CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
137,311,642 | Cc1ccc(-c2cncc3[nH]c(-c4n[nH]c5cnc(C6=CCNCC6)cc45)cc23)s1 |
169,943,085 | C[C@@H](C/N=C/N)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3COC3)nc2)ccc1Cl |
10,133,406 | O=c1[nH]ccc2c1Nc1ccc(Cl)cc1C2(C#CC1CC1)C(F)(F)F |
142,637,471 | CN1CNC/C(=N\OCc2ccccc2)C1 |
139,524,478 | C=CNc1nc(/C2=C/CC[C@H](N)c3ccccc3CCC2)c(C)nc1C(=C)C1CCCCC2=C1C=CC(C)CC2=O |
91,300,641 | C=CC1COc2ccccc2C1=O.CC |
140,048,464 | O=C(O)C1CCC(OC[C@@H]2CC[C@@H](CN3CCSCC3)N2C(=O)Cc2ccc3nc(Nc4ccc(Cl)cc4)oc3c2F)CC1 |
125,588,952 | Cc1cc(C)c(NC(=O)C(=O)Nn2c(C(=O)Nc3cc(Cl)cc(Cl)c3)cc3cc(Br)ccc32)c(C)c1 |
169,781,678 | Cc1nc(Cl)c(C(=O)NCC(C(=O)N[C@@H]2C(=O)N3CCCN3Cc3c(F)cccc32)C2CC2)s1 |
169,259,587 | CC(F)(F)c1ccc(-c2cnc(NC3CCCOC3)c3nccnc23)cc1 |
68,987,030 | O=c1ccc2cc(I)c(F)cc2[nH]1 |
21,396,508 | CC(O)(CCO)c1ccc(-c2ccc(F)cc2)cc1 |
70,902,230 | CC1CCC([C@@H](CC(C)CCC2C3CCCCC3C[C@@H]2O)C(C)(C)C2CCC(F)CC2)CC1 |
90,008,908 | COCC(OC)C(=O)CO |
132,094,721 | C[C@H](CCC(=O)N(C)C)Nc1nc(Cl)nc2c1SCC2 |
45,498,601 | Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCCO4)n2)cc1 |
49,819,436 | COCc1c(F)cnc(N2CCC(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N |
140,542,569 | S=C(NC(=S)N1CCCCC1)SSSSSSC(=S)NC(=S)N1CCCCC1 |
117,846,859 | CC(C)(C)C1(CCc2c(F)cccc2NC(=O)C(N=[N+]=[N-])C(c2ccc(Cl)cc2)C2CCOCC2)CN(C(=O)O)CC2(CC2)N1S(=O)(=O)c1ccccc1 |
142,064,324 | CC.CCc1c(C)cc(C)cc1C |
117,741,336 | COc1cc(S(C)(=O)=O)ccc1N(C(=O)OC(N[C@H](C(=O)O)C(C)C)C(C)C)c1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1 |
166,863,019 | CCCCC(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(C#N)C#N |
163,833,715 | C=CCNN/C=C/C[NH+](N)[O-] |
40,279,767 | CC(C)C(=O)Nc1ccc(CNC(=O)CO[C@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 |
88,852,540 | CC(COc1ccc2c(c1)NC(=O)/C2=C\c1cnc[nH]1)Nc1ncccc1C(=O)NCc1ccc(F)c(F)c1 |
5,604,018 | Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C=C\c1ccccc1)n2Cc1ccc(Cl)cc1 |
71,874,547 | NC(=O)CC(=O)N1CCCc2ccccc21 |
20,595,191 | Cc1cc2ccc(Cl)cc2cc1N |
50,995,686 | CCc1cc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)n1-c1ccc(F)cc1 |
46,000,760 | COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)C4CC4)C(C)C)CC3)nn2)cc1OC |
156,845,112 | CC.CCCC1CC(C)N1 |
167,285,851 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3cccc(-c4cccc(-c5ccccc5)c4)c3-c3ccccc3-c3ccccc3)cc21 |
87,434,510 | CCN(CC)c1ccc(NC(=O)n2ccc3cc(Oc4cc(CC(N)=O)ncn4)ccc32)cc1C(F)(F)F.CN1CCC(Oc2ccc(NC(=O)n3ccc4cc(Oc5cc(CC(N)=O)ncn5)ccc43)cc2C(F)(F)F)CC1.NC(=O)Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(CN4CCN(C5CC5)CC4)c(C(F)(F)F)c3)c2)ncn1 |
71,472,094 | N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O |
70,533,400 | COc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)CC3(C(=O)O)C(=O)O |
161,313,143 | CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1C(=O)C2N.Cc1ccc(S(=O)(=O)O/N=C2/CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1 |
153,601,542 | COc1cccc(C2=CNNN2)c1 |
156,029,224 | CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1 |
97,599,660 | CC(C)Cn1ccnc1CNC(=O)N1CC[C@H](Oc2ccncc2)C1 |
124,304,935 | COC(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2[nH]c1=O |
35,021,420 | CC/C=C\C[C@@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@@H](O)C/C=C\CCC(=O)O |
42,347,160 | COc1ccccc1CN1CCC2(CC[C@@H](CNC(=O)[C@H]3CC(=O)c4ccccc43)O2)CC1 |
97,259,934 | C[C@@H]1CN(CCc2cccc(NC(=O)CCn3cc([N+](=O)[O-])cn3)c2)C[C@H]1C |
137,137,153 | COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1 |
70,451,721 | CCCCCCc1ccc(C2OCC(CCCCC)CO2)cc1 |
155,141,886 | Nc1ccc(O)cc1.O=S(=O)(F)F |
57,447,240 | COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCCO |
146,683,448 | COc1cc(/C=C2\CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(C)=O)cc2c1OCO2 |
88,839,564 | CCOC(=O)C/N=C(/c1cc(Cl)ccc1N)C1CCCCC1 |
58,922,490 | CCOC(=O)C[C@H](C)OC(=O)CC(C)=O |
89,542,049 | CCCCCCN1N=C(CN(CC(C)(C)C)C(=O)O)CC1=O |
22,791,015 | CC(=O)[C@]1(NC(=O)C(C)Oc2ccc(C(C)C)cc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21 |
156,388,038 | CC[C@H](C)c1nnc2ccc(O[C@@H]3C=C[C@](C=O)(NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)NCCN(C)C)n4)c4ccccc43)cn12 |
87,254,269 | CCCC.C[P+](C)(C)[Si] |
59,124,459 | CC(=O)/C(C=O)=C\O.[Y] |
166,035,499 | Fc1ccc(Cl)cc1-c1ncc(C2CC2)c(Nc2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)n1 |
161,648,967 | O=P(O)(O)OP(=O)(O)OP(=O)(O)O.c1cn2cnc3nc[nH]c3c2n1 |
66,870,998 | CCCCCCCCCc1c2cccc1-c1ccc(cc1C(C)(C)C)C(C)(C)c1ccc(c(C(C)(C)C)c1)-c1cccc(c1CCCCCCCCC)OP(O)O2 |
153,858,869 | CN(C)C1(N(c2ccccc2)c2ccccc2)C=CC(C=CC(=O)c2ccccc2)=CC1 |
3,016,241 | CCC(C)CCCCOC(=O)CCS |
97,129,203 | COCC[C@]1(CO)CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1 |
125,814,560 | C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc3[nH]c4ccccc4c3c2)SC1Nc1ccccc1 |
91,779,453 | Cn1c(CO)nnc1C1CC(NC(=O)c2c[nH]c(=O)c(Cl)c2)C1 |
143,043,698 | CCC.COc1cccc2c1CCCC2C |
140,255,069 | CN(/C=C/C(=O)CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@@H]1CCOC1 |
31,530,355 | CC(C)(C)c1noc(CSc2nnc(-c3ccc(Cl)cc3)o2)n1 |
137,090,152 | O=C(CSc1nc2ccc(/N=C/c3ccccc3O)cc2s1)Nc1ccc2nc(SCC(=O)c3ccc(Br)cc3)sc2c1 |
37,994,492 | CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(C(=O)O)cc1 |
124,876,232 | CN(Cc1ccccn1)[C@@H]1CCCN(c2cccc(C#N)c2C#N)CC1 |
138,487,407 | C=CCN1[C@H](c2cccc(F)c2)CC[C@@H]1C(C)(C)C=O |
9,487,086 | C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(C)c1 |
52,506,101 | CCC[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(OC(F)F)c(OC)c2)CC1 |
22,057,405 | O=S(=O)(O)c1ccc(C(F)(F)F)c(F)c1 |
124,247,763 | CC(C)N1CCN(c2cnn3ccc(-c4ccccc4)cc23)CC1 |
154,623,078 | C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ccc2c(ccn2Cc2c(F)c(OC)cc(OC)c2F)n1 |
137,452,881 | CC(CF)NC(=O)c1ncn2c1CN(C(=O)Nc1ccc(F)c(C#N)c1)CC2 |
2,946,368 | N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccoc1 |
71,084 | FC(Cl)=C(Cl)Cl |
86,722,758 | CC1(C)N=C(c2ccc(/C=C/C(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2Br)OC1=O |
53,994,813 | NC(=O)NCCC[C@H](NCC(O)C(O)C(O)C(O)CO)C(=O)O |
59,706,562 | COc1ccc(C/C(C(=O)O)=C(/C(=O)O)C(C)C)cc1 |
68,571,684 | CCOc1[nH]ncc1-c1ccc(Cl)cc1 |
163,393,060 | CC.Cc1cc(Cl)ccc1CNC(=O)C1CCCN1C(=O)C(C(C)C)N1Cc2ccccc2C1=O |
90,096,853 | O=C(O)N1C[C@H]2CC(Oc3cccc(C(F)(F)F)c3)C[C@H]2C1 |
118,106,682 | CCC1CCN([C@H](C(=O)Nc2cc(CCC(=O)O)ccc2F)[C@H](C)C(F)(F)F)CC1 |
88,545,764 | CCN(CC)C(C)C.[B] |
3,065,514 | CN1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 |
67,923,483 | Cc1ccccc1N.c1ccc2ncccc2c1 |
18,693,895 | COCCOCC/N=C(\N)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1 |
70,615,733 | CC(=O)OCC(=O)[C@H]1CC=C2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C |
162,253,788 | C.C.C.CC[C@H]1O[C@@H](n2ccc(NO)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1C.CC[C@H]1O[C@@H](n2ccc(NOC(=O)N(C)C)nc2=O)C(O[Si](C)(C)C(C)(C)C)[C@H]1C.CN(C)C(=O)Cl.CN(C)C(=O)ONc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2O)c(=O)n1.S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S |
54,533,355 | CCC(C)ON=C(c1ccccc1)c1ccc(OCCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1 |
87,330,411 | NC(N)=S.Nc1nc(N)nc(-c2ccccc2)n1 |
95,352,806 | Cc1cnn(C[C@@H]2CCCCN2Cc2nc(-c3cccnc3)no2)c1 |
25,727,108 | O=c1c2ccc(Cl)cc2nc(SC[C@@H]2CN(Cc3ccccc3)CCO2)n1-c1ccccc1 |
124,965,455 | COc1cc(CCC(=O)N2CCC[C@@H]2CCc2ccnc(C)c2)on1 |
97,512,181 | O=C(COC[C@@H]1C[C@@H]2OCCN(c3ccccc3)[C@H]2C1)N1CCCC1 |
157,229,657 | Nc1ncccc1C(=O)c1nc(N2CCNC(c3ccccc3)C2)ccc1C#CC1CC1.[H][H].[H][H].[H][H] |
58,276,865 | CC(C)CN(CC(C)C)C(=O)[C@H](CC#CC(=O)C(C)C)NS(=O)(=O)c1ccc2occc2c1 |
100,310,177 | CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O |
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