CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,172,462 | O=c1cc(CO)oc2cc(CO)cc(O)c12 |
146,368,384 | CCCCC(=O)Oc1c(F)c(Cl)cc(F)c1NC(=O)c1c(C)c(N2CCCC(F)C2)nc2ccc(Br)cc12 |
147,456,213 | [H]/N=C1\C[C@](C)(c2cc(-c3cnc(F)c(I)c3)cs2)CC(=O)N1C |
169,991,240 | COP(C)(=O)OC1C[C@@H](COP(O)(=S)O/C(C)=C/O)N(C(=O)CCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCCC(C)C)C2)C1 |
129,616,775 | Cc1cc(=O)c(C(=O)N2CC[C@@H](O)CC(C)(C)C2)cn1C |
139,716,578 | CC(C)CCCC(C)CCc1ccc(OP(=O)(Oc2ccc(CCC(C)CCCC(C)C)cc2CCC(C)CCCC(C)C)Oc2ccc(CCC(C)CCCC(C)C)cc2CCC(C)CCCC(C)C)c(CCC(C)CCCC(C)C)c1 |
22,041,567 | CC(=O)NCCc1ccc(OCCCl)cc1 |
118,781,100 | O=C(c1cccc2c1NCCC2)N1CCC2(CC1)C(=O)Nc1ccccc12 |
160,719,688 | C=S(C)(=O)Nc1ccc(NC(=O)c2n[nH]c3ccc(-c4cccnc4)cc23)cc1.CN(C)Cc1cncc(-c2ccc3[nH]nc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3c2)c1.Cc1ccc(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cccnc5)cc34)cn2)cc1.O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1n[nH]c2ccc(-c3cccnc3)cc12 |
58,053,419 | Oc1ccc(NC2CC2)nc1Br |
16,800,733 | Cn1c(=O)c2c(SCC(=O)N3CCCCCC3)nc(-c3cccs3)nc2n(C)c1=O |
52,390,701 | Cc1ccnc(C[C@H](C)N(C)C(=O)c2cc3ccccc3o2)c1 |
169,121,194 | O=[N+]([O-])c1ncccc1NCC(O)COCc1ccccc1 |
97,587,683 | C[C@H](CS(C)(=O)=O)C(=O)NC(C)(C)c1ccc(F)cc1Cl |
59,203,485 | C[Si](C)(C)CC1CC2c3ccc4c5ccc6c7ccc8c9ccc%10c1c1c%11c%10c9c9c8c7c7c6c5c5c4c3c(c3c%11c9c7c35)C12C[Si](C)(C)C |
100,138,526 | C[C@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1 |
100,566,527 | CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)(C)C |
148,731,273 | CCCc1oc(C2=C(Cl)C=C(Cl)CC2)nc1CCC(=O)c1ccc(S)cc1 |
164,594,570 | [H]/N=C(\N=C(/C)N)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12 |
160,622,909 | CNCc1cn(C)nc1C.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc1 |
163,800,933 | NC(/C=C1/C=C(O)C(O)=CC1)C(=O)O |
20,938,346 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N(C)Cc1ccccc1 |
100,471,231 | Cc1ccc(OCCNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c(C)c1 |
89,651,131 | CC(C(=O)O)N(Oc1ccccc1)[P+](=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1F |
122,163,378 | O=C(O)c1ncc2c(n1)CNC2 |
70,575,282 | CCCC=CC(CC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1 |
134,338,419 | C[C@@H](NC(=O)c1cc(OC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)cc(-c2ncc(Cl)s2)c1)c1cnc(C(F)(F)F)nc1 |
155,770,534 | CC(C)(CCCCc1ccc(CCCCCC(C)(C)C(=O)O)c(O)c1)OC=O |
5,218,706 | CC(=NNC(=O)CCCOc1ccc(Cl)cc1C)c1ccc(C)o1 |
2,808,578 | COC(=O)c1ccsc1NC(=O)c1cncc(Br)c1 |
145,248,519 | C=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-n6cnc(C)c6)nccc5[nH]4)c3c2)c1)C1CCCC1 |
170,124,506 | CC(C)c1cc(CC(C)c2ccc(F)cc2Cl)ccc1C(F)(F)F |
166,966,256 | Cn1ccc(-c2ccc(OCc3c(-c4ccc(C(F)F)cn4)nnn3C)nn2)n1 |
11,590,007 | CCOC(=O)N1CCN(c2cccc(Nc3ncc(F)c(N(C)C4CCC4)n3)c2)CC1 |
97,435,081 | COCCN1CCC(CN(C[C@@H]2CCCO2)C(=O)c2cnc(C)nc2)CC1 |
167,371,853 | CC(C)(C)c1ccc2oc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(N(c2ccc(C(C)(C)c4ccccc4)cc2)c2ccc(C(C)(C)c4ccccc4)cc2)cc2c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C |
124,921,644 | C[C@@H]1C(=O)O[C@]2(OC(=O)c3ccccc32)[C@H]1c1ccccc1 |
5,471,469 | O=C1Nc2ccccc2/C1=C\c1c(Cl)n(-c2ccccc2)c2ccccc12 |
170,019,868 | CC1(c2ccccc2)c2ccccc2Oc2ccc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4c3ccc3ccccc43)cc21 |
66,594,194 | CC(C)(C)[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N21 |
97,610,249 | Cc1nc(CN[C@@H](C)c2ccc(C)c(F)c2)no1 |
69,350,161 | O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccc(-c4cccc([N+](=O)[O-])c4)cc3)n(CC(=O)N3CCOCC3)c2c1 |
87,156,001 | O=P(Oc1ccccc1F)(Oc1ccccc1F)C1CCCCC1F |
2,420,484 | CN(C)[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 |
1,337,252 | COc1ccccc1CNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 |
89,947,005 | CC1CCC(c2ccc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc2)CC1 |
69,809,754 | Cc1ccc2nc(C)c(CCN3CCC([C@@H](O)c4ccc(F)cc4)CC3)c(=O)n2c1 |
89,152,307 | O=C(O)CNC(=O)C1=NOC(c2ccccc2)C1 |
22,774,214 | CCOc1ccc(NS(=O)(=O)c2ccc(OC)cc2OC)cc1 |
68,025,378 | CCOc1cc(-c2ccc3ncc4ncn(-c5ccc(C(C)(C)N)nc5)c4c3n2)cnc1N |
88,470,340 | CCCCCCCCC#C[C@H](CCC(=O)O)OCCCC |
161,662,475 | C=CCCC(=O)OCC(O)COCC(O)COC(CO)COCC1CO1.C=CCCC(=O)OCC1CO1.OCC1CO1 |
170,969,833 | CCOCc1cnc(Cl)nc1N(C)c1cnc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1 |
68,235,635 | CC(C)=CC1CC(CC(C)(C)C)C2C3CC(OC4CCCO4)C(C3)C12 |
14,860,712 | CONC(NC(C)=O)C(=O)NCc1ccccc1 |
54,406,476 | O=C(C=Cc1ccccc1)C=Cc1ccc(OC(F)=C(F)F)cc1 |
159,527,046 | CN(c1ccc2c(c1)C=C(SOOO)/C(=N/Nc1ccc3c(S(=O)(=O)O)cccc3c1SOOO)C2=O)c1nc(Cl)nc(Cl)n1.CN(c1ccc2c(c1)C=C(SOOO)/C(=N/Nc1ccc3c(S(=O)(=O)O)cccc3c1SOOO)C2=O)c1nc(Cl)nc(N2CCN(CCN)CC2)n1.COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)cc1Nc1nc(Cl)nc(Cl)n1.COc1cc(/N=N/c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)c(NC(C)=O)... |
7,923,012 | CS(=O)(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 |
165,133,547 | O=C(Nc1cncnc1Cl)[C@H]1CC1c1cccc(Cl)c1 |
14,347,555 | O=C(O)/C=C\C1CC1(c1cccc(F)c1)c1cccc(F)c1 |
139,311,371 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@@H]4CC4c4ccc(S(C)(=O)=O)cc4)nn3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O |
127,051,743 | C=C1C(=O)OC2(C(=O)Nc3ccccc32)C1c1ccccc1 |
18,463,210 | C=C(C)C(=O)OC1(C(C)O)CC1 |
70,614,303 | C=C(C(=O)OCCc1ccccc1C(N)=O)C1CC1 |
136,388,561 | CCOC(=O)CCn1cc2c(C(N)=NO)cccc2n1 |
88,193,356 | CC1=[C-]C(C)C=C1c1ccc(C)cc1.CC1=[C-]C(C)C=C1c1ccc(C)cc1.C[Si](C)=[Zr+2].Cl.Cl |
156,696,208 | Cn1nc(OC(F)F)cc1Nc1nncn1[C@H]1CCc2sc(NC(=O)C3CC3)c(S(=O)(=O)NCC3CC3)c2C1 |
88,172,223 | CCCCCCCCCP(c1ccccc1F)C(F)(F)C(F)(F)F |
59,379,807 | CC(C)(C)c1cc(C(=O)C(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1 |
171,358,972 | CCCNc1ncc(CN2CCCCOc3cc(ccc3OC)C3CC(CNC(=O)C2)C2CCCN32)cn1 |
140,081,868 | COC(=O)c1ccc(C)cc1CC(=O)O |
124,986,160 | Cn1cc(CN2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1 |
163,742,086 | C[N+]1(C)CCN2C3=CC=CCC3=CC3=CC=CC4=CC1C2C34 |
134,483,427 | COc1ccc(-c2cc(Cl)cc3c2[nH]c2c(C)nccc23)c(C)c1C |
141,563,122 | O=C(C1SCN[C@@H]1CO)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1 |
88,963,042 | CC1=C(C)C(C)C([Si](c2cc(C)c(N(C)C)c(N(C)C)c2N(C)C)(c2cc(C)c(N(C)C)c(N(C)C)c2N(C)C)c2cc(C)c(N(C)C)c(N(C)C)c2N(C)C)=C1C |
1,597,005 | O=[N+]([O-])c1cccc(-c2nc(Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)c1 |
145,336,099 | C[C@@H]1CNC(CNCCCCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1 |
94,397,739 | C[C@@H](N)[C@@H](O)C1CCCCC1 |
22,172,423 | CC(=O)OCc1ccc2cccc3c2c1C=C3 |
89,221,551 | [H]/N=C(\c1ccc(F)cc1)c1cc(NC(=O)[C@@H]2CCN(CC(=O)O)C2)ccc1N |
170,191,214 | C=C[C@]1(C)CC[C@@H](C(=C)CN)C[C@H]1C(=C)Cn1cccn1 |
2,221,677 | COc1cccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 |
145,317,822 | C=CC(=O)OCCCCCCOc1ccc(C(=O)OCCc2ccc(C3CCC(CCC)CC3)cc2)cc1 |
66,770,159 | CC(C)(C)[Si](C)(C)OC(CN(CCc1cccc(NC(=O)CCCCNC(=O)O)c1)Cc1ccccc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12 |
88,172,528 | CC(=[Zr+2])c1ccccc1.Cl.Cl.[C-]1=CC=CC1.[c-]1cccc2c1Cc1ccccc1-2 |
89,708,854 | CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(CC(C)C)c4)cc2)CC3)n1 |
50,998,172 | COc1cc(C)cc(Br)c1Cl |
36,656,559 | O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1-c1ncc(-c2ccc(F)cc2)o1 |
139,527,612 | CN(c1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1)c1ncccc1CCN |
159,142,189 | C.C.[C-]#[N+]c1ccc2c(c1)NCC2.[C-]#[N+]c1ccc2cc[nH]c2c1 |
70,464,239 | C/C(=C\n1ccnc1)c1ccc(Cl)cc1Cl |
70,228,433 | CC(C)(C)OC(=O)N1CCOCC1COCC1CCCCC1 |
155,011,090 | C/C=C/c1ccccc1CNc1nc(Cl)ncc1C(N)=O |
144,092,546 | CCN1C(O)C(C#N)C(O)C(C2C[C@]23C=CC(N(c2ccccc2)c2ccccc2)CC3)C1O |
70,945,376 | NC(CCS(=O)(=O)NCCN1CCCC1)C(=O)O |
166,573,146 | Cc1cccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)CC4)c4c3CCC4C(F)F)CC2)c1C |
156,298,213 | CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCN(CCOCCOCCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 |
146,191,540 | CC(C)n1ccc(C(N2CCC2)C(F)(F)F)cc1=O |
121,556,412 | N#Cc1cc([N+](=O)[O-])cnc1NCCOc1ccc2c(c1)OCO2 |
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