CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,371,244 | CO[Si](CC(CSSSSCC(C[Si](OC)(OC)OC)c1nc2ccccc2s1)c1nc2ccccc2s1)(OC)OC |
71,885,597 | O=C(Nc1ccc(N2CCCCCC2)cc1)c1cccnc1SC(F)(F)F |
21,696,567 | O=c1[nH]n(-c2ccc(Cl)cc2)cc1P(=O)(O)O |
100,192,112 | CC[C@@H](NC(=O)[C@@H](C)Oc1ccccc1C(C)C)c1ccc2c(c1)CCCC2 |
40,140,560 | O=C(CCc1ccco1)Nc1ccc(NC(=O)Nc2ccccc2)cc1 |
158,294,018 | Cc1cc2c(cc1Cl)Oc1ccc(-c3ccnc(N4CCNCC4)c3)cc1C(=O)N2 |
73,254,124 | CCc1noc(-c2ccc(NC(=O)c3ccc(OCC(C)C)cc3)cc2)n1 |
68,788,595 | OB(O)c1cc(C2CCCC2)cc(C2CCCC2)c1 |
170,000,685 | CC/C=C/c1cnc(N)c(N2CCC(C=O)CC2)n1 |
157,295,128 | CC[C@@H](CCc1ccc(Cl)cn1)N(C)C(=O)c1cc(N(C)C)ccc1-n1nccn1 |
168,385,316 | CCC(COc1ccnc(-c2nc3c(c(N(C)CC(=O)CC(C)(C)C)n2)CCC3)c1)OC1CCCCO1.CCC(O)COc1ccnc(-c2nc3c(c(N(C)CC(=O)CC(C)(C)C)n2)CCC3)c1 |
142,253,773 | CC.CC(=O)N1CC(CO)Oc2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc21 |
67,231,269 | COc1ccc(C(=O)N=c2c(Cl)cn(O)cc2Cl)nc1 |
17,636,344 | O=C(NCc1ccccn1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 |
10,612,285 | OCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 |
2,277,727 | [H]/N=C1C(=C/c2cccc(OCCOc3cccc(OC)c3)c2)/C(=O)N=C2SC(c3ccccc3)=NN2/1 |
59,713,745 | CN(CCc1ccccc1)C(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O |
168,876,342 | CCOC(=O)NC1CCC2(CC1)CC(C[C@H]1O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4F)nn3)[C@H]1OC)=NO2 |
11,797,651 | Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)s2)C2CCCCCC2)c(C)c1 |
126,004,942 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 |
167,565,526 | CC(C)=CC(CC(C)(C)c1ccc(C(C)(F)F)cc1)N1CCN(C2CC(C)OC(C)C2)CC1.CC(C)=CC(CC(C)(C)c1ccc(C(F)(F)F)cc1)N1CCC(O)CC1.CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCC2(CCCCC2)CC1.COC1CCN(C(C=C(C)C)CC(C)(C)c2ccc(C(F)(F)F)cc2)CC1 |
88,041,992 | O=C(O)CCN1C(=O)C(=Cc2occc2-c2ccc(Br)cc2)SC1=S |
141,007,798 | CC1(C(=O)NCC#N)COCOC1 |
144,220,985 | CCc1cc(C)cc(N)c1O.[H]/N=C1\C=CC=C\C1=N/[H] |
54,189,668 | CC(C)(C)OC(=O)N(CCCO)c1ccccn1 |
97,392,878 | CC(=O)N1CCC2(C1)CN(c1cccc(C)n1)C2 |
44,663,331 | CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1)C(=O)NCC(N)=O |
118,180,408 | CC(I)c1oc(=O)c2ccccc2c1-c1ccccc1 |
136,463,675 | CNC(=O)c1cccc(/N=C/C(C(C)=O)=C(\C)O)c1Cl |
153,841,670 | CCOC(COC(=O)Cl)(OCC)OCC |
136,007,972 | CCOC(=O)c1cc(C)c2nc(-c3c(N[C@H](CO)Cc4ccccc4Cl)cc[nH]c3=O)[nH]c2c1 |
19,849,187 | O=C(O)C(Cc1ccccc1O)Cc1ccccc1O |
26,123,512 | Cn1nnnc1-c1cccc(NC(=O)c2cc(=O)[nH]c3ccccc23)c1 |
16,385,737 | O=C(COC(=O)c1cccnc1Sc1ccccc1)c1ccc[nH]1 |
95,773,386 | O=C1NC(=O)[C@]2(CCN(C(=O)C[C@H]3CCc4ccccc43)C2)N1 |
54,001,126 | CCCCCCC1CCCC(C(=O)c2n[nH]c(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n2)C1 |
58,441,453 | C/C=C/C(=O)CCCC(=O)N1CC=C(c2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 |
87,319,122 | Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O)OC(=O)CC(C)(C)COP(=O)(OCc1ccccc1)OCc1ccccc1 |
69,538,979 | C[C@@H](NC(=O)COc1ccc(C2C(SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O |
126,213,709 | COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3OC)c(=O)c2C#N)cc1 |
154,512,308 | CCOCCOC(=O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)N(C)C2CCC2)c2ccc(C)cc2n1)C(=O)N1CCN(C(=O)O)CC1 |
163,978,203 | CC(=O)O[C@]1(C)CC[C@@H](O)CC(=O)O[C@H](C)[C@@H](C)/C=C/[C@@H]1OC(=O)N1CCN(C(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCCCCN3C(=O)CCC3=O)c2)CC1 |
95,127,556 | C/C(=C\c1cc(Cl)ccc1O)CN1CCN(C)[C@@H](C)C1 |
14,329,976 | CCCc1c(OCCCOc2c(C(C)=O)ccc(OCCCCCC(=O)OC)c2CCC)ccc(C(C)=O)c1O |
95,210,079 | Cc1oc(C(C)C)cc1C(=O)NCC[C@@H]1CN(C)CCO1 |
19,060,431 | O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)Nc1cccc(C(F)(F)F)c1 |
125,722,494 | COc1ccc(CCNC(=O)c2ccc(CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)cc2)cc1OC |
159,834,889 | CCn1cc(-c2[nH]c3ccc(C4CCC(CC5CCOCC5)CC4)nc3c2C(C)C)c2cccnc21 |
1,365,482 | COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 |
69,166,434 | CCCCN(CCC)c1cnc(CCC)[nH]1 |
28,572,065 | COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)c1 |
286,211 | Cc1ccc(S(=O)(=O)NC(=O)c2c3ccccc3cc3ccccc23)cc1 |
41,621,384 | COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)c1ccccc1C(F)(F)F)CC2 |
70,011,943 | CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCCCC(C)(NC(=O)OCc1ccccc1)C(=O)O)CC2 |
167,665,431 | Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCN2CCN(Cc3ccc(-c4cn(C5CCC(O)CC5)c5nc(NCCC(F)(F)F)ncc45)cc3)CC2)c1 |
59,463,237 | Cc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3ccccc3O)C2)c1 |
134,463,439 | CCC(=O)c1cc(OC[C@H]2CCOC2)cc(-c2ncc(C(C)C)s2)c1 |
117,755,403 | C=C1CCC(C)=C1I |
153,550,785 | CCC1=C(CC)CN(C(=O)[C@@H]2CCCN2C(=O)c2cccc(OC)c2)C1.Cc1ccc2occc2c1 |
139,580,173 | COc1cnc2c(-c3nc4c(F)cc5c(c4s3)OC(COC(=O)Nc3ccccc3)CO5)cc(C)cc2n1 |
73,416,420 | CCCCCCC(=O)OC[C@@H](C)O |
148,248,759 | CNC(=O)/C(=N\OC)c1ccccc1COc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1 |
164,997,297 | C.COc1ccc(S(=O)(=O)Cl)cc1.COc1ccc(S(=O)(=O)NCC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)cc1.COc1ccc(S(=O)(=O)NN)cc1.Cn1cnc(-c2cc(Cl)c(F)c(C(=O)O)c2)c1 |
145,632,131 | [B]c1c(F)ccc2nc(C)c(NC(C)(C)C)nc12 |
71,514,558 | N#Cc1cccc(CN2CCC(Nc3ncnc4nc(Cl)sc34)CC2)c1 |
121,426,321 | Cc1nc2c(N)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C |
170,349,926 | CC[C@H]1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccc(F)c(C)c56)nc1c24)N3 |
158,289,472 | CC(=O)N(C)CC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)C(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.CC(C)C(=O)N1CCO[C@@H](OC2CC[C@]34C[C@]35CC[C@]3(C)C6C(C)CC(CN(C)S(C)(=O)=O)OC6[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)C1.CCNC(=O)N(C)CC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=... |
141,098,811 | CCC(=O)Oc1cccc(Oc2ccc(C)cc2)c1 |
161,630,041 | CC(C)c1cc(N(C)C)ncn1.CC(C)c1cc(N2CCN(C)CC2)ncn1.CC(C)c1cc(N2CCN(CCO)CC2)ncn1.CC(C)c1cc(NCCO)ncn1.CC(C)c1cnc(C#N)cn1.Cc1cnc(C(C)C)cn1.Cc1nc(C(C)C)cc(N2CCN(CCO)CC2)n1.Cc1nccc(C(C)C)n1 |
26,183,031 | COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)Nc2ccc(Cl)cc2)cc1OC |
164,131,866 | CCSC1=CC(S(=O)(=O)O)CCC1N |
154,674,970 | O=C1c2cccc(O)c2C(=O)c2cc(C(O)c3ccccc3)oc21 |
131,726,590 | C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=C2CCC3=C2C(=N1)C=NNC3 |
70,498,228 | Cc1c2c(c3ccccc3c1C)C(=O)OC2C |
97,361,927 | CN(C)CCCNC(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1 |
25,619,566 | C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)c(F)c1 |
142,638,100 | CC1(COc2ccc(-c3ccccc3)cc2)CC(c2ncc[nH]2)=C(c2ccc(Oc3ccccc3)cc2)NO1 |
11,882,609 | CN[C@@H](C)C(=O)N1CC[C@H](NC(=O)c2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC)cc1)C(N)=O |
154,441,550 | CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2cccc(C(C)(O)C(F)(F)F)n2)C1=O |
119,069,630 | O=C(COCc1nc2ccccc2[nH]1)NCc1ccc(-c2ncon2)cc1 |
18,405,960 | CCC[Si](I)(CCC)CCC |
158,732,820 | Cc1cc(C)c(C(=O)N2CCC(c3ccccn3)[C@H](CO)C2)c(C)c1NC1CCN(c2ccccn2)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ccccn3)[C@H](CO)C2)c(C)c1NC1CCN(c2ccccn2)CC1.Cc1nc(C)c(C(=O)N2CCN(c3ccccc3)[C@H](CO)C2)c(C)c1NC1CCN(c2ccccn2)CC1 |
154,068,884 | CN1C2COCC1CN(c1cccnc1)C2 |
129,181,147 | COC(=O)CCC(N)C(=O)OCCC(C)=O |
101,380,938 | CN(CCN)CCN(C)CCN(C)CCN |
138,742,218 | COc1cccc(F)c1CNc1ccc(-c2ccc(S(=O)(=O)N(C)C)cc2)c2nncn12 |
125,562,793 | O=C(COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br)Nc1ccc(Cl)c(Cl)c1 |
21,299,069 | Cc1cc(N2CCCC2)ccc1C(=CC1(C=C(c2ccc(N3CCCC3)cc2C)c2ccc(N3CCCC3)cc2C)OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21)c1ccc(N2CCCC2)cc1C |
161,015,049 | CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O |
156,334,289 | CC(=O)NC1C(OCCOCCOCCNC(=O)c2ccc([N+](=O)[O-])cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O |
155,713,847 | CC(C)(O)C(C)(C)O.[B]c1cnn(C2CN(Cc3ccccc3)C2)c1 |
145,739,672 | C=CCCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCCc3cc(N)ccc3N)cc2)CC1 |
147,775,461 | CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4nn3)ncn2)CC1 |
7,461,183 | CCc1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 |
130,247,105 | CCC1(CO[P+](=O)OC)COP(C)OC1 |
143,973,974 | [H]/N=N\N(/C(C)=N/[H])c1cc(Nc2cc(Nc3ccc(OC)cn3)c3ncc(C#N)n3n2)cc(OC)c1 |
168,908,978 | CC(C)(C)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc42)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2-3)cc1 |
160,329,652 | Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCCN5CCCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4ccc(OCCN5CCCC5)cc4)cc3)[nH]c2c1.Cc1cc(C(=O)O)c2nc(-c3ccc(-c4cccc(NC(=O)C5CCCN5)c4)cc3)[nH]c2c1.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3ccc(OCCN4CCCCC4)cc3)cc1)=N2.Cc1cc2c(c(C(=O)O)c1)CC(c1ccc(-c3cccc(OC4CCNCC4)c3)cc1)=N2.Cc1cc2c(c(C(=O)O)c... |
159,602,645 | CC(C)(C)[Si](C)(C)Oc1ccc([Si]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1.Oc1ccc([Si]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 |
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