CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,904,738 | CC1=CCC(c2cccc3c2oc2ccccc23)=C=C1 |
90,335,725 | Cc1ccc2cc(C3=NC(C)(C)Cc4ccccc43)cnc2c1 |
18,418,967 | NCCCn1cc(-c2nc3cc4[nH]c(=O)[nH]c4cc3[nH]c2=O)c2ccc([N+](=O)[O-])cc21 |
141,093,751 | CN(N=C1C=CC=CC1NN=Cc1cc[n+](C)cc1)c1ccccc1 |
117,690,097 | COCCC(=O)N(CCc1cccc(F)c1)c1ncc(C(=O)NCCCn2ccnc2)s1 |
100,458,432 | Cc1cccc(CSCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)c1 |
146,506,916 | C=C(Oc1cc(OC)cc(OCc2nc(-c3ccc(C(=O)OC(C)(C)C)cc3)sc2C)c1C)c1cn2nc(OC)sc2n1 |
54,494,886 | CCCC[C@H]1O[C@@H]2OCCO[C@@H]2[C@H]1OCc1cc2ccc(C)cc2cc1C |
158,507,800 | C/C=C(/C)[C@H]1C[C@H]2C3=Nc4cccc(C)c4[C@@]3(O)CCN2C[C@H]1CC.O=C=O |
122,484,970 | CN1CCC(Nc2c(Cl)cnc3nc(-c4ccc(OCC(=O)Nc5cncnc5)cc4)[nH]c23)CC1 |
71,081,104 | Cc1cc(C(=O)N2N=C(c3cccnc3)CC2C2=C(O)CCC=C2)c(C)n1Cc1ccncc1 |
166,736,121 | Fc1ccc2cc1CCCCCOc1cc(CCS)cc(c1)Nc1ncc(F)c-2n1 |
89,186,690 | C/N=C/C(=N\c1ccccc1)/C(C)=N/C=C(\C)c1cccc2ccccc12 |
126,745,120 | C=C(/C=c1/cccc(OC)/c1=C/C)c1ncnc(Nc2ccc(OC(F)(F)F)cc2)c1C |
131,912,247 | CCC1CCC(C(=O)Nc2ccc(Oc3nn[nH]n3)cc2)CC1 |
23,315,094 | [H]/N=C(\N)c1ccc(CCc2ccc(C(CC(=O)OC)N3C(=O)c4ccccc4C3=O)cc2)cc1 |
170,954,309 | CCOC(=O)/C=C/c1cnc(Cl)c(F)c1NC(C)C |
13,908,472 | CCCCCCCCCCCCCCCCCCCCCCCCCOC(C)=O |
163,500,492 | c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc2c(nc1-c1cccc3c1oc1ccccc13)oc1ccccc12.c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc2c(nc1-c1cccc3c1oc1ccccc13)sc1ccccc12.c1ccc2cc3c(cc2c1)c1c2c4ccccc4c4ccccc4c2ccc1n3-c1nc2ccc3ccccc3c2nc1-c1cccc2c1oc1ccccc12 |
155,573,969 | Cc1c(CC(=O)OC(C)(C)C)ccc(F)c1C(N)=O |
125,692,982 | CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 |
159,612,050 | C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(N/N=C\c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)c(NN=Nc3nc4ccccc4s3)c2)CC1.C=CC(=O)OCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OCCCOC(=O)C=C)CC3)c(NC=Nc3nc4ccccc4s3)c2)CC1 |
161,350,139 | Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12.O=c1cc(N2CCOCC2)oc2c(-c3ccc(O)c4c3sc3ccccc34)cccc12 |
87,622,513 | CCCCCC1C[NH+]([O-])N=N1 |
89,333,296 | CCC(=O)OCc1cccc(N)c1 |
122,510,089 | Cc1ccccc1S(=O)(=O)NC(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)c1ccc2c(c1)OCO2 |
161,800,492 | CCCCCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCCCCCc1ccc(Oc2ccccc2)cc1 |
158,172,649 | c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)cc4)nc4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)c4)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-n5c6ccccc6c6c7c8ccccc8n(-c8ccccc8)c7ccc65)cc4)cc3)nc3ccccc23)cc1.c1ccc(-c2nc(-c3ccc4cc(-n5c6ccccc6c6c7c8ccccc... |
57,170,515 | CCCCN1CCN=C1CN(CCc1ccccc1)c1ccccc1 |
124,946,521 | CCCNC(=O)CCc1c(C)nc2cc([C@@H]3CCCCN3Cc3ccncc3)nn2c1C |
134,229,821 | C=CCOCC(=C)C(=O)OCC1(CC)COC1 |
153,781,906 | O=C(Nc1cccc(C=Cc2ccccc2S(=O)(=O)O)c1S(=O)(=O)O)c1ccccc1 |
160,234,204 | CNCC[C@H](Oc1cccc(-c2ccnc(NC)n2)c1)c1ccccc1.S |
88,516,267 | CN(C)C(CC[N+](C)(C)C)CC(Cl)CCl |
118,268,854 | C=Cc1cc(OCC)cc(OCCCC)c1 |
146,613,188 | NCCS(=O)(=O)CC(=O)N1C[C@@H]2CN(c3ccc(Br)cc3)C[C@@H]2C1 |
143,906,233 | CNCCC(c1ccc(F)c2ccccc12)N(N)/N=C\N |
140,666,351 | CC(=O)NC(C)Cn1c(-c2ccc(F)c(Cl)c2)nc2cc(OCCCCl)ccc21 |
6,480,726 | COC(=O)c1cc2c(s1)C(=O)C=C(Nc1ccc(F)cc1)C2=O |
160,846,640 | CNc1nc(-n2nc(C)c(/N=N/c3c(C(=O)CO)cnn3C)c2N)nc(-n2nc(C)c(/N=N/c3c(C(=O)OC)cnn3C)c2N)n1.COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(N(C)C)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N.COC(=O)c1cnn(C)c1/N=N/c1c(C)nn(-c2nc(N)nc(-n3nc(C)c(/N=N/c4c(C(=O)CO)cnn4C)c3N)n2)c1N |
126,278,231 | COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C |
68,697,419 | Cc1cc(C2CCCN2CCN(C)C(C2=CC=CCC2)C2=COC=CO2)nc(-n2ccnc2)n1 |
53,089,508 | CC(C)c1nc2ccc(C(=O)Nc3ccc(F)cc3F)cc2o1 |
122,540,409 | CCOC1CCC(COc2nn3c(C4CCOCC4)ncc3c(=O)n2C)CC1 |
138,655,763 | COc1cc(/C=C/C(F)(F)Nc2ccccc2)ccc1C |
157,282,216 | O=C(OCCl)OCc1cccc([N+](=O)[O-])c1 |
69,665,368 | Cc1ccc(CCN2CCN(C(=O)Oc3ccc(N(C)C(=O)c4ccc(N5CCOCC5)cc4)nc3)CC2)nc1 |
159,984,978 | C.C[C@@H](Oc1ccc2[nH]nc(/C=C/c3ccc(CN)nc3)c2c1)c1c(Cl)cncc1Cl |
97,294,265 | Cc1cc([C@](C)(O)C(C)C)ccc1Cl |
145,135,931 | C/C=C\C=C(/C)C(C)Cc1ccc(C)c(C)c1.CC |
152,445,715 | C[C@]12CCN[C@@H]1CN(Cc1ccccc1)CC2 |
157,617,286 | CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c7cc(-c8ccccc8)ccc7n(-c7ccc(-c8ccccc8)cc7)c6c5)ccc43)cc21.c1ccc(-c2ccc(-c3ccc4c(c3)c3ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc3n4-c3ccccc3)cc2)cc1.c1ccc(-c2ccc3c(c2)c2ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc2n3-c2ccccc2)cc1.c1ccc(-c2cccc(-c3ccc4c(c3)c3ccc(-c5ccc6c7ccccc7n(-c7ccccc... |
68,003,388 | CCCCCCCc1ccc(/C=C(\COC(C)=O)Cc2ccccc2)cc1 |
121,437,492 | Nc1nsc(C(=O)NCc2cc(F)c(F)c(F)c2)c1Cl |
117,602,215 | CCOC(=O)c1ccc(C=C2CSCC(=Cc3ccc(C(=O)OCC)cc3)C2=O)cc1 |
158,823,887 | CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(N)c(NC4CN(C)C4)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc([N+](=O)[O-])c(F)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc([N+](=O)[O-])c(NC4CN(C)C4)c3)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4nc(C)n(C5CN(C)C5)c4c... |
88,514,049 | COc1ccc(C(POS(=O)(=O)c2ccc(C)cc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 |
169,643,523 | c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3oc4ccc5c6ccccc6oc5c4c3c2)c1 |
97,521,632 | CCC1=N[C@@]2(CC[C@@H]3CN(CCOC)C[C@@H]32)C(=O)N1CC1CC1 |
8,749 | CN(C)c1ccc(N=O)cc1 |
142,563,597 | Cc1nn(C)cc1-c1ccc(NC2C[C@H]3CNC[C@H]3C2)c(F)c1F |
163,996,632 | C1=CC=C(c2c(-c3ccccc3)c3ccccc3c3ccccc23)C=CI=1 |
145,785,662 | BrC1C=CC(Br)(Cc2ccccc2)C(Br)(Br)C1(Br)Br |
147,386,176 | CCS(=O)(=O)Nc1cccc(CN2CCC(C)(CC#N)CC2)c1 |
156,311,667 | O=C(O)c1n[nH]nc1-c1ccc2c(c1)Cc1cc(-c3cn[nH]n3)ccc1-2 |
15,250,484 | CCCCCCCCCCCC(=O)OC1CC(c2ccccc2)NC(c2ccccc2)C1 |
69,386,800 | CC1(C)OCc2cc([C@@H](O)CNCCc3ccc(OCCOCc4cccc(N(C(N)=O)c5ccccc5)c4)cc3)ccc2O1 |
159,317,883 | CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Al+3].[Ba+2] |
154,293,182 | c1ccc(-c2nc(Nc3cccnn3)c3ccccc3n2)cc1 |
141,906,085 | CN1CC=C(OS)CC1 |
167,390,082 | COCCNC(=O)c1sc2nc(-c3nccn3C)nc(N[C@@H]3CC[C@H](CO)C3)c2c1C1=CC=CCC=C1 |
67,321,815 | Cc1cc(O)cc(CO)c1O |
134,540,001 | NC1CCCN(C(=O)c2ccnc(-c3cnn4ccc(-c5cccs5)nc34)c2)C1 |
19,023,009 | COC(=O)Cc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 |
144,345,937 | CC.CC.CC.CCOc1ccc(OC)cc1.CN1CCN(C=O)CC1 |
168,109,604 | c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5ccc6ccccc6c5)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)c2)cc1 |
152,733,065 | CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(-c2cnn(C)c2)ccc1N1CCCCC1 |
155,132,757 | CCCCc1nc2c(NCc3ccc(OC)cc3OC)nc3cc(C)ccc3c2n1Cc1ccc(OC)cc1OC |
44,120,618 | O=C1OCCN1CCNc1ccnc2cc(Cl)ccc12 |
59,810,806 | CCc1nn(C2CC2)c2cc(-c3ccnn3CC)ccc12 |
160,240,244 | C#CC1=C[N+](C)([C@@H]2O[C@@]3(COC)CO[C@H]2C3OP(C)(=O)O)C(=O)NC1=O.COC[C@H]1O[C@@H]([N+]2(C)C=C(C)C(=O)NC2=O)CC1OP(C)(=O)O.COC[C@]12CO[C@@H](C1OP(C)(=O)O)[C@H]([N+]1(C)C=C(C#CCO)C(=O)NC1=O)O2.COC[C@]12CO[C@@H](C1OP(C)(=O)O)[C@H]([N+]1(C)C=C(C)C(=O)NC1=O)O2 |
96,511,910 | CCCc1nc([C@@H]2CN(C(=O)[C@H]3CCCCN3CCC)CCO2)n[nH]1 |
58,734,517 | CC(C)(C)c1cc(C(C)(C)C)c(S(=O)(=O)O)c(C(C)(C)C)c1C(F)(F)F |
144,733,804 | C=C(OCC)/C(F)=C1/Oc2c(cc(COc3ccc(CCC)cc3F)c(F)c2F)CC1=C |
136,659,211 | CCON=C(NC(=O)C(F)(F)F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1 |
124,493,663 | CNc1ncccc1[C@H]1CCCN1C(=O)OCc1ccccc1 |
124,732,973 | COc1ccc(C)cc1[C@H](C)NC(=O)[C@@H]1CC=CC[C@H]1C(=O)O |
6,711,881 | C[C@@H]1C(=O)CC2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@]1(C=COC1)O2 |
160,053,784 | C.CB1OB(C)OB(C)O1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](N)Cc2cc(F)cc(F)c2)c2c1c(N)nn2C.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1c(N)nn2C.Cc1ccc(Br)c2c... |
121,319,166 | CC(C)(C)OC(=O)N1CCC(n2c(=O)ccn3ncc(-c4noc(-c5ccc(Cl)cc5)n4)c23)CC1 |
160,058,914 | Cc1c(C)c(C)c(-c2c(C)c(C)c(C#N)c(C)c2C)c(C)c1C.Cc1c(C)c(C)c(-c2c(C)c(C)c(C)c(C#N)c2C)c(C#N)c1C.Cc1c(C)c(C)c(-c2c(C)c(C)c(C)c(C#N)c2C)c(C)c1C.Cc1c(C)c(C)c(-c2c(C)c(C)c(C)c(C#N)c2C)c(C)c1C.Cc1c(C)c(C)c(-c2c(C)c(C)c(C)c(C)c2C#N)c(C#N)c1C.Cc1c(C)c(C)c(-c2c(C)c(C)c(C)c(C)c2C#N)c(C)c1C.Cc1c(C)c(C)c(-c2c(C)c(C)c(C)c(C)c2C#N)c(... |
26,598,231 | CS(=O)(=O)c1cc(F)ccc1N1CCCNCC1 |
125,683,710 | COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@@]3(Cl)C(Cl)=C(Cl)[C@@]4(Cl)C3(Cl)Cl)c(C)c2)CC1=O |
143,924,355 | CCCc1nc(-c2cccc(CO)c2)c2ncn(C3CCOCC3)c2n1 |
132,202,077 | CC(C(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)C(C)(C)n1cnc2c1c(=O)n(C)c(=O)n2C)C(C)(C)n1cnc2c1c(=O)n(C)c(=O)n2C |
59,272,984 | CC(C)(C)OC(=O)CCN(CCN)CCOCCO |
12,410,376 | O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)[nH]1 |
10,415,669 | CN(/N=C/c1cc(-c2cc3c([nH]2)CCNC3=O)ccn1)c1ccc(C(=O)N2CCOCC2)cc1 |
153,777,894 | CCSc1nc2cc3c(cc2o1)OCO3 |
159,172,028 | CC1CCC(C2CCC(C)CC2)CC1.CC1CCC(OC(=O)C2CCC(C)CC2)CC1.CC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2)CC1.CC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3F)cc2)CC1.COC(=O)C1CCC(C2CCC(C)CC2)CC1.Cc1ccc(C2CCC(C)CC2)cc1.Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1.Cc1ccc(OC(=O)C2CCC(C)CC2)cc1 |
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