CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
70,948,976 | CC(C)OC(=O)C(C)(N)c1ccc(Nc2ncc(C(N)=O)c(NC3CCC3)n2)cc1 |
67,687,204 | COCCOc1ccc2nc(-c3ccc(C(=O)Nc4ccc5[nH]c(C)cc5c4)cc3)[nH]c2c1 |
167,188,670 | COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CN(C3CCC(C(=O)O)CC3)c3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F |
154,286,683 | CC(C)n1c(NCCCC(O)C(N)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O |
158,571,545 | CC(=O)Cc1ccc(O)cc1.CC(=O)Cc1ccc(OCCOC(C)=O)cc1.CC(=O)OCCBr.CC(=O)OCCOc1ccc(/C(=C/N(C)C)C(C)=O)cc1.COC(OC)N(C)C.Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCC(=O)O)cc1.Cc1[nH]c(=O)c(C#N)cc1-c1ccc(OCCO)cc1.N#CCC(N)=O |
164,900,268 | CS(=O)(=O)OCC1Cc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2N1 |
50,804,723 | CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1 |
92,204,360 | Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c1 |
30,863,024 | O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)Nc1ccccc1F |
46,315,335 | COc1ncc(-c2ccncc2)cc1Cl |
137,365,648 | COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(OCC(=O)OC(C)(C)C)cn2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1 |
118,033,248 | CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#CCN3CCNCC3)c2c(=O)n1-c1ccccc1 |
87,306,115 | [Sn]C1(c2ccccc2)CCCCO1 |
87,241,134 | CCc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)N(CCOC)CCC(=O)O)cc3)sc2n1 |
54,086,897 | O=C(C=CC1CCCCC1)OCC1CO1 |
19,089,394 | COC(=O)c1c(Oc2nc(OC)cc(OC)n2)cccc1C(C)=O |
141,678,650 | CCCOC(=O)[C@]1(C(=O)O)CC1C(F)F |
168,971,395 | CCOC(=O)C1CC2C/C(=C/C/C(=N/N)NN)CCC2CN1C(=O)OCc1ccccc1 |
3,770,010 | COc1ccccc1-n1cnc2c(sc3nc(N4CCOCC4)c4c(c32)CCCC4)c1=O |
140,441,203 | [H]/N=C(\NC(=O)c1ccsc1)c1ccc(N2CC(CN3CCN(CCC(=O)OCC)C(=O)C3)OC2=O)cc1 |
158,803,808 | C1=CCC=C1.O=C(NO)[C@H](O)c1ccccc1.O=C(O[C@H]1C=CC[C@H]1NO)[C@H](O)c1ccccc1.O=C([C@H](O)c1ccccc1)N1O[C@@H]2C=C[C@H]1C2 |
166,917,772 | C1=Cc2c(ccc3c4cc5ccccc5cc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6cc7ccccc7c7ccccc67)n5)cc4)c23)CC1 |
152,680,016 | O=C=NCCCc1cccc(N(CCCl)CCCl)c1 |
52,227,511 | O=C(Cn1nnc(-c2ccccc2)n1)N[C@@H]1CCCCNC1=O |
87,787,930 | CCC(O)OS(=O)(=O)OC(O)CC |
95,769,120 | C[C@H](C(=O)OCCOCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)c1cccc(C(=O)c2ccccc2)c1 |
89,112,062 | [O-][S+]1CCc2cnccc2C1 |
155,745,799 | Cc1ccc(N2CCN3CCCC3C2)cc1C1CC1 |
124,880,694 | CC(C)[C@@H](Cn1cccn1)NC[C@@H]1CCCN1CCc1ccccc1 |
94,492,557 | NC(=O)C1CCN(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)CC1 |
69,998,598 | CCc1cc(C#Cc2ccc3c(c2)C(c2ccc(O[Si](C)(C)CC(C)C)cc2)=CCC3(C)C)ccc1C(=O)O |
18,772,950 | Cc1cc(/C=N/NC(=O)CN2CCOCC2)c(C)n1-c1ccc(C(=O)O)cc1 |
87,153,332 | CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](c3c[nH]c(=O)[nH]c3=O)[C@@H](OS(C)(=O)=O)C2O[Si](C(C)C)(C(C)C)O1 |
145,248,369 | C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cccs5)nccc4[nH]3)c2c1)CN1CCCC1 |
45,505,624 | Cc1noc(CNC(=O)CN2C(=O)c3ccccc3C2=O)n1 |
50,901,657 | CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1 |
137,310,155 | COc1ccc(Cc2nc(-c3cnn([C@H](C)c4ccc(C(F)(F)F)cc4)c3)cc(=O)[nH]2)cc1OC |
140,655,587 | CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](F)[C@H](OCc3ccccc3)[C@@H](C(C)O)O[C@@H]2S1 |
126,557,955 | C=CN1CCN(C(=S)N/C=C2/COC(/C=C\C)=C2C)CC1 |
158,364,242 | C=C1CCCC2CNC12.C=C1CCCC2CNCC12.C=C1CCCC2NCC12.C=C1CCCC2NCCC12 |
148,666,002 | CO[C@H]1COc2c(C)cnn2C1 |
142,429,576 | CCc1[nH]c(C(=O)NC2CCN(c3nnc([C@H](C)CO)s3)CC2O)nc1Cl |
118,284,368 | CC(C)(C)OC(=O)NC1CN(CCOc2ccc(N3CC=C(Oc4ccc(C5CC5)cc4)C3=O)cc2C2CC2)C1 |
141,174,620 | CC(Oc1ccc(Cl)cc1)C(=O)OC(c1ccccc1)P(=O)(O)O |
70,631,888 | CCN(c1cccc(Cl)c1)C(C)OC(=O)Oc1ccc(Cc2ccccc2)cc1 |
126,698,625 | CCCCc1cc2c(c(COCCOCCOC)c1)OCC2 |
90,080,291 | COc1ccc(C2(O)C(=O)Nc3ccc(OC)cc32)cc1 |
140,118,228 | Cc1ccc(Cl)c(Oc2ccnc(Cl)c2C#N)c1 |
59,345,162 | c1cc(-c2ncc([C@@H]3CCCN3)[nH]2)ccc1-c1ccc(-c2cnc([C@@H]3CCCN3)o2)cc1 |
167,176,932 | c1ccc(N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)cc1 |
159,178,443 | CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CCC[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]3(C)C[C@H]3CCCCC(F)(F)c3nc4ccccc4nc3O2)[C@@H]1C=O.COc1ccc2nc3c(nc2c1)O... |
126,961,584 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)OCC(C)C)CC2)n1 |
132,067,664 | NC1C=CCC(C2CCNCC2)C1 |
67,498,501 | CC(=O)N(Cc1ccccc1)C1c2ccccc2N=C(N(C)CCCCCN)N1c1ccc(-c2ccccc2)cc1 |
154,086,449 | [H]/N=C(\O)N(C)N |
22,776,569 | N#Cc1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 |
129,133,468 | CCc1ccc(N(c2cccc(-c3cccc(-c4ccccc4C(C)C)c3)c2O)c2cc(C(C)C)c3ccc4c(N(c5ccc(CC)cc5)c5cccc6c5oc5c(-c7ccccc7C(C)C)cccc56)cc(C(C)C)c5ccc2c3c54)cc1 |
38,479,657 | O=C(c1c[nH]c(=S)n1-c1ccc(F)cc1)N1CCC([C@H](O)c2ccccc2)CC1 |
10,654,531 | CN(C)c1ccnc2c1C=CC2 |
69,196,725 | CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4NC(=O)Nc4ccc(C(F)(F)F)cc4)C3CC[C@@H]12 |
156,528,296 | NCOCCOCCOCCn1cc(CNc2cccc(-c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4)c2)nn1 |
21,255,036 | CCc1nn2c(Cl)c3c(nc2c1S(=O)(=O)c1ccccc1)CCC3 |
144,372,247 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(CSC)CN3[S+](C)[O-] |
27,452,763 | COc1ccccc1C1(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)CCOCC1 |
64,542,711 | CCNC(C)c1csc(N(C)C)n1 |
326,654 | COc1ccc2c3c([nH]c2c1)CCCC3 |
134,419,745 | Cc1cnc(CCC23CCC(C)(CC2)CC3)cn1 |
71,230,851 | Cc1c(NC(=O)c2ccc(C(C)(O)C(F)(F)F)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12 |
124,020,357 | C=C1CCC2CCC(C)CC12 |
90,413,624 | C=CCN(CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(=O)OC(C)(C)C |
155,323,244 | Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)ccc1n2-c1ccccc1 |
134,346,130 | CN1C(=O)C(N2NC(C(N)=O)=N[C@@H]2Cc2ccccc2)COc2ccccc21 |
21,956,874 | Cc1cc(C(=O)N2CCCC2c2nnc(-c3ccccc3)o2)no1 |
97,594,283 | O=C(N1C[C@@H]2CCCC[C@H]2C1)C1(c2cccc(F)c2)CCOCC1 |
18,657,492 | CCCCCOc1ccc(C2CCC(C#C/C=C/C3CCC(CC)CC3)CC2)cc1 |
165,359,607 | O=[Sb](=O)[O-].O=[Sb](=O)[O-].[Na+].[Na+] |
87,326,786 | O=C(CCF)NCC(F)F |
125,700,861 | O=C(COC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](Cl)[C@@H](Cl)C[C@H]3C2=O)c1)Nc1ccc(Br)cc1Cl |
153,602,422 | CC.CC.C[C@H](N)c1ccc2nc[nH]c2c1 |
97,849,564 | O[C@H](CN1CCC(c2cn[nH]c2)CC1)c1ccc(F)cc1F |
136,210,995 | [C-]#[N+]c1c(-n2nc(C)c(/N=N/c3nc(C)ns3)c2N)nc(-n2nc(C)c(/N=N/c3nc(C)ns3)c2N)c(C#N)c1C |
69,351,278 | CN1CCN(c2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)CC1 |
134,194,416 | c1ccc(-c2cccc(-n3c4cc(-n5c6ccccc6c6ccccc65)ccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)c2)cc1 |
164,982,433 | C#CC(=O)NC1(C)C2CC(c3ccc(-c4cc(OCC)cn5ncc(C#N)c45)cn3)CC1C2.C#CCOC(=O)N1CCN(c2ccc(-c3cc(OCC)cn4ncc(C#N)c34)cn2)CC1.C#CCOC(=O)NC1CCN(c2ccc(-c3cc(OCC)cn4ncc(C#N)c34)cn2)CC1.C#Cc1ccc(CNC2CCN(c3ccc(-c4cc(OCC)cn5ncc(C#N)c45)cn3)CC2)cc1.CCOc1cc(-c2ccc(N3CCC(NCC#CCOC)CC3)nc2)c2c(C#N)cnn2c1 |
141,783,019 | C=C/C(=C\C=C\OC(=O)CCCCC1SCC2C1NC(=O)N2C(=O)OCC1CC(OC)C(O)CC1[N+](=O)[O-])N=O |
159,243,315 | C.C=C1NC(=O)C=CN1[C@@H]1O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]1(O)CF.C=C=C[C@]1(F)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C=C=C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.C=C[C@]1(O)[C@H](N2C=CC(=O)NC2=C)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[... |
44,596,088 | CCN(CC)C(=O)c1nc(-c2ccc(-c3nn(-c4ccc(F)cc4)cc3Sc3ccc(Cl)cc3)cc2)no1 |
164,967,652 | CC(C)c1ccc(N2CC(O)C2)cc1.CC(C)c1ccc(N2CC3(CCN3C)C2)cc1.CC(C)c1ccc(N2CC3(CN(C)C3)C2)cc1.CC(C)c1ccc(N2CC3(COC3)C2)cc1.CC(C)c1ccc(N2CC3CC2CO3)cc1.CC(C)c1ccc(N2CC3CCC(C2)N3C)cc1.CC(C)c1ccc(N2CC3CCC(C2)O3)cc1.CC(C)c1ccc(N2CC3CCC(C2)O3)cc1.CC(C)c1ccc(N2CC3CCC2CN3C)cc1.CC(C)c1ccc(N2CC3CCC2CO3)cc1.CC(C)c1ccc(N2CCC3(CC2)CN(C)C3... |
117,971,443 | C/C(=C1/SC(=S)N(CC(=O)O)C1=O)c1ccc2c(c1)C1CCCC1N2c1ccc(C=C(c2ccccc2)c2ccccc2)cc1 |
165,404,210 | CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ccnc(N)c45)cn3)cc2C(F)(F)F)CC1 |
129,224,310 | Cc1cccc(Cn2cnc(N)c2)c1 |
71,705,845 | O=C(NCCc1ccncc1)c1ccc2c(c1)OCCCO2 |
118,168,755 | CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCC(CC(CCCCCCCC)CCCCCCCC)OC(=O)OCCCN(C)C |
118,313,403 | COCCCn1cc(C(C)C)c2cnc(C(C)NC3CC3)nc21 |
158,478,449 | BrCc1ccccc1.CC(=O)OC(C)=O.CC(=O)OC(C)=O.CC(=O)OCc1ncc(C(C)=O)c(OC(C)=O)c1OCc1ccccc1.CC(=O)Oc1c(C(C)=O)c[n+](O)c(C)c1OCc1ccccc1.CC(=O)Oc1c(C(C)=O)cnc(C)c1OCc1ccccc1.CC(=O)c1c[nH]c(C)c(OCc2ccccc2)c1=O.Cc1[nH]cc(Br)c(=O)c1OCc1ccccc1.Cc1[nH]ccc(=O)c1OCc1ccccc1.Cc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.NCc1ccc(F)cc1F.O=C(O)c1c... |
71,073,523 | Cn1cnc2oc(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)c2c1=O |
98,511,858 | COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(O)cc2)cc1 |
90,274,121 | C=C/C=C\C(=C)/C(C=C)=C\SC |
11,675,779 | COC(=O)c1cccc(NC(=O)N2CCN(Cc3cnc4ccccc4c3)CC2)c1 |
6,547,022 | COC(=O)C1([C@@H](O)C(=O)c2ccc(C)cc2C)CCCCC1 |
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