1 |
126,113,725 | CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc1OC |
88,437,288 | C=CCOC(=O)N1C[C@@H](C(C)(C)C)C[C@]1(O[Si](C)C)/C(Cl)=C\CN1C(=O)c2ccccc2C1=O |
90,051,928 | CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C#CCCCNC(C)(C)CN |
158,332,273 | C=CC(=O)OC.CCCC(=O)OC |
58,462,947 | O=Cc1ccc2c(c1)Cc1ccc(C(=O)O)cc1C2 |
714,318 | Cc1ccsc1[C@@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CCC2 |
98,296,805 | N#C[C@H](/C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=N\NC(=O)c1cc2ccccc2cc1O)c1nc2ccccc2s1 |
138,729,621 | N#Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C#N)c4)ccc2n3-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4ccc(-c5cccc(C#N)c5)cc4c4cc(-c5cccc(C#N)c5)ccc43)c2C(F)(F)F)c1 |
16,378,418 | COc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cc1S(=O)(=O)N(C)C |
51,364,487 | CCNC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(F)cc1 |
155,151,595 | FC(F)(F)c1[nH]ncc1-c1cc(NC2CC2)c2c(ccc3[nH]ncc32)n1 |
161,867,472 | CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cccc21.CC1(C)c2ccccc2-c2c(N(c3cccc(-c4ccccc4)c3)c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cccc21.c1ccc(N(c2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cc2)c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.c1... |
2,125,548 | C[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C1 |
154,218,249 | NS(=O)(=O)c1ccc(C(F)(F)F)c(S(N)(=O)=O)c1 |
89,731,903 | C=C(C)C(c1ccccc1)C(C)(CC)OC(N)=O |
100,399,873 | CCc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1 |
93,331,220 | Cc1ccc(Cl)cc1N1CC[C@@H](C(=O)NCCc2ccccc2)C1=O |
129,280,338 | CN(C)C(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnn(C)c4)c4ccccc43)cn12 |
134,186,423 | C=C/C=C\C=C(/C)N(C)C1=CC=CCC1 |
75,361,098 | CCOC(=O)C1CCN(c2cc(C(=O)N3CCCCC3)nc(C)n2)CC1 |
22,589,514 | Cc1cccc(C)c1Nc1sc(C(=O)c2ccc(Cl)cc2)c(N)c1S(=O)(=O)c1ccc(F)c(Cl)c1 |
92,242,810 | OC[C@@H]1O[C@H](n2cnc3c(NO)ncnc32)C[C@H]1O |
5,768,618 | O=c1nc(/C=C/c2ccccc2)cc(C(F)(F)F)[nH]1 |
121,453,921 | CCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Oc2ccccc2)CC3)n(C)c1C)c1ccc(O)cc1 |
157,005,844 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC |
98,885,400 | COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2 |
141,411,386 | CC(C)CC(NC(=O)OC(C)C)C(=O)NC(C)COc1ccccc1 |
59,768,914 | C=CC(=O)OCCCCCCCC1OCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)c(C(F)(F)F)c2C(F)(F)F)CO1 |
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