CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
90,251,150 | CC(C)(C)C(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12 |
117,922,559 | CC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(C(C)(C)C)c(Cl)c4)n3)cc2)CC1 |
58,160,531 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OS(=O)(=O)c3ccc(C)cc3)CC2(C)C)C(C)(C)CC(C)C1 |
72,920,153 | C[C@@H]1CN(C2CCCCC2)CC[C@@]1(O)C1CCOCC1 |
178,341 | COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
129,858,556 | CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3c1cc1c(=O)n3OC(=O)/C=C\C(=O)O1)C2 |
125,900,542 | C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1Br |
124,769,818 | COc1ccc(C(=O)Nc2cc(C(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 |
16,452,408 | Cc1ccc(-n2ccc(=O)c(C(=O)Nc3ccc(F)cc3)n2)cc1 |
161,029,695 | COc1nc(I)cc(N2CCO[C@H](CO)C2)n1.S |
143,509,147 | O=C1Cc2cc(-c3cnc(NCCCc4c[nH]c5ccccc45)s3)ccc2N1 |
121,204,232 | O=C(O)CN1CCc2ccc(CO)cc21 |
139,955,630 | CCCCCCCN(CCCC)CCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCN(CCCC)CCCCCCC)cc2)cc1 |
117,700,746 | CNCCC(=O)O.NCCS(=O)(=O)O |
28,104,085 | CC1CCC(Nc2ccccc2Br)CC1 |
15,462,586 | Cc1ccccc1-c1nc2c3ccccc3cc(C)n2c1N |
160,938,158 | CC1=CCc2ncc(-c3ccc4c(=O)[nH]nc(CN)c4c3)cc21 |
156,351,148 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]1CN1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
118,486,097 | CCOC(=O)C(N(N)C(=O)OCc1ccccc1)C1(C)CCCCC1 |
87,739,784 | Nc1ccc(S[N+](=O)[O-])[nH]1 |
95,127,163 | Cc1ccn2c3c(nc2c1)CNC(=O)C[C@@H]3c1ccc(C(=O)O)s1 |
14,069,470 | Cc1cn([C@H]2C[C@@H]3OC[C@H]3O2)c(=O)[nH]c1=O |
44,317,121 | C[C@H]1C[C@H](c2cc3ccc(F)cc3s2)CCN1C[C@H](O)COc1cccc2[nH]ccc12 |
88,967,767 | O=Nc1ccc(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCNC(c3ccccc3)(c3ccccc3)c3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)cc1 |
73,671,037 | O=C(O)c1ccnc(CN[C@@H]2CCN(CCCc3ccccc3)C2)c1 |
89,492,562 | COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3cccc(C(=O)O)c3)[nH]2)cc1C |
118,121,543 | N#CC(C#N)=C1C=CC(=S)C(c2c(F)c(F)c(C#N)c(F)c2F)=C1 |
155,241,904 | C=COC(=O)CCCCCOc1ccc(C(=O)Sc2ccc(-c3ccc(OCCOC(=O)C=C)cc3)cc2)cc1 |
158,671,930 | C.CCOC(=O)CSC.COc1cc(F)c2[nH]c(Br)c(C=O)c2c1.COc1cc(F)c2c(c1)C(SC)C(=O)N2.COc1cc(F)c2c(c1)CC(=O)N2.COc1ccc(N)c(F)c1.[Cu].[Zn] |
143,837,168 | C=COC1CC2C3CC(O)C(C3)C2C1.CC.CC |
144,185,224 | C[C@H]1CCCN(CC[C@H](O)NCC(C)(F)F)C1 |
170,034,722 | c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5c6c(cccc46)-c4cc(-c6cccc7c6sc6ccccc67)ccc4O5)cc32)cc1 |
135,777,981 | [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)CN1[C@H](C)CC |
22,492,039 | C=C(C)COC(=O)C(C)NC(=O)Cc1cccc(Cl)c1 |
88,462,832 | CS(C)(=O)(O)OCCO |
164,735,893 | CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCN1CCCC1)C(C)C |
125,440,613 | CC(C)Oc1ccc(Cl)cc1CNC(=O)[C@H]1C=CCN1 |
165,157,605 | CC(C)c1cccc(C#CC(C)(C)O)c1 |
134,319,408 | COC(=O)N[C@H](C(=O)N1C2CCC(CC2)C1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6C#CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C |
66,727,243 | COC(=O)C1=C(O)CCN(C(C2=CC=CCC2)C2=COC=CO2)C1 |
1,846,355 | CC(C)Cc1nc2oc3c(NCCN(C)C)ncnc3c2c2c1COC(C)(C)C2 |
170,622,728 | CC(C)(F)c1cc(C(F)(F)C(F)(F)F)c2ccc3nc(-c4nnco4)cn3c2n1 |
124,082,377 | C=C/C(C)=C\N=C(C)C |
145,141,602 | [H]/N=C(/Cn1cnc2sc3c(c2c1=O)CCC3)n1cccc(Cl)/c1=N\[H] |
122,619,847 | NC1CC(c2ccccc2OC(F)F)n2c1nc1cc(F)c(Br)cc12 |
135,972,436 | N#Cc1ccccc1/C(O)=C/c1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl |
139,976,520 | CC(=NNc1cc(NN=C(C)c2ccncc2)nc(Nc2ccc(Cl)cc2F)n1)c1ccncc1 |
49,865,715 | C[C@H](NCCc1nc(C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12)C(=O)OCc1ccccc1 |
165,352,628 | CC(=O)c1cccc2c1OC(CCl)CO2 |
18,565,314 | CCOc1ccccc1C(=O)n1nc(C)c(S(=O)(=O)N2CCCC2)c1C |
160,934,671 | C.COc1c(O)c(CN2CCCCC2)c2occ(-c3ccc(O)cc3)c(=O)c2c1O.COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O |
117,897,178 | O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(-c2cccc(F)c2)nc1 |
154,629,798 | Oc1ccc2cc(C3(c4ccc5cc(O)ccc5c4)c4c(cccc4-c4csc5ccccc45)-c4cccc(-c5csc6ccccc56)c43)ccc2c1 |
140,034,271 | COCCOCOc1c(P(c2cccc(C(C)(C)C)c2O)c2cc(C)cc(C(C)(C)C)c2OCOCCOC)cc(C)cc1C(C)(C)C |
161,476,321 | CNCP(=O)(OCC1CN(C(=O)CCCC(C)=O)CC(C)O1)N1CC(C)OC(COP(=O)(N(C)C)N2CC(C)OC(COP(=O)(N(C)C)N3CCN(C(=O)OCCOCCOCCO)CC3)C2)C1.CNCP(=O)(OCC1CN(C)CC(C)O1)N1CC(C)OC(COP(C)(=O)N(C)C)C1.[H]/N=C(\N)NCCCC(CC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CC)CCCN/C(N)=N/[H])C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccc(O)cc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)CC(CCCN... |
19,819,035 | CCCCN(CCCC)c1ccc(C2(c3cc(Nc4ccccc4)ccc3OC)OC(=O)c3ccccc32)c(O)c1 |
89,158,676 | C#CCOCCN(OC(=O)C(F)(F)F)C(=O)OC(Cc1ccc(N=C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 |
156,030,803 | Cc1cc(C(C)C)ccc1-n1cc(C(C)C)c(C)n1 |
125,728,518 | C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1ccc(Br)o1 |
160,222,494 | C.C.C.CC(=O)NC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5cc(C6=CN=C([C@@H]7CCCN7C(=O)OC(C)(C)C)C6)ccc5c4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](CN)CN6C(=O)OC(C)(C)C)[nH]5)cc4)ccc3c2)C1.COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc(-c5cnc([C@@H]6C[C@H](CNC(C)=O... |
88,737,391 | CCOC(=O)C1OC1/C(=N/CC1CC1)OCC |
53,065,327 | Cc1nc2cc(-c3noc(-c4ccc(C#N)cc4)n3)ccc2n(C2CCCC2)c1=O |
86,145,291 | COc1ccccc1C=NOC(=O)c1ccccc1 |
17,016,778 | CC(C)OCCCNc1nc(Nc2ccc3c(c2)OCO3)c2cnn(-c3ccccc3)c2n1 |
170,714,069 | COC(=O)C1(N(C(=O)C(F)(F)F)c2cccc(Cl)c2)CCC2(CC1)c1cc(-c3cc(OCc4ccnc(-c5ccccc5OC)n4)ccc3C)c(Cl)cc1CC2C[C@@H](C)COc1ccnc2c1CCCC2 |
4,404,104 | [O-][n+]1c2c(n(O)c1-c1ccc(C(F)(F)F)cc1)-c1cccc3cccc-2c13 |
143,813,104 | C=N/C=C(\C=N/CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CN[C@H](CC)C1)c1cnn(C)c1 |
160,879,125 | O=C(O)C1(C(F)(F)F)COc2ccccc2C1 |
153,692,828 | CC=CC1=CC(C)=C(N)CC1(N)C(C)CC(C)C |
124,159,275 | CCN1CCc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1 |
129,230,010 | C/C=C\C=C1C(=N/C)/C=CN/1Cc1ccc(C2=NCCN2)cc1 |
122,196,458 | O=C(Nc1cccc2ccccc12)c1ccc2c(C(=O)O)ccc(O)c2n1 |
121,244,476 | CC(C)C1CC(O)CC(C(C)C)N1C |
66,604,506 | CCCC(C)(C(=O)O)c1c(C)nc2sc3c(c2c1-c1ccco1)CCC3 |
156,828,446 | CC(O)OC(C)OC(O)Cn1c(O)c(/N=N/C(=S)Nc2ccccc2)c2cc(OC(F)(F)F)ccc21 |
155,334,971 | CC1(C)c2ccccc2-c2cccc(-c3c4cccc(-c5cccc6c5ccc5oc7ccccc7c56)c4cc4c(-c5cccc6c5ccc5oc7ccccc7c56)cccc34)c21 |
16,055 | CS(=O)(=O)OCC=CCOS(C)(=O)=O |
170,051,517 | COc1cc2nn(C3CCN(CCOC4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2cc1NC(=O)c1cccc(C)n1 |
88,788,491 | CC(C)(C)OOC(=O)c1ccccc1.Cc1ccccc1C(C)(C)N |
142,625,088 | O=C(O)c1c(F)n(-c2ccc(F)cc2F)c2c(c1=O)CCCC2 |
57,944,169 | O=C(CCS)OCC(F)(F)C(F)(F)C(F)(F)C(F)F |
68,719,942 | CC(=O)NCC(O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O |
159,583,698 | CC(C)(C)CCC1CN(CC2CCN(C(C)(C)C)CC2)C1.CC(C)(C)CN1CCC(F)(CN2CCN(C(C)(C)C)CC2)CC1.CC(C)(C)CN1CCN(CC2CC3(CCN(CC(C)(C)C)C3)C2)CC1.CC(C)(C)N1CCN(CCCC2CCN(C(C)(C)C)C2)CC1.CC(C)(C)OCCN1CC(CC2CCN(C(C)(C)C)CC2)C1.CC(C)(C)OCCNc1ccc(C(C)(C)C)cc1.CC(C)(C)c1cnn(C2CN(CC3CCN(C(C)(C)C)C3)C2)c1.CC(C)(C)c1cnn(CCC2CCN(C(C)(C)C)CC2)c1.CC(... |
125,987,918 | CCOC(=O)N[C@@H](CC(=O)N/N=C\c1cc(I)c(OC)c(OC)c1)c1ccccc1 |
168,863,540 | O=C(Cc1cc(OC2CCC2)ccn1)Nc1ccc(C#CCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1 |
97,217,742 | COc1ccc(C(=O)N[C@@H](C(=O)N2CCC[C@H](c3cc(C(N)=O)n[nH]3)C2)C(C)C)cc1 |
143,202,739 | CC1CC=Cc2c(CCNc3ccc(Nc4ccnc(COCCCc5ccccc5)c4)cc3)c[nH]c21 |
96,503,086 | Cc1ccc(NC(=O)N(C)[C@H]2CCN(C3CC3)C2)cc1Cl |
13,143,929 | Cc1ccc(NC(=O)Oc2ccccc2C#N)cc1 |
146,513,450 | c1ccc(-c2cc(-c3nc4ccccc4n3-c3ccccc3)c3oc4c(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7ccccc76)n5)cccc4c3c2)cc1 |
97,547,932 | COc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC |
91,591,858 | COC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(Br)c1C |
68,899,708 | COc1cc(OC)c(C(C)C)cc1-c1ccc(F)cc1OC(C)C |
135,245,579 | c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5c4c4ccccc4c4ccccc54)ccc4ccccc34)n2)cc1 |
2,746,571 | FC(F)(F)c1ccc(-c2n[nH]c(=S)o2)nc1 |
71,332,504 | O=C(C=Cc1ccccc1)C1=CCCCC1 |
44,193,743 | CC1=C(C)C(=O)C(c2ccc(C(F)(F)F)cc2)=C(CCC(C)(C)O)C1=O |
26,472,241 | CN1CCCN(c2ccc(S(=O)(=O)Nc3ccccc3OC(F)F)cc2[N+](=O)[O-])CC1 |
129,369,475 | NC(=O)c1cccc(CNC(=O)N2CCO[C@H](c3ccc(F)c(Cl)c3)C2)c1 |
18,616,421 | COc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CC5(O)CCCNC5)cc34)cc2C)cc1 |
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