CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,762,403 | C=C(C)CC/C=N/C=C\CC |
156,471,828 | Cc1cc(C(C2CCOCC2)n2c3cc(-c4c(C)nnn4C)cnc3c3c2c(C(C)(C)O)nn3C)co1 |
88,719,588 | C=CC(=O)NCCCCOC(=O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1OCCCCNC(=O)C=C |
70,124,760 | CC(=O)Nc1ccc2c(c1)c(C(=O)C(=O)NC1=CC(=O)OC1)cn2Cc1ccccc1.CS(=O)(=O)c1ccc(Cn2cc(C(=O)C(=O)NC3=CC(=O)OC3)c3ccc(F)cc32)cc1 |
86,341,897 | COc1ccsc1-c1ccc(C(C)(C)C)cc1 |
163,561,413 | CC1CCC(C2COC(N)(N)OC2)CC1 |
166,139,917 | COC(=O)CCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12.CSCCCNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cc(O)cc4ccccc34)ncc12 |
20,378,900 | CCC(Cc1cccc(N)c1)C(=O)Oc1ccc(Cl)cc1 |
139,872,648 | CCCCCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)c(F)c1 |
126,287,358 | COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(C3CCCCC3)c2C)cc1C(C)C |
25,571,920 | COc1ccc(C(=O)N[C@H](C)c2ccccc2Cl)cc1S(=O)(=O)NC1CC1 |
129,028,686 | COCCNC(=O)c1ccc2c(c1)nc1n2CC[C@H]2[C@@H]1[C@H](c1cccc(Cl)c1F)[C@]1(C(=O)Nc3cc(Cl)ccc31)N2CC1CC1 |
162,132,238 | C=C(OC)/C(C)=C\C.CCC(C)(C)CC.CCCCC.CCCCCC.CCCOC |
11,518,942 | N#CN/C(=N\c1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(CCc3ccccc3)C2)CC1 |
164,102,885 | C=C(CN1C=CC2NC=C(c3cccc(C)c3C)C=C21)NC1CC1 |
74,241,849 | Cc1cc(CNC(=O)c2ccccc2-c2nn[nH]n2)n(C)n1 |
167,039,239 | CCCC(C)S(=O)(=O)Nc1nnnn1C |
125,709,187 | Cc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)nc2-c2cccc(Cl)c2)cc1C |
167,003,856 | CCC(C)(CC(C)(CC)C(C)(CC)CC(C)(C)S)C(F)(F)F |
141,889,043 | Cc1cccc(OC(CCN)c2cccc(C)c2)c1 |
69,011,150 | Cc1ccc(S(=O)(=O)n2ccc3nc(CNC(=O)C45CCC(NC(=O)O)(CC4)CC5)cnc32)cc1 |
88,349,565 | CC(=O)OCCCCI.C[C@@H](CBr)C(=O)O |
138,533,139 | c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4n6-c4ccccc4)cc3)nc3c(-c4ccccc4)cccc23)cc1 |
166,886,590 | C=C1C=CC(N2CCCC3=C2NCC(C(=C)N2CCC(C)(C)CC2)=C3)=C1 |
45,981,855 | CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(CCOC)C(=O)C1CCCC1 |
53,504,179 | COc1cc(OC)cc(C(=O)N2CCCc3c(C(N)=O)cccc32)c1 |
152,904,556 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)n2)cc1 |
69,717,129 | CCC(OP(=O)(O)OCC[N+](C)(C)C)C1CCCCC1 |
54,412,944 | CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccc(C#N)c3)cc2)cc1 |
22,401,785 | CCC([Si](C)(OC)OC)[Si](C)(OC)OC |
163,797,395 | Cc1cnn(C)c1-c1cc(N2CCOC[C@H]2C)nc(Cl)c1C=O |
118,927,814 | Cc1c(C#N)c(-n2c3ccccc3c3ccccc32)c(C)c(-n2c3ccccc3c3ccccc32)c1C#N |
70,178,571 | CC(C1(OC2(C(C)[Si](C)(C)C)CCCCC2)CCCCC1)[Si](C)(C)C |
68,258,782 | Cc1ccc(Nc2c(-c3nnco3)cc3[nH]cnc3c2F)c(C)c1 |
68,987,621 | C[C@H](O)[C@H]1O[C@](O)(c2cc(CO)ccc2Cc2ccc(CO)cc2)[C@H](O)[C@@H](O)[C@@H]1O |
17,125,876 | C=CCN1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccccc3OC)N2C1=S |
17,132,596 | Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccncc2)c(Cl)c1 |
118,018,730 | CC(C)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1 |
154,216,244 | CC(=O)N(CC(C)C)C1=C(C)C(C)(C)CCC1 |
15,752,115 | CN1C(C)(C)CCCC1(C)C.CN1C(C)(C)CCCC1(C)C.O=C(O)CCCCCCCCC(=O)O |
156,449,548 | CN(C)CCNC(=O)C(C)(C)c1ccc(Nc2ccc(-c3cnc4nc(F)ccn34)c3c2C(=O)NC3)nc1 |
40,440,855 | C[C@H](NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C1CC1)[C@@H]1CCCO1 |
4,204,315 | O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCCC1 |
54,259,458 | CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1 |
89,923,830 | CS(=O)(=O)c1[nH]nc2cnccc12 |
51,513,018 | CCc1nn2c(=O)cc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)nc2s1 |
92,864,112 | CC[C@H]1C(=O)N(C)CCc2cccc[n+]21 |
3,411,169 | CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)cc1Cl |
144,655,034 | C=CC1=C(C=C)CN(CC(O)CN2C(=O)COc3ccccc32)CC1 |
70,743,294 | CC[C@H]1COCCN1Cc1c(-c2cc(C)on2)nn(C)c1Cl |
75,539,070 | Cc1cccc(OCC(=O)NC2CCCNC2)c1 |
135,359,607 | COc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)ccc1NC(=O)C=Cc1ccccc1 |
132,139,830 | C=C1CC(=C)[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)O |
59,678,042 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)C3COC(=O)C32)OCO4)cc(OC)c1C |
72,706,714 | CCP(=O)(Oc1ccc([N+](=O)[O-])cc1)OC1CCC(CCl)CC1 |
58,548,372 | O=C(CCCO)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 |
40,142,798 | O=C(CCCOc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2 |
135,190,166 | C=C(C)/C=C\C1=C(CC)C(=NOCC2=C(Cl)CCC=C2N(N)C(=O)N(C)N)CC1 |
20,740,549 | COCOc1ccc2c(c1)C(=O)OC2=O |
751,871 | Oc1ccc(-c2csc(Nc3ncccn3)n2)c(O)c1 |
12,267,800 | O=C1CCCC(CCl)C1 |
56,637,203 | O=C(SCC1CS1)N(Cc1ccccc1)Cc1ccccc1 |
3,091,070 | O=C1CS/C(=N\C2CCCCC2)N1c1ccccc1 |
56,943,543 | NC(=O)CNCc1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1 |
86,797,074 | CCC(CC)c1cc(C(=O)Nc2nc(Br)ccc2O)on1 |
2,389,113 | Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(Br)s1)S2 |
119,051,949 | O=C(NCc1nccn1-c1ccccc1)c1cc(=O)c2ccccc2[nH]1 |
16,897,242 | COc1cccc(CNC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)c1 |
90,465,038 | C=CC=CC1C(=C)C(=O)OC1C |
20,161,403 | Cc1nc(C)c(C(=O)OC(C)C)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCCCO |
87,954,534 | CCOC(=O)C(C#N)=C1CCN(c2ccc(N3CC(CNC(=O)CS)OC3=O)cc2F)CC1 |
152,959,283 | COC(=O)C1(F)CC/C(=C\C(=O)OC(C)(C)C)c2ncccc21 |
141,365,480 | CCCCCCCCCCCC(CC(C)C#N)SC(=S)S |
166,743,815 | O=c1ccc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1C1CC2CCC1C2 |
66,657,490 | C=CCC1(NS(=O)(=O)c2ccccc2[N+](=O)[O-])CN(C(C)(CC)C(=O)O)C1=O |
124,584,513 | O=CC1CCC(O[C@@H]2CCCCO2)CC1 |
89,512,930 | CC(=O)Oc1ccc2cc(C(=O)OC3COC4C(OC(=O)c5ccc6cc(OC=O)ccc6c5)COC34)ccc2c1 |
129,421,561 | CC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 |
144,457,777 | Cc1c(S)cc(-c2ccc(S(=O)(=O)N3CCC3(C)C)c(C(C)(C)C)c2)n1CC1CCCCC1 |
142,671,983 | O=C(CS(=O)(=O)c1ccc(Br)cc1)c1ccccc1C(F)(F)F |
87,291,508 | CCNc1ccc(-c2nn(-c3ccccc3C)c3c2CCc2nc(NC(=S)OCC)sc2-3)cn1 |
22,574,307 | Cc1c(CO)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c12 |
67,164,856 | O=S(=O)(O)NC[C@H]1O[C@@H](n2cnc3c(NCc4ccc5c(c4)OCO5)ncnc32)[C@H](O)[C@@H]1O |
167,261,852 | N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2ccncc2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
155,126,635 | CN1c2cc(S(C)(=O)=O)cc(Br)c2OC(C)(C)C1C=O |
125,575,738 | Cc1cccc(C(=O)NCCSCc2cccc(Cl)c2)c1 |
88,279,103 | CN1C2=C(O)N(c3ccc(C(F)(F)F)cc3)NC2=c2ccccc2=C1N1CCNCC1 |
141,323,187 | CC1CC(COc2c(F)cc(-c3ccc(C4(N)CC4)nc3)cc2F)CCN1C1CC1 |
86,598,110 | CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cnc(CO)cn1 |
159,095,974 | CCOc1cc(=O)n2cc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc(F)c2n1.COCc1cc(=O)n2cc(NC(C)(C)C(=O)OC)cc(F)c2n1.[C-]#[N+]c1ccc(N=C=S)cc1C |
59,344,993 | C[C@H](O)CNc1ncnc2ccc3c(c12)CCS3(=O)=O |
7,326,549 | CCC(=O)n1nc(NCc2ccccc2Cl)nc1NCc1ccccc1Cl |
87,633,361 | CC(=O)SCC(=O)NC1CCN(Cc2ccc(Cl)c(C)c2)CC1 |
50,750,989 | CCCCNC(=O)CCc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O |
18,966,181 | COc1cc(OC)nc(SC(CO)Cc2c(Cl)cccc2Cl)n1 |
53,563,638 | Cc1ccccc1C(=O)N1CCC(c2n[nH]c(=S)n2C2CC2)CC1 |
100,214,733 | Cc1ccc(CCNC(=O)[C@@H](c2ccccc2)n2cnnn2)s1 |
153,854,939 | [O-][S+]1C=NNCC1 |
134,433,863 | C1CCCCCCCC2CCCC2CCCCSCCCCCC1 |
140,047,283 | Nc1cccc(Cc2cccnc2Cl)c1 |
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