CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,565,257 | CC.CCC1OC(C2CCOCC2)Cc2c1ccc(O)c2O |
25,529,818 | COc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1 |
58,046,268 | Cc1ccc(CC2=CC=C(C3=CCC=C3)C3C=CC=C23)cc1 |
7,298,327 | COc1ccc(Cl)c2c1N[C@H](c1ccccc1F)[C@@H]1CC=C[C@@H]21 |
136,014,565 | O=C1CC(c2ccc3c(c2)OCO3)CC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1cn[nH]c1N2 |
160,906,154 | C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@H]1NC[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]1C)C(=O)NS(=O)(=O)C1(C)CC1 |
164,615,278 | c1cc(N2CCCCC2)nc(Nc2ccc(Oc3ncnc4sccc34)cc2)n1 |
156,274,954 | CC1(N)CCN(c2ncc(-c3cccc(Cl)c3Cl)n3ccnc23)CC1 |
40,954,033 | CC(=O)c1ccc(OCC(=O)N[C@H](c2cccc(F)c2)c2nccn2C)cc1 |
124,596,592 | CCN(C[C@H](O)c1ccc(C)cc1)C(=O)[C@H]1CSCN1 |
161,240,027 | CC(N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1.CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1 |
20,668,607 | COC(=O)c1cc(F)ccc1C1CCC(N2CCC(NC(=O)N3C(=O)OC(C(=O)OC)C3c3ccc(F)c(F)c3)C2)CC1 |
157,504,053 | COCCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](C(C)C)CO2 |
170,776,430 | Cc1c(C(NC(=O)Nc2cnc(N3CC4(CCO4)C3)nc2)C(C)C)oc2ccc(F)cc12 |
168,938,501 | CC(C)(C)[Si](C)(C)OCc1cc(N)ccc1I |
117,914,136 | Cn1cnc2c(-c3cc(F)c(OCCC4CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)nc(C#N)nc21 |
97,206,261 | Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(C(=O)CCCn2ccnc2)C1 |
135,898,986 | C[C@@H](N)CNc1nc(-c2cc(F)cc(F)c2O)nc2ccccc12 |
90,434,392 | COc1ccccc1Oc1cc(Br)c(F)cc1[N+](=O)[O-] |
160,898,488 | CCOP(=O)(OCC)Oc1ccc2c(Oc3ccc(O[C@H]4CCN(CCC5CC5)C4)cc3)c(C(=O)c3c(C)cc(C)cc3C)sc2c1.Cc1cc(C)c(C(=O)c2sc3cc(O)ccc3c2-c2ccc(O[C@@H]3CCN(CCC4CC4)C3)cc2)c(C)c1.Cc1cc(C)c(C(=O)c2sc3cc(OP(=O)(O)O)ccc3c2Oc2ccc(O[C@H]3CCN(CCC4CC4)C3)cc2)c(C)c1 |
155,782,768 | CC.COC1CC(/N=C/C(NC(=O)c2csc(-c3cnn(COP(=O)(O)O)c3)n2)=C(\N)c2ccccn2)C1.[H][H] |
158,006,049 | C.CC.CC(C)C.CCc1ccccc1 |
147,564,045 | CC(C)[C@H](CC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1 |
159,309,181 | CCOc1cc(F)c(Cl)cc1C(=O)CCC(C)(C)CC(=O)Nc1c(CCN(C)CCF)n(C)n(-c2ccccc2)c1=O |
126,529,948 | O=[N+]([O-])c1ccc(-c2nccnc2N2CC(OCc3ccccc3)C2)cc1 |
156,144,406 | C=C/C(NC(=O)c1cc2cc(F)cc(NC)c2[nH]c1=O)=C(\C=C\C(=O)O)CCN(C)C1CCCCC1 |
145,407,943 | CC.Cc1ccc2c(c1)oc1cccc(N(c3ccccc3)c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c12.Cc1ccc2c3c(oc2c1)CCC=C3.c1ccccc1 |
135,484,479 | O=c1[nH]c2ccncc2c2nc(-c3ccccc3)cn12 |
13,532,785 | O=C(OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)c3ccncc3)C(=O)C2)CC1=O)c1ccncc1 |
58,291,640 | [C-]#[N+]c1c(C(C)(C)C)c([N+]#[C-])c2c([N+]#[C-])c(C#N)c(C(C)(C)C)c(C#N)c2c1C#N |
21,997,153 | CCCC1COC(c2cc(F)cc(F)c2)OC1 |
169,563,990 | CN1C2CCC1CN(c1cccnc1OCc1ccc(C#N)cc1F)C2 |
17,776,008 | CO[Si](O)(OC)C(C)N1CCCC1=O |
92,743,386 | CN1C(=O)c2cc(C(=O)NCc3ccc(F)cc3)nn2C[C@@]1(C)C(=O)NC1CCCCC1 |
145,252,247 | C/C(=C\C(=C/N)c1ccc2[nH]nc(-c3cc4c(-c5cccc(F)c5)nccc4[nH]3)c2c1)NC(=O)C1CCCCC1 |
124,846,401 | OC[C@@H]1C[C@@H](O)CN1CCSC1CCCCC1 |
69,100,532 | O=C(O)Nc1cc(-c2ccc(CO)s2)ccc1[N+](=O)[O-] |
44,632,655 | COc1cc(C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C |
218,917 | COc1ccc2nc(OCCCN3CCSC3)cc(C)c2c1 |
120,283,309 | O=C(O)[C@H]1CCCCN1C(=O)c1ccc(CN2CCCC2=O)cc1 |
21,350,151 | CCc1cc2c(=O)[nH]c(C)cn2c1Cc1ccccc1-c1ccccc1 |
131,746,991 | C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ncccc2NC(=O)[C@H](C)C=C)ccn1 |
156,741,724 | CC([Te])[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C |
56,991,456 | CC1CN(c2ccc(F)c(C(F)(F)F)c2)/C(=N/C(=O)C(F)Cl)S1 |
68,265,357 | COC(=O)[C@H]1CC[C@]12CCc1ccc(OCc3ccc(-c4cc(OC)ncc4F)c([C@@H]4CCCC4(C)C)c3)cc12 |
92,742,521 | C[C@]1(C(=O)NCc2ccccc2)CN(S(=O)(=O)c2ccccc2)CC(=O)N1c1ccc(F)cc1 |
67,941,688 | C[Si](C)(C)CCOC(=O)CC(N)Cc1ccc(I)cc1 |
23,589,361 | N#CC(COCc1ccccc1)NC(=O)C1(OC(=O)N2CCc3ccccc3C2)CCCCC1 |
85,664,106 | CCCC(C)(C)C1CCC2(CC1)OCC(CCO)O2 |
97,230,507 | C[C@H](NCCN(C)Cc1ccccc1)c1cnn(C)c1 |
67,290,299 | C[C@@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccc(OCc2ccccc2F)nc1 |
91,495,913 | C=C(O)OCCCCp1oc2c(C(C)(C)C)cc(OC)cc2c2cc(OC)cc(C(C)(C)C)c2o1.CC |
141,631,332 | CC(=O)OCc1ccc(-c2ccccc2)c(O)c1 |
169,564,185 | CNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3C(=O)C(C)c2ccc(CC3CCCC3=O)cc2)CC1 |
130,200,434 | CC(=O)N1c2cnccc2C(Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1 |
169,802,535 | C=C1C[n+]2ccccc2-c2cc3c4ccccc4n4c5ccccc5c(c2CCC2c5ccccc5-c5cccc[n+]5C12)c34 |
66,806,044 | CCO[C@@H]1CC[C@H]1OC(C)(C)C |
162,700,453 | C[C@@H](c1ccc(C(F)(F)F)nc1)n1nc(C#N)c2c(=O)[nH]c([C@@H]3CC[C@H]3n3cccn3)nc21 |
42,237,279 | COCCN1C(=O)N[C@](Cc2ccc(F)cc2)(C2CCN(C3CCSCC3)CC2)C1=O |
155,612,013 | CC(C)Cc1cc(-c2ccccc2)ncc1[Si](C)(C)C.Cc1ccc2c(n1)oc1ccc(-c3cc(C(C)(C)C4CCCC4)ccn3)cc12.[Ir] |
7,832,345 | CCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 |
1,374,895 | Cc1cccc2cc(CN(C(=S)NCCc3ccccc3)C3CCCCC3)c(=O)[nH]c12 |
124,248,133 | O=C1N(Cc2ccsc2)CCO[C@]12CN(Cc1cccnc1)C[C@H]2c1cccnc1 |
156,094,760 | COCc1c(C(=O)OC)cnn1Cc1cc2c(cc1F)CCN(C)C2 |
46,389,846 | Cc1cccc(NC(=O)Nc2ccc3c(c2)CCN3S(C)(=O)=O)c1C |
94,021,955 | CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)c(C)c1 |
6,517,595 | Cc1ccc2cc(/C=C/C(=O)c3c(C)nc4ccc(Cl)cc4c3-c3ccccc3)c(Cl)nc2c1 |
60,042,147 | COc1ccc2[nH]nc(C(=O)N[C@@H]3CN4CCC3CC4)c2c1-c1ccsc1 |
146,313,129 | COc1ccc(-c2ccc3c(c2)N(C(=O)O)C[C@H](C)N3C(=O)CC(C)C)cc1NS(C)(=O)=O |
53,178,592 | CCc1ccccc1NC(=O)c1cn(-c2ncccc2-c2nc(C(C)C)no2)cn1 |
164,936,125 | CCn1c(C)c(Cc2ccc(OC)cc2)c(C)nc1=O |
130,176,360 | N#Cc1ccc(O)c2cccn12 |
118,677,435 | CC(OC(=O)Nc1c(-c2ccc(CNC(Cc3ccccc3)C(=O)O)cc2)ncn1C)c1ccccc1 |
166,971,123 | C=C/C=C(\C=C/CC=C)C1(c2cc(C)ccc2C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(N(c5ccc6c(c5)C(c5ccc(C=C)cc5)(c5cc(C)ccc5C)c5ccccc5-6)c5cc(F)ccc5F)cc43)c3cc(F)ccc3F)cc21 |
88,334,750 | CCCCC(F)CC(C)SOCC1CO1 |
58,351,540 | CC(=O)OCCOCC(C)(COCCOCCOC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)COC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO)COCCOC(=O)C(C)(COC(=O)C(C)(COC(=O)C(C)(CO)COC(=O)C(C)(CO)CO)COC(=O)C(C)(COC(=O)C(C)(C... |
129,064,966 | COC(=O)Cc1ncc(C)c(-c2ccccc2)n1 |
68,788,761 | CN(C)c1cccc(-c2cccnc2)c1 |
164,625,950 | CN(C(=O)c1ccc(N(CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1)[C@@H](Cc1ccccc1)C(=O)O |
52,299,779 | O=C(CCCNC(=O)c1ccc(Cl)cc1)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 |
69,246,666 | O=C(CN1CCCC1)OCCN1C(=O)CCC(N2C(=O)c3cccc(F)c3C2=O)C1=O |
160,477,788 | CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccc5ccccc5c4)CC[C@@H]32)C1.[B]B([B])B(B([B])[B])B(B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B].[Br-].[Mg+2].[c-]1ccc2ccccc2c1 |
167,572,519 | c1ccc(-n2c3cc(-c4ccc5oc6c(c5c4)c4ccccc4n6-c4ccccc4)ccc3c3ccc(-n4c5ccccc5c5ccccc54)cc32)cc1.c1ccc(-n2c3ccc(-c4ccc5oc6c(c5c4)c4ccccc4n6-c4ccccc4)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1.c1ccc(-n2c3ccccc3c3c4cc(-c5ccc6c(c5)sc5cc(-n7c8ccccc8c8ccccc87)ccc56)ccc4oc32)cc1.c1ccc(-n2c3ccccc3c3c4cc(-c5ccc6oc7ccc(-c8ccc(-n9c%10cccc... |
90,377,993 | C/C=C(\c1ccc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3c(F)cccc3Cl)c(Cl)c2)cc1SC)N(C)C |
13,213,295 | COc1cc2cccnc2c(N2CCOCC2)c1N |
70,300,010 | COc1ccc(N2CCN(C(=O)Oc3ccc(CON(O)O)cc3)C[C@@H]2C(=O)N(Cc2ccccc2)C2CC2)cc1 |
134,242,551 | CCC1CC(C)c2cccnc21 |
163,548,059 | c1n[nH]nc1CN1CCN(Cc2cn[nH]n2)CCN(Cc2cn[nH]n2)CC1 |
92,342,757 | O=C1NC(=O)[C@]2(Cc3cccc(F)c3N3CC[C@@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 |
67,551,622 | O=C(Cc1cccc(F)c1)Nc1cccc2cc(C(=O)Nc3ccc(Br)cc3-c3nn[nH]n3)[nH]c12 |
136,336,688 | Cc1cc(/N=N/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c(OCCCS(=O)(=O)O)cc1/N=N/c1cc(C)c(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1OCCCS(=O)(=O)O |
121,457,546 | COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Oc2ccccc2)c2ccc(C)cc2)c1OCOC(C)=O |
70,559,353 | O=C1C=C(/C=C/c2ccccc2)OC(=O)C1 |
100,275,957 | CCN1c2cc(C)c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc2[C@@H](C)CC1(C)C |
71,559,899 | O=C(/C=C/c1ccc(O)cc1)Nc1cccc(O)c1 |
125,607,124 | N#Cc1ccccc1CO/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 |
166,643,847 | COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1C1CCN(C2COC2)CC1 |
159,187,529 | O=C1CCC(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)C[C@H](C(=O)O)Cc2ccc(cc2)N1 |
167,447,008 | COc1cc(-n2nc(C(F)(F)F)cc2C)ccc1OCC(=O)NC(C)C |
100,376,124 | Cc1c(Cl)cccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)o1 |
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