CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
158,847,463 | C.C.C=CCC1COC(c2cc[n+](CC)cc2)OC1 |
92,269,092 | CCCC[C@@H](CC)OC(=O)Cc1ccccc1 |
100,898,817 | COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@H](C(=O)NC(C)C)C2 |
88,745,794 | CCO[Si](O)(O)OO |
9,813,774 | CC1=C(c2cccc3ccoc23)N2CCN=C2S1 |
49,678,053 | COc1cccc2cc(C(=O)NCCn3nc(C)cc3C)c(=O)oc12 |
88,830,751 | CC(C)c1ccc(/C(Cl)=N\O)cc1 |
157,003,191 | CCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC |
16,819,498 | O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccc(F)cc1 |
145,056,135 | C=CC1CC(C(=O)N2CCN(C3CCC(CNc4ncnc5ccc(N)cc45)CC3)CC2)C1 |
2,535,079 | O=c1[nH]nc(-c2ccc(F)cc2)o1 |
9,408,268 | C[C@H](OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)C(=O)N1CCCC1 |
124,533,823 | COc1cc(/C=N\NC(=O)CN2CCOCC2)cc(I)c1OCc1ccc(Cl)cc1 |
167,656,313 | COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)NCCN3C(=O)C=CC3=O)c1)NC[C@@H]1Cc3ccccc3N1C2=O |
162,154,520 | Brc1cn2c(n1)CCC2.C.C1CCOC1.CC1(C)OB(c2ccc(OC3CCC3)c(C#N)c2)OC1(C)C.COc1cccc(C(=O)NCc2cc(-c3cn4c(n3)CCC4)ccc2OC2CCC2)c1.COc1ccccc1.N#Cc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1.NCc1cc(-c2cn3c(n2)CCC3)ccc1OC1CCC1.O=C=O |
140,378,439 | C1=NC2=CCCCC2N1CCc1ccccc1 |
59,474,932 | CCCCCCc1cc(OC2CCN(CC3CCC(C(=O)NC(C)C)CC3)CC2)c2ncccc2c1 |
160,859,408 | Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cnc[nH]3)[nH]c3ccccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cncn3C)[nH]c3ccccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cnco3)[nH]c3ccccc23)cc(C)c1Cl.Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3cncs3)[nH]c3ccccc23)cc(C)c1Cl |
67,545,671 | C[C@@H](F)COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\cc(C(C)(C)C)n(C)n1Cc1ccco1 |
125,868,838 | O=C(CCSc1ccc(Cl)cc1)N/N=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 |
157,995,936 | C.[H]/N=c1\cc(N)c2ncc3cc(C(C)=O)[nH]c1c32.[H]/N=c1\cc(NC(C)=O)c2[nH]c(C(=O)/C=C/OC)cc3cnc1c32 |
159,678,453 | Cc1cc([N+](=O)[O-])cc(C)c1F.Oc1cc(F)cc(F)c1 |
3,064,922 | C=CC#CC1(OC(=O)c2ccccc2)CCN(C)CC1 |
166,476,617 | COC1(C(=O)N2Cc3nc(NCCO)nc(N[C@H](C)c4cccc(C(C)(F)F)c4F)c3C2)CCOCC1 |
145,247,943 | C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)cccc4[nH]3)c2c1)NC(=C)CC1CCCCC1 |
7,831,994 | Cc1ccccc1OCC(=O)Nc1nnc(C(C)C)s1 |
125,901,461 | CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O[C@H](C)CC |
21,096,562 | CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.CC(C)P(c1cc2ccccc2[cH-]1)C(C)C.[F-].[F-].[Hf+4] |
16,075,114 | COc1ccccc1CC(=O)N/N=C/c1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1 |
168,795,249 | [C-]#[N+]c1cccc(-c2cc(C(F)(F)F)c(NC3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1F |
16,187,808 | COc1ccc(-c2[nH]ncc2CN2CCC(OCc3cccnc3)CC2)c(F)c1 |
92,699,801 | C[C@@H]1C[C@H](C)CN(CCCNC(=O)Cn2cnc3onc(-c4ccc(Cl)cc4)c3c2=O)C1 |
100,351,938 | COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2cccc(F)c2)S(C)(=O)=O)c1 |
59,748,818 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN4CCC(C(=O)OC)CC4)nc32)[C@@H](O)C1O |
162,654,128 | NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1 |
71,673,479 | CC(C)N.O=C(O)C(Cl)(Cl)Cl |
68,225,162 | O=C(NC1CCCCC1)c1ccc(O)c2[nH]c(-c3ccc(Br)s3)nc12 |
156,935,283 | CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
126,192,443 | C=C/C=C\C(=C/C)N1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N=C1SCC(=O)NC(c1ccccc1)c1ccccc1 |
156,351,461 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](NC(=O)[C@H](C1CCCC1)N(C)C(=O)CN(C)C(=O)[C@H]1[C@@H](C3CC3)N1CCCOC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
530,719 | CCCCCCCCCCC#CCOC(=O)c1ccccc1OC |
161,293,998 | C.C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)OC)c2)ccc2ccccc12.S |
118,663,076 | Cc1cc(C(=O)NCc2cccc(C(=O)NCC3CC3)c2)ccc1-c1cn[nH]c1 |
71,764,610 | NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Br)c1 |
158,800,500 | Cc1cc(C)c(C)cc1C.NC(N)=S |
21,162,940 | CC(C)Oc1cc2c(cc1C(C)C)NCC2 |
161,026,821 | CCCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCCN(C)CCN(CCC(=O)OCCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCCC.CCCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCCN(C)CCN(CCC(=O)OCCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCCN(C)CCN(CCC(=O)OCCCCCCCCCCC)CCC(=O)OCCCCCCCCCCC.CCCCCCCCCCOC(=O)CCN(CCC(=O)OC)CCN(C)CCCN(C)CCN(... |
129,442,239 | COc1ccccc1OCCOc1ccccc1C=c1sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)Nc1ccccc1)=C(C)N=2 |
57,296,910 | c1ccn(SSn2cccc2)c1 |
66,724,190 | COCCC[C@@H](CNC(C)=O)c1ccccc1-c1onc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@]2(O)c2ccc(F)c(F)c2)c1Br |
23,144,438 | O=C(Nc1nc(-c2ccco2)c(C(=O)C2CCOCC2)s1)c1ccc(F)c(F)c1 |
121,353,176 | Nc1ncnc2c1nc(Sc1cc3c(cc1I)CCC3)n2CCCCNC1CC1 |
143,084,208 | O=C(O)c1ccc(S(=O)(=O)O)c(-c2cc(S(=O)(=O)O)ccc2C(=O)O)c1 |
70,845,468 | CCN(CC)Cc1c(F)cc(C)cc1F |
67,522,822 | Cc1c(F)cccc1CNC(=O)N(C)[C@H](COC(=O)Nc1cc(-c2cccc(F)c2)no1)CC(F)(F)CN |
71,377,177 | CC1=CC(=O)c2ccccc2C1=O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O |
138,659,222 | CC=C1CC(Sc2ccc(Sc3ccc(/C=C/C(=O)O)cc3)cc2)CCCC1C |
140,569,014 | C=C(/C1=N/CCCCCC1)[Si](C)(C)C |
139,737,903 | Cc1ccc(C)c(-c2c[n+](Cc3ccccc3)ccn2)c1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F |
51,424,036 | Cc1c(Cl)cnn1[C@H](C)c1nnc(C23CC4CC(CC(C4)C2)C3)o1 |
163,286,943 | N#C/C=C(\C#N)c1ccc([N+](=O)[O-])cc1 |
57,510,414 | N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)NCC(O)CO)cc1)C2 |
167,364,340 | Cc1nc(-c2ccccc2)cc(-c2cccc3c2-c2ccc(-c4ccc(-c5cnccc5C)cc4)cc2C3(c2ccccc2)c2ccccc2)n1 |
68,529,080 | CCC(CC)c1cc(C)n2nc(-c3ccc(C#N)cc3Cl)n(C)c(=O)c12 |
16,020,515 | CCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCCCC3C)cc21 |
130,203,269 | C[C@@H]1CC[C@H](C)N1c1nc(-c2ccc(OC3CCC3)nc2)ccc1C(=O)NS(=O)(=O)c1cccc(N)n1 |
10,282,586 | Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccc(CCNS(C)(=O)=O)cc3)CC2)CC1 |
18,927,539 | FCC1OCCO1 |
11,573,687 | CCCCCC(C)(C)Nc1c(-c2ccsc2)nc2cc(C)ccn12 |
155,704,197 | C=NC/C(=N\Cc1cccc2c1CC=C2CPNC)c1ccc(CC(C)C)c(C#N)c1 |
71,197,488 | CCCOc1cc(C(=O)c2cccc(C)c2)c(Oc2c(Br)cc(CC(=O)O)cc2Br)cc1C(C)C |
49,893,250 | CN(C)c1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1Br |
88,909,592 | [B]c1cccc(N[C@H](CC)c2ccc(Cl)c(C)c2)c1 |
134,549,693 | CC(C)Cc1cc(-c2nc(-c3ccc(NSC(F)(F)F)cc3)cs2)ccn1 |
20,444,069 | O=C(O)CCCCCCC1C2CCC(O2)C1CSCCc1ccccc1 |
126,721,442 | COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1 |
91,817,449 | CC(=O)c1ccc(CCNC(=O)Nc2ccccc2Cl)s1 |
67,401,394 | CC(=O)N(c1ccc(C(=O)Nc2ccccc2N)cc1)c1cccnc1 |
19,107,365 | COC(=O)C1=C(C)NC(C)=C(c2cncnc2)C1c1cccc([N+](=O)[O-])c1 |
95,371,300 | O=C(Nc1cccc(Cl)c1F)c1cc(=O)c2ccccc2o1 |
56,689,816 | COc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1 |
165,154,948 | CN(C)c1cc2ccccc2cc1-n1[c-][n+](-c2cncc(Oc3ccnc(-c4cc(Oc5cncc(-[n+]6[c-]n(-c7cc8ccccc8cc7N(C)C)c7ccccc76)c5)ccn4)c3)c2)c2ccccc21.[Pt].[Pt] |
118,578,616 | CC(/C=C/c1ccccc1)C(N)=S |
139,404,528 | CNc1ccc(Br)nc1/N=C(\C)C(=O)OC |
43,829,403 | Cc1ncnc(N)c1Cl |
93,510,368 | COC(=O)c1ccc([C@H](O)C(C)(C)CO)cc1 |
132,011,618 | O=c1ccn(C2O[C@H](CO)C(O)C2O)c(=O)n1CCc1cccc(F)c1 |
100,704,932 | CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc(C)cc1)S(C)(=O)=O |
140,173,463 | Nc1nn(Cl)c2c(F)cc(F)c(F)c12 |
68,175,075 | CC(C)(C)OC(=O)NCCCc1cccc(Cl)c1 |
156,790,274 | Cc1ccc([S+]([O-])[C@H](Cl)[C@H](Cl)c2ccc(Cl)cc2)cc1 |
56,672,335 | Cc1ccc(/C(=N/O)N(C)C2CCCCC2)c(Oc2cccc(F)c2)n1 |
59,023,191 | CCCn1cc2c(C3(F)C(=O)Nc4ccc(Br)cc43)ncnc2n1 |
87,250,106 | O=[N+]([O-])C1=CN(I)CC=C1 |
71,558,353 | CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)[C@@H](N)Cc1ccccc1 |
170,182,419 | COc1ccc(C(C)(C)Cc2ccc(C(C)C)cc2)cn1 |
92,742,795 | CC(=O)N1CCc2cc(S(=O)(=O)[C@@H](C)CC(=O)NCCCc3ccccc3)ccc21 |
145,534,927 | C/N=C(\C)c1ccc(NC(=O)Nc2ccc3c(c2)CCC(C)/C3=N\C)cc1 |
168,797,175 | c1ccc(-c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc4ccccc4n3)n2)cc1 |
67,867,124 | CC1CCOC(OC(=O)C(=O)O)(C2=CCCNC2)C1 |
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