CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
87,474,233 | CON(C)C(=O)C(O)CN |
59,572,336 | Cc1ccc2c(c1)[S+]([O-])c1ccccc1N2c1c(C)cc(C(C)(C)C)cc1C |
141,937,483 | C/N=C(\N)N(c1ccc([N+](=O)[O-])cc1)c1ccc2c3c(cccc13)CC2 |
12,931,507 | OC1CCCCC12CCCO2 |
164,826,405 | Fc1ccc(-c2nc3c4ccccc4nnc3n2-c2ccccc2)c2oc3ccccc3c12.[Ir].c1ccc(-c2ccccn2)cc1 |
166,154,405 | COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2[N+](=O)[O-])C[C@@H](OC(C)=O)[C@@H]1O |
161,315,224 | C.C.C.C.C.CCC(C)(C)C.CCC(C)C |
164,759,902 | [C-]#[N+]/C(C#N)=C1C(=C\c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2OC52CCCCC2)\C(=O)c2cc(F)c(F)cc2\1 |
169,048,604 | Cc1cc(CCc2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)CC5(C)C)ccn3)cc2)c1.[Ir] |
168,242,047 | CCN(CCOCCOCCOCCOCCOCCOCCOCCOc1cccc(NC(=O)NNS(=O)(=O)c2ccc(N)cc2)c1)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1 |
118,111,798 | CC(C)n1c(C2=CCCN(Cc3ccccc3)C2)cc2ccccc21 |
69,010,646 | O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=C(CI)CS[C@@H]12 |
143,016,964 | C=C(C)S/C(=C\C)c1cc(Cl)cc(Cl)c1 |
163,431,213 | COc1cc(/C=C/C(=O)N2C3COC[C@H]2CC(Nc2ccc(F)cc2)C3)c(N)cc1Cl |
141,991,166 | C/C=C\C.C=C.C=C.C=C(O)CNC(=O)OCC(/C=C(/C=C\C)CC)CC.C=CCOC(=O)CCC.CC.CC.Cc1ccc(OCC(=O)O)cc1 |
140,535,587 | Cc1ccnn1-c1ccc(C(F)(F)F)cc1NC(=O)OC1CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCN(C)C(=O)C2C1 |
156,290,421 | Cn1cc2cc(-n3cc4cnc(NCC(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1 |
144,828,751 | CC(C)OC(=O)C(C)NP(OC[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O)Oc1ccc(CN)cc1 |
157,392,327 | CC1CC1C(=O)O.O=C(O)C1CC=CCC1.O=C(O)C1CCCCCC1 |
25,524,000 | Cc1ccc([C@@H](NCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c2cccs2)cc1 |
88,314,032 | C=CCCC[Si](OCCOC)(OCCOC)OCCOC |
97,009,896 | Cn1cc([C@H]2OCC[C@@H]2CNCc2nc3ccccc3n2C)cn1 |
57,035,880 | O=C(O)[C@H](CC1CCCCC1)n1cccc1 |
2,835,012 | Cc1nn(-c2ccccc2)c2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 |
6,459,359 | COc1ccc(N2CCN(C(=O)c3ccccc3NC(C)=O)CC2)cc1 |
59,778,596 | CC(C)(C)OC(=O)NCC(=O)N1CCC(COC(=O)Nc2ccc(C(F)(F)F)cc2)(C(=O)NCc2cccc(Cl)c2F)CC1 |
158,964,988 | CCOc1ccc(Nc2nc(-c3ccc4c(c3)CC(=O)C4)cn3ccnc23)cc1OC |
67,181,769 | CC1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1CCN(c1nccn1C)C2 |
144,455,846 | C=C/C=N/c1c(B(O)O)ccc(C)c1C.CC |
161,650,571 | CCCn1c(Cl)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2.CCCn1c(N)nc2c(c1=O)CC(c1cnn(Cc3cccc(C(F)(F)F)c3)c1)=N2 |
765,203 | COc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 |
7,028,682 | C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(=O)O |
89,050,519 | CC(C)C1=NC(C)N(C/C=C/c2ccc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C1=O |
124,778,061 | N#Cc1cccc(CS(=O)(=O)N2CCS[C@@H]3COCC[C@H]32)c1 |
156,825,711 | CC.CCC(=O)NCC(CC)C(=O)N1CCC2(c3cccc(OC(F)(F)F)c3)CC2C1 |
162,348,485 | COC(=O)C(F)(F)CC(O)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3 |
28,671,982 | COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc(Cl)cc(Cl)c1OC |
139,855,697 | CCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(OCC(F)(F)F)ccc4c3)cc2)CC1 |
57,843,731 | CC(C)CC1(C)N=C(N)N(Cc2cccc(CNC(=O)NCCc3ccccc3)c2)C1=O |
88,777,476 | CNC(=O)Oc1cccc(NC(=S)NC(C)(C)CC(C)(C)C)c1 |
155,555,631 | Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1nccc(=O)[nH]1)C(Cl)(Cl)Cl |
49,672,263 | CC(C)Sc1ncc(-c2ccc(Br)cc2)n1-c1ccc(F)cc1 |
21,308,684 | CCNC(=O)[C@H]1O[C@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCC(O)C4O)nc32)[C@@H](O)[C@H]1O |
126,730,663 | Cc1ccccc1-c1cc(-c2ccc(-c3cc(C)c(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc54)c(C)c3)cc2)nc(-c2ccccc2C)n1 |
140,287,767 | CO[Si](CCCCl)(CC[Si](OC)(OC)OC)OC |
71,067,002 | CCN1C(=O)OC2SC(C)=CC2S1(=O)=O |
89,517,698 | CCCCCCCCCCCCCCCCCCc1cc2sc3c(c4cccc5c4c3c3cccc4c6c7sc(CCCCCCCCCCCCCCCCCC)cc7sc6c5c43)c2s1 |
167,143,860 | C1=CC(c2ccc(N(C3=CC4c5cccc(-c6cccc(-c7ccccc7)c6)c5OC4c4ccccc43)c3ccc(-c4ccccc4)cc3)cc2)=CCC1 |
44,316,773 | CC(=O)OCC1OC=CC(n2ccnc2[N+](=O)[O-])C1OC(C)=O |
98,506,738 | N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1ccc(OCC2CC2)cc1 |
7,401,457 | CCOC(=O)[C@]1(CC)N[C@@H](c2ccc(Cl)cc2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21 |
88,979,945 | C[C@@H]1O[C@H](Cl)C(O)C1O |
69,300,899 | CC(=O)OC1CCCC2(C)C(C(C)CO)=CCC12 |
71,382,882 | CCOC(=O)NC(Cl)P(=O)(F)F |
67,453,491 | NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)NCC4CCOCC4)cc23)c1 |
153,488 | O[C@H]1[C@@H]2O[C@H]2c2ccc3ccccc3c2[C@H]1O |
166,969,888 | O=C(Nc1ccc(Cl)c(Cl)c1)NC1NCCC(Cl)N1C1CCCCCCCCCC1 |
70,305,187 | N#C[C@]1(C2C=C(Cl)C(Cl)=CC2)CC1C(=O)O |
74,251,116 | CCS(=O)(=O)CCNC(=O)c1nn(C)cc1Cl |
131,987,510 | CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(CN(C)C)c21 |
129,541,250 | Cn1cnc2c1C[C@H](COc1ncccc1F)N(C1CCCC1)C2 |
95,718,194 | CC(C)C(=O)NCC(=O)N[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 |
156,409,772 | O=C1Cn2c(nc(C(F)(F)F)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c2=O)N1 |
11,060,808 | CC(C)(C)OC(=O)N1CCN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 |
68,744,917 | COc1ccc(C(=O)C=Cc2ccc(NCCN(C)C)cc2)cc1 |
58,989,420 | O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCc2ccc3ccccc3c2)C(O)[C@@H]1O |
60,107,227 | O=C1C2C3O[C@@H](C2C(=O)N1CCCO)[C@@H](O)C3O |
158,625,266 | C=CS(=O)(=O)c1ccc(NN=c2c(=O)cc(C(=O)O)c(=NNc3ccc(C)cc3C)c2=O)c(C)c1.C=CS(=O)(=O)c1ccc(NN=c2c(=O)cc(C(=O)O)c(=NNc3ccc(C)cc3OC)c2=O)c(OC)c1.COc1cc(C)c(C)cc1NN=c1c(C(=O)O)cc(=O)c(=NNc2cc(S(=O)(=O)O)c(C)cc2S(=O)(=O)O)c1=O.COc1cc(C)ccc1NN=c1c(C(=O)O)cc(=O)c(=NNc2cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc2OC)c1=O |
155,777,861 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCC(=O)N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C(C(=O)Nc4nccs4)c4cc(F)ccc4O)C5)CC3)CC2)C(C)(C)C)cc1 |
122,188,457 | O=C1c2cccnc2C(=O)c2c1c(C(=O)N1CCOCC1)c1ccccn21 |
68,084,223 | COC(=O)c1sc(C#CC(C)(C)C)cc1N(CC(C)C(=O)N1CCOCC1)C(=O)C1CCC(C)CC1 |
27,378,446 | O=C(CCc1csc(NC(=O)c2ccc[nH]c2=O)n1)NCc1ccco1 |
145,739,721 | CC1=CCC(c2ccccc2-c2ccc(C(O)c3ccccc3)cc2)=C1C.[Ti] |
69,236,017 | COCN1CC[N+](C)(COC)CC1 |
138,665,805 | C=N/C(NC1(C)CC1)=C(\C)C(C(=O)n1nc(C)c(CN2CCOCC2)c1C)=C(C)C |
136,036,629 | COc1ccc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)cc1 |
130,344,221 | CCc1cccc(C(=O)NC2CN3C(N)=N[C@@H](CN4C(=O)CCC4=O)C4N=C(N)N[C@]43C2(O)O)c1 |
124,387,865 | C[C@H](SCc1ccccc1)C(=O)N/N=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1 |
156,066,781 | CNC(=O)OCC(=O)NC1CCC(Oc2cc(=O)n(C)cc2Br)CC1 |
118,264,941 | CC(C)CCOCC(=O)/C(=C\N(C)C)C(=O)NCc1ccc(F)cc1F |
68,728,368 | COc1cc2ncnc(NCCc3ccccc3)c2cc1OCCCCCC(=O)O |
166,535,357 | CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3coc4ccc(N)nc34)c(F)c2n1 |
68,480,132 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)C1CCN(c2nc(Cc3cc(Cl)cc(Cl)c3)cs2)CC1 |
90,215,302 | Cc1nc([C@@H](CCC(C)C(=O)OC(C)(C)C)CC2CC2)no1 |
145,149,291 | C/C=C\C1=C(N(C=O)c2cc(F)c(-c3cccc(C(F)F)c3)cc2OC)CCN(S(=O)(=O)Nc2cccnn2)C1 |
87,918,869 | CCCCCCCCCCCCCCCCCC(=O)NCCCCCCCCCCCCCC=CC(O)CC |
136,761,697 | CCOC(=O)C1=C(C)Nc2nc(SCC)nn2[C@H]1c1ccccc1C |
100,343,832 | O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCC1=CCCCC1 |
140,427,334 | CC[C@@H](C(=O)OC(C)(C)C)n1cccc(NC(=O)c2cc(Cl)on2)c1=O |
164,642,161 | O=C1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccccc2)CCCCCN1 |
169,600,687 | Cc1ccn(C(=O)N2CC3CN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3C2)n1 |
22,003,245 | COc1cc(CCC[Si](OC)(OC)OC)cc(OC)c1OC#N |
159,283,600 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc%10oc%11ccccc%11c%10cc98)ccc76)cc5c5ccccc5c4c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5c5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc%10oc%11ccccc%11c%10cc98)ccc76)cc5c4c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-n5c6ccccc6c6cc(-n7c8ccccc8c8cc9oc... |
162,004,334 | CN(C(=O)CCc1cccc(F)c1Cl)[C@@H](COC(=O)Nc1cc2cc(F)ccc2cn1)C[C@H](O)COP(=O)(O)O |
9,950,577 | COc1ccc(C(CC(=O)NO)N2Cc3ccccc3C2=O)cc1OC |
18,394,863 | COc1ccc2c(c1)OC[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]2c1ccc(O)cc1 |
118,040,039 | CCC(CC)OC(=O)c1ccccc1-c1ccccc1OC(F)(F)F |
168,098,401 | C[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cnc(C3CC3)s1)C(F)(F)F)nc2-c1ccc(F)cc1 |
52,948,729 | Cc1ccc2c(c1)/C(=C/c1ccc3cccccc1-3)C(=O)N2 |
54,428,710 | CCCCC(C)c1cc(F)c(C(=O)OC)cc1S(C)(=O)=O |
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