smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2 classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1CC(COCC2=NN=CS2)N1 | O=C1CC(COCc2nncs2)N1 | false | CC1CC(CCCC2CCCC2)C1 | O=C1CC(COCc2nncs2)N1 | 199.235 | 46.1127 | -0.0568 | 5 | 1 | 22 | 64.11 |
CC1=C(C)C(CCN(N)C=O)=CS1 | Cc1scc(CCN(N)C=O)c1C | false | CCC(C)CCC1CCC(C)C1C | c1ccsc1 | 198.291 | 54.4544 | 1.23954 | 3 | 1 | 27 | 46.33 |
NC1CC2CN(CC3C1C23)C(N)=S | NC(=S)N1CC2CC(N)C3C(C1)C23 | false | CC(C)C1CC2CC(C)C3C(C1)C23 | C1CC2C3CNCC1C23 | 197.307 | 54.9108 | -0.245 | 2 | 2 | 28 | 55.28 |
NC(=S)N1C(COC(=C)C1=O)C=C | C=CC1COC(=C)C(=O)N1C(N)=S | false | CCC1CCC(C)C(C)C1C(C)C | C=C1OCCNC1=O | 198.247 | 52.7084 | 0.1571 | 3 | 1 | 23 | 55.56 |
CC1CC(C)(O1)C1=C(CO)N=CS1 | CC1CC(C)(c2scnc2CO)O1 | false | CCC1CCCC1C1(C)CC(C)C1 | c1ncc(C2CCO2)s1 | 199.275 | 50.5528 | 1.6594 | 4 | 1 | 26 | 42.35 |
CC1C2N=CNC3=C(SC(=O)O3)C12 | CC1C2N=CNc3oc(=O)sc3C12 | false | CC1CC2CCCC3C(C)C3C2C1 | O=c1oc2c(s1)C1CC1N=CN2 | 196.231 | 50.6627 | 1.257 | 5 | 1 | 21 | 54.6 |
CC1C(=O)N(C1(C)C=C)S(C)(=O)=O | C=CC1(C)C(C)C(=O)N1S(C)(=O)=O | false | CCC1(C)C(C)C(C)C1C(C)(C)C | O=C1CCN1 | 203.263 | 49.4558 | 0.369 | 3 | 0 | 26 | 54.45 |
C=NNCC1CCN(C=N)S1(=O)=O | C=NNCC1CCN(C=N)S1(=O)=O | true | CCCCC1CCC(CC)C1(C)C | O=S1(=O)CCCN1 | 204.255 | 50.3662 | -0.79723 | 5 | 2 | 25 | 85.62 |
CCCNCC1C(=O)CNS1(=O)=O | CCCNCC1C(=O)CNS1(=O)=O | true | CCCCCC1C(C)CCC1(C)C | O=C1CNS(=O)(=O)C1 | 206.267 | 48.8782 | -1.1433 | 4 | 2 | 27 | 75.27 |
CC=C(CS(C)(=O)=O)C1OC1C#N | CC=C(CS(C)(=O)=O)C1OC1C#N | true | CCC1CC1C(CC)CC(C)(C)C | C1CO1 | 201.247 | 47.7418 | 0.26828 | 4 | 0 | 24 | 70.46 |
CC1=CSC(=C1)C(N)C(C#C)C#C | C#CC(C#C)C(N)c1cc(C)cs1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1ccsc1 | 189.283 | 57.1404 | 1.93892 | 2 | 1 | 24 | 26.02 |
CN(C=N)C1=CSC=C1C1(O)CC1 | CN(C=N)c1cscc1C1(O)CC1 | false | CCC(C)C1CCCC1C1(C)CC1 | c1cc(C2CC2)cs1 | 196.275 | 54.6365 | 1.77277 | 3 | 2 | 25 | 47.32 |
CNC(=O)N(N)CCC1=CSC=N1 | CNC(=O)N(N)CCc1cscn1 | false | CCC(C)C(C)CCC1CCCC1 | c1cscn1 | 200.267 | 51.1671 | 0.2007 | 4 | 2 | 25 | 71.25 |
COCC1=CC=C(COC=NN)S1 | COCc1ccc(COC=NN)s1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 200.263 | 52.5004 | 1.3131 | 5 | 1 | 25 | 56.84 |
NC1C(O)CC11CCN(O)S1(=O)=O | NC1C(O)CC12CCN(O)S2(=O)=O | false | CC1CC2(CCC(C)C2(C)C)C1C | O=S1(=O)NCCC12CCC2 | 208.239 | 43.3595 | -1.7582 | 5 | 3 | 25 | 103.86 |
CC1CC(O)C2=C1SN=C2CC=O | CC1CC(O)c2c(CC=O)nsc21 | false | CCCC1CCC2C(C)CC(C)C12 | c1nsc2c1CCC2 | 197.259 | 49.8738 | 1.4251 | 4 | 1 | 24 | 50.19 |
CC1NC(=S)NC1C1=C(O)OC=N1 | CC1NC(=S)NC1c1ncoc1O | false | CC1CC(C)C(C2CCCC2C)C1 | S=C1NCC(c2cocn2)N1 | 199.235 | 49.2402 | 0.2875 | 4 | 3 | 22 | 70.32 |
CC1C2C3=C(C=NS3)C1(O)S2(=O)=O | CC1C2c3sncc3C1(O)S2(=O)=O | false | CC1C2C3CCCC3C1(C)C2(C)C | O=S1(=O)C2CC1c1sncc12 | 217.271 | 46.8356 | 0.4074 | 5 | 1 | 20 | 67.26 |
NC(=O)C=C1NC2=CSN=C2C=C1 | NC(=O)C=C1C=Cc2nscc2N1 | false | CC(C)CC1CCC2CCCC2C1 | C=C1C=Cc2nscc2N1 | 193.231 | 52.0481 | 0.951 | 4 | 2 | 20 | 68.01 |
CC1=NOCC1C(N)CNC(N)=S | CC1=NOCC1C(N)CNC(N)=S | true | CC(C)CCC(C)C1CCCC1C | C1=NOCC1 | 202.283 | 55.3145 | -0.8308 | 4 | 3 | 27 | 85.66 |
CCC1(O)CS(=O)(=O)C(=N)NN=C1 | CCC1(O)C=NNC(=N)S(=O)(=O)C1 | false | CCC1(C)CCCC(C)C(C)(C)C1 | N=C1NN=CCCS1(=O)=O | 205.239 | 48.382 | -0.93393 | 5 | 3 | 24 | 102.61 |
CCC12CC3C(C1)S(=O)(=O)C3(C)O2 | CCC12CC3C(C1)S(=O)(=O)C3(C)O2 | true | CCC12CC3C(C1)C(C)(C2)C3(C)C | O=S1(=O)C2CC3CC2C1O3 | 202.275 | 47.9438 | 1.0886 | 3 | 0 | 27 | 43.37 |
CC1=CC(N=C2C=NSN12)C1CN1 | CC1=CC(C2CN2)N=C2C=NSN12 | false | CC1CC(C2CC2)CC2CCCC12 | C1=CN2SN=CC2=NC1C1CN1 | 194.263 | 54.6927 | 0.5923 | 5 | 1 | 23 | 49.9 |
CC=C1N=C(NO)S(=O)(=O)C2OC12 | CC=C1N=C(NO)S(=O)(=O)C2OC12 | true | CCC1CC(CC)C(C)(C)C2CC12 | C=C1N=CS(=O)(=O)C2OC12 | 204.207 | 43.695 | -0.6217 | 6 | 2 | 21 | 91.29 |
CC1(C)CC(CN1C(N)=S)=CC#N | CC1(C)CC(=CC#N)CN1C(N)=S | false | CCCC1CC(C(C)C)C(C)(C)C1 | C=C1CCNC1 | 195.291 | 55.8834 | 1.16428 | 2 | 1 | 26 | 53.05 |
CN1CC2OC22CNCC2S1(=O)=O | CN1CC2OC23CNCC3S1(=O)=O | false | CC1CC2CC23CCCC3C1(C)C | O=S1(=O)NCC2OC23CNCC31 | 204.251 | 45.8115 | -1.629 | 4 | 1 | 25 | 61.94 |
CC(N)C1(C)NC2=NSC(C#C)=C12 | C#Cc1snc2c1C(C)(C(C)N)N2 | false | CCC1CCC2CC(C)(C(C)C)C12 | c1snc2c1CN2 | 193.275 | 54.6731 | 1.1123 | 4 | 2 | 24 | 50.94 |
CC(C#N)S(=O)(=O)NCC(=C)C=C | C=CC(=C)CNS(=O)(=O)C(C)C#N | false | CCC(C)CCC(C)(C)C(C)CC | 200.263 | 51.3345 | 0.56008 | 3 | 1 | 25 | 69.96 | |
CC(=N)N1C2CCCC2OS1(=O)=O | CC(=N)N1C2CCCC2OS1(=O)=O | true | CC(C)C1C2CCCC2CC1(C)C | O=S1(=O)NC2CCCC2O1 | 204.251 | 46.6715 | 0.48167 | 4 | 1 | 25 | 70.46 |
C1NCC2C3OC4=C(SC=C4)N2C13 | c1cc2c(s1)N1C3CNCC1C3O2 | false | C1CC2CC3C4CCCC3C4C2C1 | c1cc2c(s1)N1C3CNCC1C3O2 | 194.259 | 51.6597 | 0.6695 | 4 | 1 | 23 | 24.5 |
NC1=NC2=C(S1)N1C3CC3OC1=N2 | Nc1nc2nc3n(c2s1)C1CC1O3 | false | CC1CC2CC3CC4CC4C3C2C1 | c1nc2nc3n(c2s1)C1CC1O3 | 194.219 | 47.8874 | 0.7808 | 6 | 1 | 19 | 65.96 |
NCC1NC1C1OC1CS(N)(=O)=O | NCC1NC1C1OC1CS(N)(=O)=O | true | CCC1CC1C1CC1CC(C)(C)C | C1NC1C1CO1 | 207.255 | 46.4013 | -2.6586 | 5 | 3 | 26 | 120.65 |
CC1=CCC(C)(O)C2=C1SC=C2O | CC1=CCC(C)(O)c2c(O)csc21 | false | CC1CCC(C)(C)C2C(C)CCC12 | C1=Cc2sccc2CC1 | 196.271 | 53.8226 | 2.4682 | 3 | 2 | 25 | 40.46 |
NC1=NSC2=C1C(=CN=CO2)C#N | N#CC1=CN=COc2snc(N)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=Cc2cnsc2OC=N1 | 192.203 | 49.2364 | 1.01048 | 6 | 1 | 17 | 84.29 |
CC(O)C1=C(OC2CC2)C(=O)SN1 | CC(O)c1[nH]sc(=O)c1OC1CC1 | false | CC(C)C1CCC(C)C1CC1CC1 | O=c1s[nH]cc1OC1CC1 | 201.247 | 49.2235 | 1.0309 | 4 | 2 | 24 | 62.32 |
CNC1CC2COS(=O)(=O)NOC12 | CNC1CC2COS(=O)(=O)NOC21 | false | CCC1CC2CCC(C)(C)CCC12 | O=S1(=O)NOC2CCC2CO1 | 208.239 | 43.8352 | -1.2409 | 5 | 2 | 25 | 76.66 |
O=CC=C1CNCS(=O)(=O)C1C=O | O=CC=C1CNCS(=O)(=O)C1C=O | true | CCCC1CCCC(C)(C)C1CC | C=C1CNCS(=O)(=O)C1 | 203.219 | 45.7885 | -1.3453 | 5 | 1 | 22 | 80.31 |
CC1=NC(C=CCC#N)=C(S1)C=O | Cc1nc(C=CCC#N)c(C=O)s1 | false | CCCCCC1CC(C)CC1CC | c1cscn1 | 192.243 | 51.5025 | 2.1909 | 4 | 0 | 21 | 53.75 |
CCCC(CO)N=C1NSC(=O)O1 | CCCC(CO)N=c1[nH]sc(=O)o1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1[nH]sc(=O)o1 | 204.251 | 48.5505 | 0.0911 | 5 | 2 | 25 | 78.59 |
CCONC1=C(SC=C1)C=CCN | CCONc1ccsc1C=CCN | false | CCCCC1CCCC1CCCC | c1ccsc1 | 198.291 | 57.6561 | 2.0834 | 4 | 2 | 27 | 47.28 |
NC(=N)C(NCS(=O)(=O)CO)C=C | C=CC(NCS(=O)(=O)CO)C(=N)N | false | CCC(CCC(C)(C)CC)C(C)C | 207.255 | 49.9074 | -1.61133 | 5 | 4 | 26 | 116.27 | |
COCC(C)(O)S(=O)(=O)COC=C | C=COCS(=O)(=O)C(C)(O)COC | false | CCCCC(C)(C)C(C)(C)CCC | 210.251 | 47.5686 | -0.1263 | 5 | 1 | 27 | 72.83 | |
O=C1CS(=O)(=O)ON2C=NNCC12 | O=C1CS(=O)(=O)ON2C=NNCC12 | true | CC1CC(C)(C)CC2CCCCC12 | O=C1CS(=O)(=O)ON2C=NNCC12 | 205.195 | 42.0005 | -1.9524 | 7 | 1 | 20 | 88.07 |
CC#CC(=C)OC1=NN=C(S1)C=O | C=C(C#CC)Oc1nnc(C=O)s1 | false | CCCC(C)CC1CCC(CC)C1 | c1nncs1 | 194.215 | 48.5145 | 1.2664 | 5 | 0 | 19 | 52.08 |
C1C=CC=NN=C2SN(C=C2)N=C1 | C1=CCC=NN2C=CC(=NN=C1)S2 | false | C1CCCCC2CCC(CCC1)C2 | C1=CCC=NN2C=CC(=NN=C1)S2 | 192.247 | 56.746 | 1.7939 | 5 | 0 | 21 | 40.32 |
O=COC1C=NN=CC2=C1SC=N2 | O=COC1C=NN=Cc2ncsc21 | false | CCCC1CCCCC2CCCC12 | C1=NN=Cc2ncsc2C1 | 195.203 | 48.09 | 0.7755 | 6 | 0 | 18 | 63.91 |
CC(C=O)C1=CC(O)CNC(=S)N1 | CC(C=O)C1=CC(O)CNC(=S)N1 | true | CCC(C)C1CC(C)CCC(C)C1 | S=C1NC=CCCN1 | 200.263 | 53.0542 | -0.4561 | 3 | 3 | 25 | 61.36 |
N#CC1CN(CCC2=CSN=N2)C1 | N#CC1CN(CCc2csnn2)C1 | false | CCC1CC(CCC2CCCC2)C1 | c1snnc1CCN1CCC1 | 194.263 | 49.156 | 0.53598 | 5 | 0 | 23 | 52.81 |
NCCN(C1C=CC=C1)S(N)(=O)=O | NCCN(C1C=CC=C1)S(N)(=O)=O | true | CCCC(C1CCCC1)C(C)(C)C | C1=CCC=C1 | 203.267 | 50.9356 | -1.0548 | 3 | 2 | 26 | 89.42 |
CCC(N)(C1CC1C#C)S(O)(=O)=O | C#CC1CC1C(N)(CC)S(=O)(=O)O | false | CCC1CC1C(C)(CC)C(C)(C)C | C1CC1 | 203.263 | 49.188 | 0.2085 | 3 | 2 | 26 | 80.39 |
CC1CN1C1=C2C3CN(C3)C2=NS1 | CC1CN1c1snc2c1C1CN2C1 | false | CC1CC1C1CCC2C3CC(C3)C21 | C1C2CN1c1nsc(N3CC3)c12 | 193.275 | 53.876 | 1.2688 | 4 | 0 | 24 | 19.14 |
O=C1C=NN2C3CNS(=O)(=O)CC123 | O=C1C=NN2C3CNS(=O)(=O)CC132 | false | CC1CCC2C3CCC(C)(C)CC123 | O=C1C=NN2C3CNS(=O)(=O)CC132 | 201.207 | 43.6465 | -2.0891 | 5 | 1 | 20 | 78.61 |
CNN1C(=O)C(N(N)C1=S)C(C)=C | C=C(C)C1C(=O)N(NC)C(=S)N1N | false | CCC1C(C)C(C)C(C(C)C)C1C | O=C1CNC(=S)N1 | 200.267 | 53.1321 | -0.6317 | 4 | 2 | 25 | 61.6 |
NC1=C(COC2CC2)SC(N1)=NO | Nc1[nH]c(=NO)sc1COC1CC1 | false | CCC1CC(C)C(CCC2CC2)C1 | N=c1[nH]cc(COC2CC2)s1 | 201.251 | 48.2426 | 0.6273 | 5 | 3 | 24 | 83.63 |
CC=CC1ONS(=O)(=O)NC(C)=C1 | CC=CC1C=C(C)NS(=O)(=O)NO1 | false | CCCC1CCC(C)(C)CC(C)C1 | O=S1(=O)NC=CCON1 | 204.251 | 48.6352 | 0.2041 | 3 | 2 | 25 | 67.43 |
CC1ON(CCNCC=C1)C(N)=S | CC1C=CCNCCN(C(N)=S)O1 | false | CC1CCCCCCC(C(C)C)C1 | C1=CCONCCNC1 | 201.295 | 56.0481 | 0.0115 | 3 | 2 | 28 | 50.52 |
CCC1=CC(=CC1)C1=C(O)SN=C1 | CCC1=CC(c2cnsc2O)=CC1 | false | CCC1CCC(C2CCCC2C)C1 | C1=CC(c2cnsc2)=CC1 | 193.271 | 54.7468 | 2.9722 | 3 | 1 | 24 | 33.12 |
CC1=C(OC2=CS(=O)(=O)NC12)C=O | CC1=C(C=O)OC2=CS(=O)(=O)NC21 | false | CCC1CC2CC(C)(C)CC2C1C | O=S1(=O)C=C2OC=CC2N1 | 201.203 | 43.7755 | -0.3675 | 4 | 1 | 20 | 72.47 |
CS(=O)(=O)NCC#CC(C=O)C=O | CS(=O)(=O)NCC#CC(C=O)C=O | true | CCC(CC)CCCCC(C)(C)C | 203.219 | 46.2405 | -1.447 | 4 | 1 | 22 | 80.31 | |
CC(CCN=C1SNC=C1)N(C)C | CC(CCN=c1cc[nH]s1)N(C)C | false | CC(C)C(C)CCCC1CCCC1 | N=c1cc[nH]s1 | 199.323 | 56.8657 | 1.3171 | 3 | 1 | 30 | 31.39 |
CC(C(O)C(C)=C(C)C)S(N)(=O)=O | CC(C)=C(C)C(O)C(C)S(N)(=O)=O | false | CC(C)C(C)C(C)C(C)C(C)(C)C | 207.295 | 52.624 | 0.3806 | 3 | 2 | 30 | 80.39 | |
NN1SC(=O)N=C1COC(=C)C#C | C#CC(=C)OCc1nc(=O)sn1N | false | CCC(C)CCC1CC(C)CC1C | O=c1nc[nH]s1 | 197.219 | 49.2864 | -0.3179 | 6 | 1 | 20 | 70.14 |
CC1C2C=CC11NS(=O)(=O)C2C1=C | C=C1C2C3C=CC1(NS2(=O)=O)C3C | false | CC1C2CCC13CC(C)(C)C2C3C | C=C1C2C3C=CC1(C3)NS2(=O)=O | 197.259 | 49.5085 | 0.4187 | 2 | 1 | 24 | 46.17 |
CN1CC=CC(=N1)S(=O)(=O)C1CN1 | CN1CC=CC(S(=O)(=O)C2CN2)=N1 | false | CC1CCCC(C(C)(C)C2CC2)C1 | O=S(=O)(C1=NNCC=C1)C1CN1 | 201.251 | 49.9155 | -0.8544 | 5 | 1 | 24 | 71.68 |
CON=CCCC(=O)C1=CSC=C1 | CON=CCCC(=O)c1ccsc1 | false | CCCCCCC(C)C1CCCC1 | c1ccsc1 | 197.259 | 53.3845 | 2.3432 | 4 | 0 | 24 | 38.66 |
O=S1(=O)C=CCC=C2C=CCOC12 | O=S1(=O)C=CCC=C2C=CCOC21 | false | CC1(C)CCCCC2CCCCC21 | O=S1(=O)C=CCC=C2C=CCOC21 | 198.243 | 49.6398 | 1.1575 | 3 | 0 | 23 | 43.37 |
CC1=C2NC=C(Cl)C(=NO)C2=CS1 | Cc1scc2c(=NO)c(Cl)c[nH]c12 | false | CCC1C(C)CCC2C(C)CCC12 | N=c1cc[nH]c2cscc12 | 214.677 | 53.2722 | 2.48112 | 3 | 2 | 20 | 48.38 |
CNC(=N)C(C)NC1=C(Cl)C=CN1 | CNC(=N)C(C)Nc1[nH]ccc1Cl | false | CCC(C)C(C)CC1CCCC1C | c1cc[nH]c1 | 200.673 | 55.6738 | 1.66517 | 2 | 4 | 26 | 63.7 |
OC1=CC=C(Cl)C=C1C(=C)CC=C | C=CCC(=C)c1cc(Cl)ccc1O | false | CCCC(C)C1CC(C)CCC1C | c1ccccc1 | 194.661 | 56.9648 | 3.6349 | 1 | 1 | 24 | 20.23 |
CCNC1=CC2=C(CN2)C(N)=C1Cl | CCNc1cc2c(c(N)c1Cl)CN2 | false | CCCC1CC2CCC2C(C)C1C | c1ccc2c(c1)CN2 | 197.669 | 57.3548 | 2.2795 | 3 | 3 | 25 | 50.08 |
NNC(=S)N1C=CCN2CC2C=C1 | NNC(=S)N1C=CCN2CC2C=C1 | true | CCC(C)C1CCCC2CC2CC1 | C1=CNC=CC2CN2C1 | 196.279 | 55.4011 | -0.2382 | 3 | 2 | 25 | 44.3 |
CC1C(N)C2(CONC(=S)N2)C1O | CC1C(N)C2(CONC(=S)N2)C1O | true | CC1CCCC2(C1)C(C)C(C)C2C | S=C1NOCC2(CCC2)N1 | 203.267 | 50.6986 | -1.5276 | 4 | 4 | 26 | 79.54 |
CC(=CC1CC=COS1(=O)=O)C#C | C#CC(C)=CC1CC=COS1(=O)=O | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)CCC=CO1 | 198.243 | 50.1398 | 1.1983 | 3 | 0 | 23 | 43.37 |
CC(C)NS(=O)(=O)CC1(N)CC1C | CC(C)NS(=O)(=O)CC1(N)CC1C | true | CC(C)CC(C)(C)CC1(C)CC1C | C1CC1 | 206.311 | 52.7579 | 0.0515 | 3 | 2 | 31 | 72.19 |
O=S1(=O)C2OC3CC1(CC=C2)C=C3 | O=S1(=O)C2C=CCC13C=CC(C3)O2 | false | CC1(C)C2CCCC13CCC(C2)C3 | O=S1(=O)C2C=CCC13C=CC(C3)O2 | 198.243 | 47.8258 | 0.7847 | 3 | 0 | 23 | 43.37 |
CCC=C1OC(C)C=C1S(C)(=O)=O | CCC=C1OC(C)C=C1S(C)(=O)=O | true | CCCC1CC(C)CC1C(C)(C)C | C=C1C=CCO1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 43.37 |
CNC1(C)CNC2=C1SC(O)=C2O | CNC1(C)CNc2c1sc(O)c2O | false | CCC1(C)CCC2C(C)C(C)CC21 | c1cc2c(s1)CCN2 | 200.263 | 52.55 | 1.0194 | 5 | 4 | 25 | 64.52 |
CC1CC11C=NN(C)C(=S)NC1=N | CC1CC12C=NN(C)C(=S)NC2=N | false | CC1CCC2(CC2C)C(C)CC1C | N=C1NC(=S)NN=CC12CC2 | 196.279 | 55.9294 | 0.79557 | 3 | 2 | 25 | 51.48 |
CC1CC2=C(N=CS2)C1(C)C(N)=O | CC1Cc2scnc2C1(C)C(N)=O | false | CC(C)C1(C)C(C)CC2CCCC21 | c1nc2c(s1)CCC2 | 196.275 | 51.5284 | 1.0783 | 3 | 1 | 25 | 55.98 |
CC1=CC2=NOCC(C)(CO)N2S1 | CC1=CC2=NOCC(C)(CO)N2S1 | true | CCC1(C)CCCC2CC(C)CC21 | C1=CC2=NOCCN2S1 | 200.263 | 52.0648 | 0.9487 | 5 | 1 | 25 | 45.06 |
CC1CC(OC1=O)S(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)C1CC(C)C(=O)O1 | false | CC1CC(C(C)(C)C(C)C)CC1C | O=C1CCCO1 | 206.219 | 43.2618 | -0.1432 | 5 | 0 | 23 | 77.51 |
NS(=O)(=O)C(=C)C(O)CC=CC=O | C=C(C(O)CC=CC=O)S(N)(=O)=O | false | CCCCCC(C)C(C)C(C)(C)C | 205.235 | 48.075 | -0.7053 | 4 | 2 | 24 | 97.46 | |
C=CC1=COCC2=C1C(C=O)=CS2 | C=CC1=COCc2scc(C=O)c21 | false | CCC1CCCC2CCC(CC)C12 | C1=Cc2ccsc2CO1 | 192.239 | 52.6695 | 2.6177 | 3 | 0 | 21 | 26.3 |
COCC1=CN(C=N1)C(=S)N(C)O | COCc1cn(C(=S)N(C)O)cn1 | false | CCCC1CCC(C(C)C(C)C)C1 | c1c[nH]cn1 | 201.251 | 50.4855 | 0.4835 | 5 | 1 | 24 | 50.52 |
CC12CC(CO)(C1)N(C=N2)C(N)=S | CC12CC(CO)(C1)N(C(N)=S)C=N2 | false | CCC12CC(C)(CCC1C(C)C)C2 | C1=NC2CC(C2)N1 | 199.279 | 54.5722 | -0.1425 | 3 | 2 | 26 | 61.85 |
O=S1(=O)CC2NC1CC1=NNCC21 | O=S1(=O)CC2NC1CC1=NNCC12 | false | CC1(C)CC2CC1CC1CCCC12 | O=S1(=O)CC2NC1CC1=NNCC12 | 201.251 | 48.0432 | -1.3218 | 5 | 2 | 24 | 70.56 |
CC1N=CNC1(C)C1=CSC(N)=C1 | CC1N=CNC1(C)c1csc(N)c1 | false | CC1CCC(C2(C)CCCC2C)C1 | C1=NCC(c2ccsc2)N1 | 195.291 | 57.1731 | 1.5655 | 4 | 2 | 26 | 50.41 |
NS(=O)(=O)C1C(O)CCNC11CC1 | NS(=O)(=O)C1C(O)CCNC12CC2 | false | CC1CCCC2(CC2)C1C(C)(C)C | C1CCC2(CC2)NC1 | 206.267 | 47.4867 | -1.4697 | 4 | 3 | 27 | 92.42 |
CCS(=O)(=O)N1C(COC1=C)C=O | C=C1OCC(C=O)N1S(=O)(=O)CC | false | CCC1CCC(C)C1C(C)(C)CC | C=C1NCCO1 | 205.235 | 46.2438 | -0.293 | 4 | 0 | 24 | 63.68 |
CN(CC1=CSC=N1)S(=O)(=O)C=C | C=CS(=O)(=O)N(C)Cc1cscn1 | false | CCC(C)(C)C(C)CC1CCCC1 | c1cscn1 | 218.303 | 52.6978 | 1.0482 | 4 | 0 | 23 | 50.27 |
N#CC1=CN(OC2=CSC=C2)N=C1 | N#Cc1cnn(Oc2ccsc2)c1 | false | CCC1CCC(CC2CCCC2)C1 | c1cnn(Oc2ccsc2)c1 | 191.215 | 47.287 | 1.65838 | 5 | 0 | 18 | 50.84 |
CC1=CC(=O)N(CC(CO)C#C)S1 | C#CC(CO)Cn1sc(C)cc1=O | false | CCC(CC)CC1CC(C)CC1C | O=c1ccs[nH]1 | 197.259 | 52.7248 | 0.45992 | 4 | 1 | 24 | 42.23 |
CC(=C)C1=C(CO)C(NN=C)=NS1 | C=NNc1nsc(C(=C)C)c1CO | false | CCCC1CCC(C(C)C)C1CC | c1cnsc1 | 197.263 | 55.9165 | 1.696 | 5 | 2 | 24 | 57.51 |
CC#CCC1=C(C)SC(C=C)=C1O | C=Cc1sc(C)c(CC#CC)c1O | false | CCCCC1C(C)CC(CC)C1C | c1ccsc1 | 192.283 | 57.9658 | 2.97092 | 2 | 1 | 25 | 20.23 |
ClC1=CNC(=NC1=O)C(=C)NC=O | C=C(NC=O)c1nc(=O)c(Cl)c[nH]1 | false | CCCC(C)C1CCC(C)C(C)C1 | O=c1cc[nH]cn1 | 199.597 | 48.1014 | 0.14 | 3 | 2 | 19 | 74.85 |
CC1=CN2C(N)=C(CN)OC2=C1Cl | Cc1cn2c(N)c(CN)oc2c1Cl | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2occn2c1 | 199.641 | 51.7138 | 1.53502 | 4 | 2 | 23 | 69.59 |
CC(C)CC1(C)CN2C1=CSC2=N | CC(C)CC1(C)Cn2c1csc2=N | false | CC(C)CC1(C)CC2C(C)CCC21 | N=c1scc2n1CC2 | 196.319 | 54.9707 | 2.34647 | 3 | 1 | 29 | 28.78 |
CC1COCOCC2=C(O)SC=C12 | CC1COCOCc2c1csc2O | false | CC1CCC2C(C)CCCCCC12 | c1scc2c1CCOCOC2 | 200.259 | 50.0068 | 2.0615 | 4 | 1 | 25 | 38.69 |
CC1=C(CC#C)SC2=C1OC(N)=C2 | C#CCc1sc2cc(N)oc2c1C | false | CCCC1CC2CC(C)CC2C1C | c1cc2sccc2o1 | 191.255 | 55.7774 | 2.56062 | 3 | 1 | 22 | 39.16 |
CC1=COC2=CN(OC=C1)C=C2Cl | CC1=COc2cn(cc2Cl)OC=C1 | false | CC1CCCC2CC(C)C(CC1)C2 | C1=COc2ccn(c2)OC=C1 | 197.621 | 49.547 | 2.38 | 3 | 0 | 21 | 23.39 |
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