CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
156,972,599 | CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO |
125,633,498 | COC(=O)c1ccc(NC(=O)CN2c3ccc(C)cc3-c3ccccc3S2(=O)=O)cc1 |
130,410,286 | CCCN(Cc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(=O)OC)[nH]4)cc3)cc2)c(C(F)(F)F)[nH]1)C(=O)[C@H](C)NC(=O)OC |
32,030,019 | O=S(=O)(CCn1cnc2ccccc21)NCc1ccc(CN2CCOCC2)cc1 |
73,506,321 | COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1ccc(Cl)cn1 |
156,668,159 | Cc1ccc(-c2ccc([Si](C)(C)C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccccc3-c3ccccc3)cccc12.[Ir] |
168,144,588 | CC(Nc1nc(C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@H]1F)C1CC1 |
146,395,457 | CCC(NC(=O)C1Cc2cccc(C)c2N1)C1NC(C)NO1 |
88,558,092 | CCN1/C(=C/C=C/C2=[N+](CCCCC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21 |
100,599,323 | CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)ccc1C |
8,783,891 | Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)no1 |
67,943,432 | CCCCN(CCCCCN1CCCC1Cc1ccc(O)c(O)c1)CCc1ccc(O)cc1 |
165,170,052 | c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4C4c5ccccc5-c5ccccc54)cc3)c3ccccc23)cc1 |
86,602,894 | C=C/C=C\[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C |
145,765,074 | c1ccc(-c2cc(-c3cccc(-n4c5ccc6ccccc6c5c5ccc6c(c54)Oc4ccccc4C64c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1 |
10,315,256 | O=C1COc2c(N3CCNCC3)cccc2N1Cc1ccc(F)cc1 |
166,710,487 | CCC(C)(CC)C(=O)[C@@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C2=NOC[C@H]21)OCO3 |
91,635,922 | CCN1CCN(c2ncnc(-c3cc(C)cc(C)c3)c2N)CC1 |
23,342,155 | CCSC(C)NC(C)O |
96,004,968 | COCCC(=O)N[C@H]1CCN(c2cc(C)cc(C)c2)C1=O |
57,890,565 | C=C1CCC2[C@H](CN=[N+]=[N-])C([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3COC(C)=O)CC[C@]12C |
162,781,084 | COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(O)C5)CC4)c4cc(-c5nnn(C(C)C)n5)ccn4)(CC2)CC3)cc1C |
58,958,203 | Cc1cc(Nc2cccc(C(=O)N(CCN(C)C)Cc3ccccc3)c2)c2ccccc2n1 |
156,142,522 | O=c1nc(-c2ccccc2)nc2sc(Br)c(-c3ccccc3)n12 |
159,502,882 | C.CC(C)CC(C)(C)NC(C)C.CC(C)CC(C)NC(C)C.CC(C)NC(C)(C)C.CC(C)NC(C)C(C)(C)C.CC(C)NC(C)C(C)C.CC(C)NC(C)C1(C)CCC1.CC(C)NC(C)C1CCC1.CC(C)NC(C)CC(C)(C)C.CC(C)NC1(C)CC2CC(C2)C1.CC(C)NC1(C)CC2CC2C1.CC(C)NC1(C)CC2CCC1C2.CC(C)NC1(C)CCC(C)(C)CC1.CC(C)NC1(C)CCC(F)(F)CC1.CC(C)NC1(C)CCC1.CC(C)NC1(C)CCC2(CC2)CC1.CC(C)NC1(C)CCC2CC1C2(C... |
129,547,249 | CN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(C(=O)c1ccnc(F)c1)C2 |
59,227,653 | CCC1C(=O)OC(=O)C1C(CC1C(=O)OC(=O)C1C(CC1C(=O)OC(=O)C1C(COC(C)(C)CC(C)C)c1ccc(CCl)cc1)c1ccc(CCl)cc1)c1ccc(CCl)cc1 |
2,701,701 | CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)c3ccco3)CC1)C2=O |
124,117,924 | CC(C)N1CCc2c(sc(NC(=O)CCN3CCN(C)CC3)c2-c2nc3ccccc3s2)C1 |
124,607,430 | O=C(C1=COCCO1)N1C[C@@H](n2cccn2)Cc2ccccc21 |
59,614,121 | CN(Cc1cccs1)C(=O)c1cc(C(=O)N2Cc3ccc(OCCN4CCNC(=O)C4)cc3C2)c(O)cc1O |
57,934,477 | CCN(c1cc(OC)c(OC)cc1[C@@H]1CCc2cc(O)ccc2C1)C(C)c1ccc(OCCN2CCC(C)CC2)c(F)c1 |
75,229,218 | CC1(N)CCN(C(=O)C(Cc2ccc(Br)cc2)NC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)CC1 |
137,509,851 | CC(C)c1cc(F)cc(-c2ccc(C#N)cc2)c1N |
20,374,926 | CCCCCCCCOC1C(OCc2ccccc2)CC(OCc2ccccc2)C1N(C)CCCCCCC |
13,205,372 | CCSC(=C(S(=O)(=O)CC)S(=O)(=O)CC)S(=O)(=O)CC |
18,172,359 | CCOC(=O)C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)Oc1ccccc1 |
170,124,628 | Cc1nc(N2CC(C)OC(C)C2)ccc1C(=O)N(C)c1ccc(C#N)c(-c2ccccn2)c1 |
142,557,877 | CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1cccc(NC(C)O)n1 |
71,257,816 | Cc1cccc(C(CC(=O)O)NC(=O)c2cc(OCC(O)C(C)(C)C)n(-c3ccccc3F)n2)c1C |
58,104,568 | Cc1nc2cc([C@@H](O)C/C=C/CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)ccc2n1C |
126,408,561 | COc1cccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1OCC(=O)N1CCOCC1 |
97,946,404 | CCCCCCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)SC1=S |
70,904,244 | CC1=CC2N=c3[nH]c(=O)[nH]c(=O)c3=NC2C=C1C |
96,835,145 | CCc1cc(CNC(=O)N[C@@H](C)[C@@H](C)c2ccccc2)[nH]n1 |
125,660,798 | O=C(c1ccc(F)cc1)[C@@H](CCCl)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O |
141,491,755 | C=C1C=CC=C(OC2=CC=CC(=C)C2Cl)C1Cl |
10,987,882 | Nc1ccc(Cl)cc1C(=O)C(F)(F)F |
70,740,197 | CN(C)S(=O)(=O)N1CCN(c2ncccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 |
158,477,448 | CC(C)c1ccccc1N.CC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)=NP1(C)=O.CC(C)c1ccccc1NP(C)(=O)N=C(c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C.CP(=O)(Cl)Cl.[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C |
89,700,774 | O=C1Cn2nccc2[C@](c2cc(Br)ccc2F)(C2CC2)N1 |
89,137,535 | O=CCCCCCOC(=O)OCCCO |
20,969,531 | O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)N1CCN(c2ccccn2)CC1 |
58,503,817 | CC(C)Oc1cc(Cl)cc(-c2ncn[nH]2)c1 |
88,309,885 | CC(CCC(=S)N(C)Cc1cccs1)C(CN)NC(=O)Cc1cncn1Cc1ccc([N+](=O)[O-])cc1 |
89,849,438 | CCCC1CCC(C2C=CC(COc3ccc(C)c(F)c3C(F)F)CC2)CC1 |
159,533,645 | Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(-c4cc(C)cs4)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3cccc(F)c3Cl)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.Cc1csc(-c2cnc3[nH]cc(-c4cccc(F)c4Cl)c3c2)c1.Cc1csc(B(O)O)c1.OB(O)c1cccc(F)c1O |
5,108,952 | CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)c(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)C2=C1CC(C)(C)CC2=O |
95,835,048 | Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3ccccc3F)n2)s1 |
156,173,936 | Cc1nc(-c2cnn(C)c2CNc2ncnc(C3CCCC3)n2)ncc1O[C@H]1CCC[C@H](C(=O)O)C1 |
930,640 | Cc1ccc(-c2nc3nc4ccccc4nc3n2-c2ccccc2)cc1 |
171,368,360 | O=C1NCC(c2cc(C3C[C@H]3Cc3ccccc3)c3nccn3n2)C(=O)N1 |
167,025,686 | CCOC(=O)c1cccc(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)c1 |
59,705,901 | CC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2 |
71,185,138 | COc1ccc(C(=O)N2CCC(c3ccc(OC)c(OC)c3)=N2)cc1F |
67,922,900 | CCNc1c(O)ccc(N(CCO)CCO)c1[N+](=O)[O-] |
169,823,038 | C=C(O)/C(CC(C)C)=c1/ccccc1=C |
46,916,185 | O=C(O)c1ccc(-c2ccc3ncnc(N4CCOCC4)c3c2)o1 |
134,574,837 | CC(C)OCCCCCCCCCCS(C)(=O)=O |
97,009,334 | Cc1nnc(CN(C)[C@@H]2CCN(CCS(C)(=O)=O)C2)n1C |
67,819,144 | CC(C)Oc1c(C(CO)CO)cc(OCc2ccccc2)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O |
140,674,544 | CCC1C[N+](C)(CCCS(=O)(=O)[O-])CC1CS(C)(=O)=O |
66,612,819 | C=CC(=O)OC(COC(=O)Nc1ccc(C)c(NC(=O)OCC(COc2ccccc2-c2ccccc2)OC(=O)C=C)c1)COc1ccccc1-c1ccccc1 |
46,259,738 | CCOc1ccc(OCC)c(N2C(=O)Nc3ccccc3N2O)c1 |
125,087,859 | COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(C)(=O)=O |
145,674,257 | O=C(NSN1CCC1)c1cc(C2CC2)c(OCC2CCC(C(F)(F)F)CC2)cc1F |
69,262,450 | Cc1ccc(N(CCCN2CC3=CN(C(=O)c4c(C)ncnc4C)CC3C2)C(=O)C2CCN(CC(=O)OC(C)(C)C)CC2)cc1Cl |
98,768,894 | CCCN(Cc1nnc(CC)o1)[C@H]1C[C@@H](OCC)C1(C)C |
126,542,997 | CCCCCCCC(C)N1C2CCC(C2)C1C(CCCCCC)CCCCCC |
170,043,627 | C=CCn1c(=O)c2cnc(Nc3ccc(N(CC(F)(F)F)C4CN5CCC4CC5)cc3)nc2n1-c1cccc(C(C)(C)O)n1 |
155,622,346 | C[C@H](NC(=O)[C@@H](CC(=O)N1CCC[C@H]1c1ccccc1)C1OCC12CC(C(N)=O)C2)c1nc2c(F)cccc2[nH]1 |
59,736,440 | COc1cc(C)c2ccc3ccc(-c4ccc(-c5ccc6ccc7c(C)cc(OC)nc7c6n5)cc4)nc3c2n1 |
145,841,921 | NNC(=O)C1CCCN1SC(c1ccccc1)(c1ccccc1)c1ccccc1 |
69,184,875 | NC(=O)c1cccc(-c2ccc3c(c2)CCC(N2CCC(c4ccccc4)C2)C3)c1 |
57,810,424 | COc1cc2c(Oc3ccc(NC(=O)C(=O)NCc4cc(C(F)(F)F)ccc4F)cc3F)ccnc2cc1OCC1CCNCC1 |
145,127,446 | CC(F)(C1CCN(C(=O)Nc2ccnc(F)c2)CC1)[S+]([O-])c1cccc(F)c1 |
18,971,396 | CCOC(=O)c1ccc(Cl)cc1NC(=O)NS(=O)(=O)c1ccc(Cl)cc1C#N |
161,808,261 | CO/C(C)=C(\C(C)=O)c1c2ccccc2c(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc12.CO/C(C)=C(\C(C)=O)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2ccccc12.CO/C(C)=C(\C(C)=O)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.CO/C(C)=C(\C(C)=O)c1ccc2ccc3c(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)ccc4ccc1c2c43 |
53,758,962 | NC(Cc1ccc(OCc2ccccc2)cc1)[P+](=O)O |
4,358,829 | CCC/N=C(/NS(=O)(=O)c1ccc(OCC)cc1)c1ccccc1 |
1,819,406 | CN1[C@H]2CCC[C@H]1CC(NC(=O)c1cc(Cl)cc3[nH]cnc13)C2 |
86,274,336 | CCc1ncc(CN2CCC(c3ccccc3)CC2)s1 |
156,453,226 | CC(c1cc(OCc2ccccc2)c[nH]1)C1CCCc2cc(C(=O)O)ccc21 |
126,255,905 | C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br |
9,871,693 | CCOc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)C2(CCF)OC(=O)CN |
161,542,492 | Cc1csc(C(=O)c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)n1.Cc1cscc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.Cc1ncsc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1 |
129,371,525 | COCCN1CCN(C(=O)[C@H](C)N)CC1 |
134,403,900 | c1ccc(C2CC(c3ccc(-n4c5c6c7c(cc5c5ccc8ccccc8c54)-c4ccccc4C(CC7)c4ccccc4-6)cc3)=Nc3c2sc2ccccc32)cc1 |
88,806,021 | CC1(C)S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1P(=O)(O)O |
160,024,951 | CCCCCCOc1ccc(N(c2ccc(-c3sc(-c4cc5sc(C=O)cc5s4)c4c3OCCO4)cc2)c2ccc(-c3sc(-c4cc5sc(OC)cc5s4)c4c3OCCO4)cc2)cc1.CCCCCCOc1ccc(N(c2ccc(-c3sc(-c4cc5sccc5s4)c4c3OCCO4)cc2)c2ccc(-c3sc(-c4cc5sccc5s4)c4c3OCCO4)cc2)cc1.CCCCCCOc1ccc(N(c2ccc(-c3scc4c3OCCO4)cc2)c2ccc(-c3scc4c3OCCO4)cc2)cc1.CCCCCCOc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1... |
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