CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
3,230,114 | Fc1ccc(N2CCN(c3c4c(nc5cc(-c6ccc(Cl)cc6)nn35)CCCC4)CC2)cc1 |
14,590,468 | CC(C)c1noc(-c2ncn3c2CN=C(c2ccccc2)c2c(F)cccc2-3)n1 |
22,639,458 | C1=CON(N2NC=CO2)N1 |
57,423,381 | C[C@@](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(Cl)cc(Cl)cc1Cl)(C(=O)O)C1CCCCC1 |
21,978,065 | CCCCN(CCCC)CCOC(=O)c1ccc(O)cc1 |
88,398,495 | CCCCCCCCCCCCCCCC[C@](N)(CCC(=O)O)C(=O)O |
15,282,486 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=N/CCCC[C@H](N)C(=O)O)C(C)(C)CCC1 |
25,338,651 | C[C@@H](NC(=O)c1cnn(Cc2ccccc2)c1)c1ccc(-n2ccnc2)cc1 |
94,487,743 | COCC(=O)N[C@@H](C)c1ccc2c(c1)CCC2 |
162,390,235 | O=Cc1ccc(-c2ccc(F)[nH]2)nc1 |
143,726,791 | CNC(C)CCCCCN1C(=O)C2=CC=CC3=CC=CC(C1=O)C32 |
168,761,877 | O=C(O[C@H]1c2c(C(F)(F)F)nn(CCCC(F)(F)F)c2C(F)CC1(F)F)c1ccccc1 |
89,314,792 | Sc1cc2c3ccccc3ccc2c2ccccc12 |
135,414,048 | CCCCSc1nc(C)cc(=O)[nH]1 |
67,369,996 | COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(C(CCOC(N)=O)c2ccc(Cl)cc2)CC1 |
145,213,564 | CNc1ccc(C2CCNCC2)c(C)c1 |
129,424,283 | CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(F)cc3)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(C(F)(F)F)cc1 |
162,461,611 | CS(=O)(=O)[O-].[Br-].[Mg+2] |
28,492,476 | COC(=O)CN1C(=O)C(=O)c2c(Br)cccc21 |
59,846,951 | [C-]#[N+]c1cccc(F)c1Oc1cc([C@@H]2CNC(=O)C2)ccc1Cl |
16,853,752 | O=C(Cn1cc(OCc2ccccc2F)c(=O)cc1CO)N1CCc2ccccc21 |
46,074,420 | CCN(Cc1nn(-c2ccccc2)c2c1CN(Cc1ccc(OC)cc1)CC2)C(=O)c1c(F)cccc1F |
142,967,187 | CC(Cc1cccc(CCC(=O)NCc2cc(C(F)(F)F)ccc2F)c1)NCC(CO)c1ccc(O)c(CO)c1 |
89,223,246 | C#CC1=CCCC=C1C1NCC[C@H]1[C@H](C)CCC |
68,659,768 | CCc1ccc([Si](O)c2ccccc2)cc1 |
73,551 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 |
18,708,184 | CC(C)(C)c1nc(Sc2nnc(-c3cccs3)n2CCc2ccccc2)sc1Br |
163,278,169 | CC.CCN(C(=O)OC(C)(C)C)C(C)c1cc(-c2cc3ccnn3c(S(C)(=O)=O)n2)c(OC)cn1 |
145,744,381 | c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4oc5cc(-n6c7ccccc7c7ccccc76)ccc5c43)n2)cc1 |
140,282,914 | COc1cc(OC)c(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1 |
98,052,535 | O=C1NC(=O)C2(C[C@H]3CC[C@H](C2)N3Cc2ccccc2)N1 |
123,240,159 | C=C(C)C(=O)OCCC[SiH2]O[Si](C)(C)C[SiH2]O[Si](C)(C)C[SiH2]O[Si](C)(C)C[SiH2]O[Si](C)(C)C |
135,179,201 | O=C1Cc2ccccc2C(=O)N1C1CCCNC1O |
139,549,137 | c1ccc(-c2ccc3oc4cccc(-c5nc(-c6ccc(-c7ccccc7-c7cccc8c7sc7c(-c9ccccc9)cccc78)cc6)nc(-c6ccc7ccccc7c6)n5)c4c3c2)cc1 |
17,382,628 | COc1ccc(-c2noc(CN(C(=O)c3cccc([N+](=O)[O-])c3C)C(C)C)n2)cc1 |
70,899,535 | CCC(C)(C)c1ccncc1C(C)(C)C |
87,938,693 | C=CC(=C=O)N1CCNCC1 |
159,401,981 | O=c1ccc2cnc(Nc3ccc(-c4nn[nH]n4)cc3)cc2n1C1CCCCC1.O=c1ccc2cnc(Nc3ccc(-c4nn[nH]n4)cc3)cc2n1C1CCCCCC1 |
100,025,134 | CC[C@@H](C)[C@@H](NCc1cnc(N(C)C)nc1)C(=O)O |
156,509,164 | N#Cc1cc(NC(O)c2cnn(-c3c(Cl)cncc3Cl)c2C(F)(F)F)cnc1-n1nccn1 |
59,343,128 | CCCCCCC[C@H](CCO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N=[N+]=[N-])OC |
59,210,817 | COCCN(CCCCCOc1ccccc1/C=C/C(CCCCC(=O)O)Cc1ccc(C(=O)O)cc1)CCOC |
156,745,314 | N/C(=C\C=C(/N)N1CCCC1)c1cccc(NC(=O)c2ccc3[nH]ncc3c2)c1 |
145,606,785 | C=C(NCCc1ccccc1)N/C(=N/C)N(C)C |
165,077,451 | O=C(Cc1ccc(F)cc1)Cc1ccc(Cl)[n+]([O-])c1 |
78,132,132 | Cc1cc2nc(NC(=O)c3ccc(-c4ncc(CC(O)CO)cc4F)cc3)sc2cc1C |
89,630,855 | O=C1Cc2cc(Nc3ncc([N+](=O)[O-])c(CCc4ccc(F)cc4)n3)ccc2N1 |
144,103,943 | CN1CCCC(CC(O)C2CCC(c3ccc(O)c(C4=Nc5ccccc5CCC4)c3)CC2)CCC1 |
158,946,778 | CC(=O)N/N=C1/CCOc2ccc(F)cc21 |
121,407,371 | CCN=C=S.c1ccc(-c2ccccc2)cc1 |
144,568,920 | CCc1cc(C)c(CCCc2cc(CC)c(C)cc2C)cc1C |
5,273,123 | CON=Cc1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)c(C)c1C |
25,760,682 | CC(=O)OC[C@@H]1O[C@@H](n2c(F)c(C)c(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
117,920,502 | CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c(C(F)(F)F)c1 |
141,999,347 | O=C(/C=C/c1ccc(-c2sc(-c3ccc[nH]3)nc2-c2ccc(OCC(=O)N[C@@H](CO)C(=O)O)cc2)cc1)NCCCCc1ccccc1 |
164,618,071 | CCOC(=O)c1cnc(CCc2c[nH]c3ccccc23)nc1NCCCNC(=S)NCCC(=O)O |
141,208,607 | CC(C)(C)OC(=O)N1CC2CC(C#N)CC1C2 |
8,581,282 | CNC(=O)c1cccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 |
68,585,956 | Cc1cc(/N=C/N2CCCCC2)c(C)cc1Cc1ccc2c(c1)CCCC2 |
69,238,981 | C=C1C(=O)OC[C@H]1C(C)=O |
155,739,674 | C1CCCCC1.CC(C)C=O.Cc1ccc(-c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)cc1 |
70,667,507 | CC(=O)NNC(=O)c1ccc2c(c1)c1c(n2-c2ccc(CC3(NC(=O)OC(C)(C)C)CC3)cc2)C(=O)N(C)CC1 |
146,466,078 | C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(Cl)cc1)c1ccc(F)c2c1OC(C)(C)C2 |
159,237,231 | CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.CN(C)c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1.O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-... |
68,465,907 | CC(C)CCc1ccc2c(c1)[C@@H]1C[C@H]2OC/C=C/CCCC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN1 |
383,276 | COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(S(=O)(=O)c3ccccc3)C(=S)N/2c2ccccc2)cc1 |
110,108,286 | O=C(CCc1nc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1 |
132,217,731 | Cc1cc(F)cc(Cl)c1-c1noc(C)c1COc1ccc(C2(O)CN(c3ncc(C(=O)O)cc3F)C2)c(Cl)c1 |
135,129,608 | CCCCCCCC(CCCCCC)N1CCC(c2ccc3ccccc3c2)CC1 |
122,134,034 | O=C(Nc1ccc(-n2ccnc2)c(F)c1)c1csc([N+](=O)[O-])c1 |
58,312,556 | CC1CCc2cccc3c2N1Cc1ccc(O)c(O)c1-3 |
169,234,031 | CC.CC.CC=C(NCC(c1ccncc1)c1cc(C(C)(C)CC)c(C)c(-c2cc(O)c(F)cc2F)n1)c1cc(C)c(N)c(/C=N/C2CC2)c1.NC=O |
164,883,548 | S=C1NCC(=Cc2cccc(-c3cncc(N4CCNCC4)n3)c2)S1 |
2,709,177 | Cc1ccc(C)c(OCC(=O)N[C@H]2CCCc3ccccc32)c1 |
166,045,835 | [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)nc4)CC3)C2)cc1Cl |
122,575,391 | CCOC(=O)c1sc2c(c1C(F)(F)F)c(=O)n(CCc1ccccc1)c(=O)n2CCOC |
95,984,489 | CSCC[C@](C)(O)CNC(=O)C(=O)N[C@H](C)c1ccccc1 |
139,914,794 | C=COC(C)(C)OCCO |
5,783,245 | CCCOc1ccc(-c2c(C(=O)N/N=C\c3ccc(OC)cc3)nnn2-c2nonc2N)cc1 |
122,529,072 | Cc1ncsc1-c1ccc(C/N=C(\NC#N)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1 |
126,036,520 | CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCc4ccccc4F)c(I)c3)c2=O)=N1 |
25,192,640 | COc1cccc(CCNc2cc[nH]c(=O)c2C(=O)Nc2cccc(N3CCN(C)CC3)c2)c1 |
140,407,897 | ON=Cc1ccc(OCc2cccnc2)cc1O |
66,902,698 | c1ccc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)cc1 |
159,978,030 | Cc1ccc([C@@H](C)n2nc(OCC(F)(F)F)c3c(=O)[nH]c(C)nc32)cc1.Cc1ccc([C@H](C)n2nc(OCC(F)(F)F)c3c(=O)[nH]c(C)nc32)cc1 |
58,592,386 | C=C[C@@H]1C[C@@]12NC([C@@H]1C[C@@H](Oc3cc(OCC)nc4c(Br)c(OC)ccc34)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)OC2=O |
163,684,897 | CCCC(CC)C(=O)OCCNC(=O)n1cc(C)c(C)n1 |
66,858,012 | COc1ccc(CCNc2nccc(-c3cccc(NC(=O)CCCN4CCOCC4)c3)n2)cc1OC |
166,562,839 | C=CCN1C(=O)CC(SCC)C1=O |
124,246,981 | Cc1ccc(CN2Cc3ccnn3C[C@H](Oc3ncccn3)C2)o1 |
5,327,779 | C[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O |
5,942,007 | C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Cl)cc1 |
98,617,208 | CN1CC[C@](O)(c2ccccc2)[C@H](C2(O)CCNCC2)C1 |
123,513,025 | CCCCC[C@@H](CC[C@H]1C(=O)C[C@H]2Cc3c(O)cccc3C[C@H]21)O[Si](C)(C)C(C)(C)C |
145,263,555 | N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C1OC1O |
124,444,420 | CN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(I)c2)C(=O)N(C)C1=S |
138,645,781 | CN1CCC(CCN2CCN(C3CCC3)C2)CC1 |
139,804,433 | CCOC(=O)CC(=O)C(C(C)=O)C(=O)OCC |
69,555,215 | COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2cc(OC)c(OC)c(OCCN3CCN(C)CC3)c2)n1 |
126,339,909 | CCOc1cc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(Br)c1OCc1ccccc1 |
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