CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
99,573,164 | CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)O[C@@H](c5ccccc5)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1 |
143,899,199 | CC1CC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.Cc1ccc(S)cc1 |
46,195,050 | COc1cc(CC(=O)O)c(-c2ccc[nH]c2=O)cc1C(C)(C)C |
15,211,979 | CCCCCCCCCCCCCCCCCC(=O)C1C(=O)CC(C)(C)CC1=O |
58,493,532 | Cc1cc(Cl)cc(N2CCN(Cn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1 |
44,553,415 | CCCc1cc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1C |
134,208,550 | CC(C(=O)O)N(Oc1ccccc1)[P+](=O)OC[C@@H]1OC[C@H](n2cnc3c(NC4CC4)ncnc32)O1 |
70,969,395 | CNc1ccc2c(c1)CCN2S(=O)(=O)NC(=O)c1ccccc1 |
142,309,541 | NCC1(O)CCN([S+]([O-])c2ccc(OC(F)F)cn2)C1 |
95,738,862 | Cc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)CCC(=O)N2C)cc1 |
89,142,114 | CCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)OC1CN1CCC2(CC1)CN(C)CCO2 |
164,807,438 | CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Oc3cc4c(cc32)B2c3ccccc3Sc3cccc(c32)S4)c(C(C)C)c1 |
140,129,326 | CC(C)(C)P(c1ccc2ccccc2n1)C(C)(C)C |
158,787,696 | CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ccncn5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5cncnc5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc4c(-c5ncncn5)c5ccccc5c(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4c3)cc21 |
144,389,383 | CC(C)(CC(C)(C)C1=CC=CCC1)Oc1ccc([N+](=O)[O-])cc1-c1ccco1 |
161,158,300 | [C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(C5CC5)nc(OCCO)c4c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3cc(F)c4nc(C5CC5)nc(OCCOC(=O)OC(C)(C)C)c4c3)C2=S)cc1C |
144,196,130 | CSNc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C)c(=O)[nH]2)cc1 |
16,191,641 | Cc1oc(-c2ccccc2Cl)nc1CN1CCCCC1c1cccnc1 |
161,241,634 | CC1(C)c2ccccc2C2(c3ccc(-c4cc5ccccc5c5ccccc45)cc3-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccc(-c4ccc(-c5ccccc5-c5ccccc5)cc4)cc3-c3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccc(-c4ccc5ccc6ccccc6c5c4)cc3-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cccc32)c2ccccc21 |
88,679,672 | Cc1cc2c(ccc[n+]2CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(=NOC(C)C)c4csc(N)n4)[C@@H]3SC2)o1 |
118,256,890 | COc1ccc(CNS(=O)(=O)c2c(CC3CNC3)ccc(-c3ccc4nc(N)[nH]c4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1 |
89,511,276 | CNc1ccc(S(C)(=O)=O)cc1F |
145,818,261 | N#Cc1ccc(C[n+]2ccn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2)cc1 |
158,578,735 | CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc5c(c4)C4(c6ccccc6Oc6c4oc4ccccc64)c4cc(-n6c7ccccc7c7ccccc76)ccc4-5)c3cc21.c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc3c(c2)C2(c4ccccc4Oc4c2oc2ccccc42)c2cc(-n4c5ccccc5c5ccccc54)ccc2-3)cc1.c1ccc2c(c1)Oc1c(oc3ccccc13)C21c2cc(-n3c4ccccc4c4ccccc43)ccc2-c2ccc(-n3c4ccccc4c4ccc5oc6ccccc6c5c... |
68,428,374 | CC(=O)N1CCN(CC(F)(F)F)C(C(=O)N2CCC(O)(c3ccccc3)C3CCCCC32)C1 |
166,107,061 | COC(=O)C(Cc1ccc2c(c1)OCO2)NC=O |
31,637,144 | O=C(C1CC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 |
69,535,219 | O=C(O)C(=Cc1cccc2ccccc12)CO |
13,800,274 | NCCNC(=O)c1ccc(Br)o1 |
157,967,508 | CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3c(C(=O)Nc4ccccc4Cl)cnn23)cc1.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CC2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)Nc3ccc(C)cc3)cnn12.COc1ccc(NC(=O)c2cnn3c(C(=O)N[C@H]4CCc5c4ccc(C(C)=O)c5C)cc(C(=O)NCc4ccc(F)c... |
165,174,913 | CCCCCCCCCCOC(CCCCC/C=C\CCCc1ccc([P+](I)(c2ccccc2)c2ccccc2)cc1)OCCCCCCCCCC |
161,124,782 | CC.CC.Cc1c(C)c(C)c(Oc2ccc(-c3cn(-c4ccccc4)c4c(=O)[nH]nc(N)c34)cc2)c(C)c1C.[CH].[W] |
21,537,906 | O=C(COc1ccc(C(F)(F)F)cc1C(F)(F)F)Nc1ncc([N+](=O)[O-])s1 |
12,087,764 | O=C(Nc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1)c1cc([N+](=O)[O-])ccc1Cl |
145,210,018 | C[C@H]1CC2(CCN(c3nc(N)c(-c4ccc(F)c(Cl)c4)c(=O)n3C)CC2)CO1 |
14,528,851 | OCC12CCCC1C2 |
67,619,715 | COC(=O)c1[nH]c2cc(Cl)ccc2c1NCCC(=O)c1cccc(F)c1 |
88,499,742 | CCC1N=CC=C2N=C(N3CCCNCC3)N=C[N+]21[O-] |
74,233,925 | CC(C)COc1ccc(NC(=O)N(C)CCCc2nccn2C)cc1 |
134,807,767 | COc1cc(F)ccc1-c1cc2c(ccn2Cc2ccncc2)c(N2CCOCC2)n1 |
70,598,052 | [Si]O[Si]O[Si]O[Si]O[Si]Cc1ccccc1 |
90,389,413 | C=C(C)c1cc(Cl)cnc1C(=O)O |
154,229,588 | O=C(Nc1ncccn1)c1sccc1[N+](=O)[O-] |
93,231,230 | CCN(CC)C(=O)[C@H](NC(=O)CC(C)C)C1CCN(C(=O)c2cccs2)CC1 |
19,901,595 | COc1ccc(N(C(=O)O)c2ccc3cccnc3c2O)cc1S(=O)(=O)O |
160,856,618 | C=C(C)c1cccc(N=C=O)c1COc1ccn(C)n1 |
167,136,310 | O=C1CCC(N2Cc3cc(C45CC6CC4C(CCN(Cc4cccc(S(=O)(=O)N7CCC(Nc8ncc9ccc(=O)n(C%10CCCC%10)c9n8)CC7)c4)C6)C5)ccc3C2=O)C(=O)N1 |
68,587,961 | BrCc1cccc2nc(Br)nn12 |
76,318,492 | CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc(-c2cccc3ccccc23)[nH]1)C(=O)NCc1ccccc1 |
53,770,002 | OCCCN1C[C@H](O)[C@@H](O)[C@@H]1CO |
164,992,477 | c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)c3cccc(-c4ccccc4)c3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)c3ccccc3-c3ccccc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4sc4c5ccc5oc6ccccc6c54)cc3)cc2)cc1.c1ccc2c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5cccc6c5sc5c6ccc... |
156,192,097 | Nc1ccc(N2C(=O)[C@H]3C[C@@H]4C(=O)N(c5ccc(N)cc5)C(=O)[C@@H]4C[C@H]3C2=O)cc1 |
58,341,296 | CC(C)(C)C(=O)C1CCC(C2CCCCC2)N1C(C)(C)C |
162,511,752 | OC(c1ccncc1)(c1cccc(C(F)(F)F)c1)C(F)(F)C(F)(F)F |
5,818,323 | COC(=O)/C(C#N)=C/c1ccsc1 |
138,613,161 | C=CC(=C)CCCCCN |
21,268,753 | CC(C(=O)O)c1cc2c(c(C(=O)c3cccs3)c1)OCC2 |
92,526,673 | CCOC(=O)[C@@H]1[C@H]2C=CCCCC[C@H]21 |
164,525,885 | CCCCC1CCC(c2ccc(-c3ncc(N=C=S)cn3)cc2)CC1C1CC(CCC)CCC1c1ccc(-c2ncc(N=C=S)cn2)cc1-c1cc(C2CCC(CC)CC2)ccc1-c1ncc(N=C=S)cn1 |
58,394,465 | CC(C)C1CCC(N2CC[C@@H](C#N)C2)CC1 |
93,123,510 | CC(C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@H]12 |
129,287,870 | CCOc1ccc(-c2cc(NC(O)c3ccc(Br)s3)c(C(=O)O)s2)cc1 |
14,300,401 | CN1CCN(c2c(F)c(Sc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 |
1,783,008 | COc1c2c(cc3c1[C@@H](Nc1cccc(Cl)c1)N(C)CC3)OCO2 |
58,952,120 | CC1=C[C@@]2(C)C(=O)NC[C@H]2[C@@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1Cl |
161,906,272 | Brc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1.Nc1ccc(Br)cc1.O=C(Cl)c1ccccc1.O=C(Nc1ccccc1Nc1ccc(Br)cc1)c1ccccc1.O=[N+]([O-])c1ccccc1Br.O=[N+]([O-])c1ccccc1Nc1ccc(Br)cc1 |
25,352,604 | Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccccc1Cl)n2Cc1ccccc1F |
547,103 | CCCCC(CC)C(=O)OCCOC |
57,957,121 | C=C(C)C(=O)OCCOC(=O)c1c[nH]c2ccccc12 |
11,857,943 | C=CCc1cc(-c2c(O)cccc2CC=C)ccc1O |
99,798,749 | COC(=O)c1ccc(Cl)c(Cn2cnc3ccccc32)c1 |
159,808,664 | COc1nc(=O)n(C2O[C@H](COC(=O)c3ccccc3)[C@H](C)[C@H]2OC(=O)c2ccccc2)cc1C |
132,035,693 | C#C/C=C(\C=C(/C)C(F)(F)F)C(=O)CCC(=O)c1cc2c(c(OC)c1OC)OCCO2 |
6,206,372 | CCN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)S/C1=N\c1cccnc1 |
68,008 | OCc1cccc(F)c1 |
140,012,444 | Cc1cc(OCc2coc(/C=C/c3ccc(Cl)cc3F)n2)ccc1CCCCn1ccnc1CO |
17,437,064 | COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cc1OC |
161,947,262 | COc1cccc(C(=O)N[C@H]2C(O)[C@@H](CO)O[C@H]2n2cnc3c(N)ccnc32)c1.Nc1ccnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1NC(=O)c1ccc(F)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1NC(=O)C(N)Cc1ccc(O)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1NC(=O)c1cccnc1 |
167,281,075 | C/C=C\c1c(C)n(C2C=C(c3cccc(-c4c(C#N)cccc4-n4c5ccccc5c5cc(C#N)ccc54)c3)C=CC2)c2ccc(C#N)cc12 |
126,575,702 | CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C([C@H](C)CCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O |
89,982,897 | COC(=O)[C@@H]1CC2(CC(O)c3c(c(C(C)C)nc4ccc(OC)cc34)O2)CN1C(=O)OC(C)(C)C |
19,923,964 | CCCCCCCCCCCCCCOc1ccc(CN(C(=O)NC)c2cccc(C[n+]3ccsc3)c2)cc1OC |
97,647,241 | CN(Cc1cccs1)C(=O)/C=C\c1ccccc1C#N |
118,170,783 | CCC1CN(Cc2cc(C(CC(=O)O)c3cc(CCCN(C)C)c(F)cc3C)ccc2C)S(O)(O)c2ccccc2O1 |
159,354,684 | CCCO[C@@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.CCCO[C@@H](Cn1c(=O)n([C@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.COCCO[C@@H](Cn1c(=O)n([C@@H]2CCN(C(=O)C(C)C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC.COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C(C)C)C2=O)c(=O)c2c(C)c(-n3nccn3)... |
97,798,799 | C[C@@H](C(=O)N1CCC[C@H](CCC(=O)O)C1)c1cc2ccccc2o1 |
168,175,479 | CC(C)(C)[S@@+]([O-])N[C@H](c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)C1CCC(F)(F)CC1 |
58,841,164 | CC(C)(C)[Si](C)(C)OC/C(=C(\COC(=O)OCCCCCCBr)c1ccc(S(C)(=O)=O)cc1)c1ccccc1 |
162,288,214 | C/C=N/CC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH]N3C)c1)S(=O)(=O)OC.C/C=N/CC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2[CH]N3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2[CH]N3C)c1)S(=O)(=O)OC.CCNCC(=O)C(CCSSC(C)(C)... |
10,039,535 | CCc1[nH]nc2cc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)ccc12 |
67,137,651 | [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(OCCCC#N)c(OCC(=O)O)c(C(C)(C)C)c1 |
44,287,028 | [H]/N=C(\N)c1ccc(CN(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCCC2)cc1 |
99,834,509 | CCO[C@H]1C[C@](O)(CNC(=O)c2c(F)cc(C#N)cc2F)C1(C)C |
165,039,138 | C.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H](O)C1.Cc1cc(F)cc(N(C(=O)OC(C)(C)C)c2cc(Cl)nc3c(C4CC4)cnn23)c1.Cc1cc(F)cc(N(C(=O)OC(C)(C)C)c2cc(NC[C@H]3CCCC[C@@H]3O)nc3c(C4CC4)cnn23)c1.Cc1cc(F)cc(Nc2cc(Cl)nc3c(C4CC4)cnn23)c1.Cc1cc(F)cc(Nc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C4CC4)cnn23)c1.Cc1cc(N)cc(F)c1.Clc1cc(Cl)n2ncc(C3CC3)c2n1 |
170,565,523 | Cc1ccc(S(=O)(=O)OCCOCC2CCCCC2)cc1 |
76,332,065 | CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](Cl)C[C@@H]1[C@@]2(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]2CC[C@]14C |
155,256,436 | CC(C)c1ccc(NC2=NS(=O)(=O)c3cccc(-c4cnn(C5CCC5)c4)c3N2)cc1 |
136,420,816 | CP(c1ccccc1)c1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O |
2,736,875 | FC(F)(F)c1cc(Cl)c2cc(Cl)ccc2n1 |
94,623,540 | Cc1ccccc1OC[C@@H](C)NC(=O)c1ccc(NS(C)(=O)=O)cc1 |
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