CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
139,640,690 | CC(C)(C)C#C/C=C/CN(CC#CCF)Cc1cccc2ccccc12 |
156,329,762 | C/N=C(/Nc1cnc(-c2cc(F)c3nc(C)oc3c2)cc1C=O)C1(F)CCN(C2CC2)CC1 |
21,998,542 | CCOC(=O)c1ccc(C(=O)N(C)C)cc1S(=O)(=O)NC(C)(C)C |
124,681,579 | CC(C)c1cc(C(=O)N2CCO[C@H](CC(=O)O)C2)n(C)n1 |
144,429,270 | C=C(/C=C/C=C1/N(CCC2CCCCC2)c2ccc(OC(F)(F)F)cc2C1(C)C)C(C)(C)c1cc(OC(F)(F)F)ccc1NCCC1CCCCC1 |
17,987,421 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CC4CCC(C3)N4C(=O)c3cc4cnccc4nc3C)c2)cc1 |
22,178,802 | CCCCC(CC)COC(=O)c1ccccc1O.CCCCCCCCOC(=O)c1ccccc1O |
159,573,308 | CCCCCCCCCCC(O)CC[S+](C)[O-].CCCCCCCCCCC(O)C[S+](C)[O-].CCCCCCCCCCCCCC[S+](C)[O-].CCCCCCCCCCCC[S+](C)[O-] |
252,222 | NC(=O)Nc1ncn[nH]1 |
76,956,070 | CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 |
86,758,630 | CC(=NOCc1ccccc1)c1cccc(CO)c1 |
140,627,798 | O=C1c2cc(COc3ccccc3)nn2CCN1C[C@@H]1CC1(F)F |
158,574,064 | CCC[C@H]1COC(=O)C1S(=O)(=O)c1ccc(Cl)cc1.S |
141,817,323 | CCCCCCCCNCC(O)CCCCCCCN1C(=O)c2ccccc2C1O |
89,449,098 | CC(=O)C1(c2ccc(-c3ccc(-c4nonc4NC(=O)O[C@H](C)c4ccccc4)cc3)cc2)CC1 |
122,421,806 | CC[C@@](C)(O)[C@H](Nc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-])C(=O)OC |
90,111,207 | CCCCc1ccccc1P(CC)c1ccccc1 |
10,173,376 | CC(C)(CC(O)(Cc1ccnc2ccccc12)C(F)(F)F)c1ccnc2ccccc12 |
142,457,113 | CNC(CF)C(OC)c1ccc(CCl)cc1 |
70,098,779 | Nc1ccc(O)c(C(Cl)c2cc(N)ccc2O)c1 |
132,241,907 | CC(C)C(=O)OCc1ccc(NC(=O)CNC(=O)CN2C(=O)CC(C(C)C)C2=O)cc1 |
160,009,609 | Cc1ccc2c(N3CCN(C(=O)O[C@@H]4CCOC4)[C@@H](CO)C3)nc(-c3ccccc3O)nc2c1.[H][H].[H][H] |
165,035,857 | CCC(C)(C)C(=O)OCCOS(=O)(=O)NS(=O)(=O)C(F)(F)F.CCC(C)C(=O)OCCC[Si](OC)(OC)OC.CCCCCCCCCOC(=O)C(C)CC |
59,698,625 | COc1cncc(-c2ncc(-c3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)[nH]2)c1 |
153,779,432 | CCN(CC)CCCc1cc(C(=O)Nc2ccc(C#CCC(C)O)cc2)ccc1OC |
156,232,996 | CC[S+]([O-])c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)OCC3)cc1 |
67,165,919 | Cc1cc(-c2ccccc2CO)ccc1Br |
169,850,113 | CCCCCC(C(=O)Nc1cc(NC)ccc1Oc1cc(OC)ccc1NC)C(=O)OC |
1,208,440 | O=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(F)cc2)cc1 |
101,074,661 | c1ccc(Oc2ccc3c(c2)OCCC3)cc1 |
13,922,314 | CC(C)(C)c1ccc2c(c1)OCC(N)C2 |
160,254,332 | CCOc1ccc(-c2cccc(C)c2)cc1S(=O)(=O)Cc1cccc(CCCN)c1 |
158,840,605 | C=CC[C@H]1CC(C)(C)C[C@@H](O)[C@@H]1C.C=CC[C@H]1CC(C)=C[C@H](N=[N+]=[N-])[C@H]1O.C=CC[C@H]1CC(C)=C[C@H]2O[C@@H]12 |
1,732,995 | Cc1ccc(C2=C/C(=C\c3ccc(C)o3)C(=O)O2)cc1 |
155,096,964 | CC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4cccc5oc6ccccc6c45)c3)c3ccc4c(c3)oc3ccccc34)cc21 |
164,569,814 | O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(OCCNCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3)CC2)cc1 |
59,208,918 | CCCCS(=O)(=O)N1CCC(c2nc(C(=O)Nc3ccc(C)cc3-c3ccccc3)cs2)CC1 |
59,263,388 | O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C12COc1cc3c(cc12)OCC3 |
157,714,088 | CC[C@H]1O[C@@H](n2cc(C)c(=O)n(C)c2=O)C[C@H]1O.CC[C@H]1O[C@@H](n2ccc(NC)nc2=O)C[C@H]1O.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC)nc32)C[C@H]1O.CC[C@H]1O[C@@H](n2cnc3c(NC)ncnc32)C[C@H]1O |
25,215,684 | O=P(O)(O)CN(c1cccc2cncnc12)S(=O)(=O)c1cc(Cl)cc(Cl)c1 |
164,028,344 | NC1(S(N)(=O)=O)C=CC=CC1S(N)(=O)=O |
88,865,802 | CO[Si](OC)(OC)C(C)(C)O[Si](CO)(CO)CO |
18,385,545 | N#C/N=C(\N)c1nn(-c2ccc(S(N)(=O)=O)cc2)cc1-c1ccc(Cl)cc1 |
169,761,217 | Cc1ccc(OC(=O)c2cc(F)c3[nH]c(=O)n(C(C)C)c3c2)cc1OC(F)F |
146,621,039 | CCCCC(C)(CC)c1ccc(OC(F)(F)F)cc1 |
155,407,000 | C=C/C=C(\C=C(/C)c1ccc2c(c1)N=C(N)CC(C(=O)N(CCC)OCC)=C2)S(=O)(=O)N1CC(CN(C)C)C1 |
145,630,391 | CC(=O)C1CCN(C(=O)CC(c2ccc(F)cc2)c2c[nH]c3nccc(F)c23)C2CCCCC12 |
159,465,385 | C.C.CC(C)(C)[C@@H]1OC[C@]2(C=O)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C.CC(C)(C)[C@@H]1OC[C@]2(CO)N1C(=O)[C@@H]1C[C@@H](OCc3ccccc3)O[C@@]12C |
59,142,422 | CC(C)(OC(=O)NCCNC(=O)/C(=C1\C(=O)N2[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S(=O)(=O)[C@H]12)c1ccccn1)c1ccc(-c2ccccc2)cc1 |
69,881,243 | COc1ccccc1Oc1ccc([N+]2(C(=O)C3CC3)C=C(CN)C=CC2)cc1 |
158,266,595 | CC1(C)c2ccccc2-c2ccc(Nc3cccc4ccccc34)cc21.c1ccc(-c2ccc(Nc3cccc4ccccc34)cc2)cc1.c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(Nc4cccc5ccccc45)cc32)cc1.c1ccc2c(Nc3cccc4ccccc34)cccc2c1.c1ccc2cc(Nc3cccc4ccccc34)ccc2c1 |
84,599,174 | Cc1[nH]cc(C(=O)N(C)CCC2CC2)c(=O)c1Br |
1,593,094 | CCOC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)SC1=S |
68,181,640 | C=CCO[C@@H]1C[C@H](C2OC(C)(C)N(C(=O)O)C2Cc2ccccc2)N(C(=O)OC(C)(C)C)C1 |
141,808,163 | C.c1ccc(C2CCCC(c3ccccc3)NC2)cc1 |
51,483,468 | Cc1ccc(NC(=O)[C@@H](C)N2CCC(NS(C)(=O)=O)CC2)cc1S(=O)(=O)N1CCOCC1 |
125,483,532 | Cc1cc/c(=N\CCCN)n(O)c1 |
46,004,375 | Cc1cccc(Cn2c(=O)c(C(=O)NC(C)C)nn(-c3ccccc3)c2=O)c1 |
88,984,925 | FCc1ccc(Cl)nn1 |
31,773,585 | CC[C@H](NC(=O)CNc1ccc(F)c(NC(C)=O)c1)c1ccc(Cl)cc1 |
75,388,264 | Cc1ccc(CC(=O)N2CCC(c3nncn3C(C)C)CC2)o1 |
53,023,745 | CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NC1CCCCCCC1)C(=O)CO2 |
144,127,303 | C=CNc1ncnc(NC(C)c2nc3cccc(C)c3c(=O)n2-c2ccccc2)c1C |
139,389,333 | CC(C)(C)OC(=O)N1CC(CCCCNCc2ccc(S(=O)(=O)NC(=O)c3ccc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)nc3Cl)cn2)CC1(C)C |
141,587,137 | CC(C)(C)OC(=O)OC(C)(CC1CC2CC1C1C3C=CC(C3)C21)C(F)(F)F |
21,531,956 | CC(C)Cc1cc(CC#N)c(C(C)C)cc1C#N |
30,245,677 | CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1cc(Cl)c(Cl)cc1Cl |
67,129,159 | COc1ccc2nc(C)n(-c3cccc(CNc4ccc5c(c4)OC(C)[C@H]5OC(C)=O)c3C)c2c1 |
68,674,420 | Cc1cc(CC(O)C(=O)O)cc(Cl)c1OCc1ccccc1 |
141,128,667 | O=C(OC(=O)N1CCNCC1)C(c1ccccc1Br)C1(O)CCCCC1 |
97,333,494 | CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)Cc2cc(F)ccc2F)O1 |
20,911,234 | O=C(Cn1cc(S(=O)(=O)Cc2cccc(Cl)c2)c2ccccc21)Nc1cccc(F)c1 |
99,640,631 | CN1C(=O)[C@@H](CC(=O)c2ccccc2)c2ccccc21 |
137,521,672 | Cc1ncnc2c1ccn2[C@@H]1C[C@H](C(O)c2ccc(F)c(Cl)c2)[C@@H](O)[C@H]1O |
142,029,845 | [H]/N=C(\N)c1cccc(OC(C(=O)N2CCN(c3ccncc3)CC2)C(/C=C\C)=C/C=C)c1 |
88,447,547 | COc1ccc(CCCCCCCCOc2ccc(OCc3cc(N)cc(CC(=O)O)c3)nc2/C=C/CC(=O)O)cc1 |
226,771 | Cc1cc(C)c(-c2c(C)cc(C)cc2C)c(C)c1 |
32,465 | CC(C)=CCC(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O |
11,156,760 | Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)Oc1ccccc1)C2 |
5,451,853 | Cc1sc2ncn(CC(=O)N/N=C\c3cccc4ccccc34)c(=O)c2c1-c1ccccc1 |
23,063,010 | O=C(Cn1c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21)N1CCNCC1 |
125,867,009 | Cc1cc(C)cc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(N(C)C)cc2)c1 |
144,587,582 | C.CCc1ccc(N(C)OC(=O)CC2CC2)cc1.CF.O=C1C=CC23OC4CC5CCCC5C(CCC2=C1)C43 |
141,421,986 | CN([C@@H]1CCC[C@H]1NCCc1ccccc1)S(=O)(=O)c1ccccc1 |
67,520,486 | CC(=O)Oc1ccc(NC(=O)c2cc3c(n(Cc4ccc(C)cc4)c2=O)CCCCCC3)cc1 |
7,954,459 | CCn1c(C)cc(C(=O)COC(=O)c2sc(C)nc2C)c1C |
10,209,628 | C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2csc(C)n2)CC2OC2(Cl)COC[C@H](C)[C@@H]1O |
131,703,076 | O=C(CC(c1ccccc1)c1ccccc1)N1CCCN(C2CCC2)CC1 |
126,040,722 | COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1ccc(Cl)cc1 |
20,328,807 | COc1ccc(C(=O)NCC2CCCCN2C)c(OC)n1 |
158,629,175 | c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6cc(-c7cccc8c7oc7ccccc78)ccc6c6c5oc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cccc8oc9ccccc9c78)cc6)cc5c5c4oc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4nc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c5c4oc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3... |
145,442,160 | C=CCC(/C=C\C)=C\c1c(CC=C)c2cc3c(cc2n1-c1ccc(C(/C=C/C)=C/C=C\N=C(/C=C(\N=C)c2ccccc2)c2ccccc2)cc1)Sc1ccccc1S3 |
42,625,658 | COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCc2ccccc2)CC1 |
75,510,128 | COc1nc(C)nc(NC2CCN(Cc3ccccn3)CC2)c1C |
164,093,296 | CO[C@H](COC=O)C1=CCCCC1 |
124,565,879 | C[C@@H]1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@]31CO1 |
21,471,898 | CCc1c(CCN2CCC(C3=CS(=O)(=O)c4cc(F)ccc43)CC2)sc2c1CCN(C(C)=O)C2 |
161,306,205 | O=C(CO)C(O)C(O)C(O)CO.O=C(CO)C(O)[C@@H](O)[C@H](O)CO.O=C(CO)C(O)[C@@H](O)[C@H](O)CO.OCC1(O)OCC(O)C(O)C1O.OCC1OC(O)(CO)C(O)C1O |
99,937,849 | O=C(NC[C@H]1CCCN(c2ncccn2)C1)c1cn[nH]c1 |
31,241,002 | COc1ccc(CN(C)C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1 |
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