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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CON=CC1=NN=C(OCC=C)S1 | C=CCOc1nnc(C=NOC)s1 | false | CCCCC1CCC(CCCC)C1 | c1nncs1 | 199.235 | 50.204 | 1.0832 | 6 | 0 | 22 | 56.6 |
OC(C#N)C(=O)C1C=CCS1(=O)=O | N#CC(O)C(=O)C1C=CCS1(=O)=O | false | CCC(C)C(C)C1CCCC1(C)C | O=S1(=O)CC=CC1 | 201.203 | 43.3416 | -1.20682 | 5 | 1 | 20 | 95.23 |
CC1=CN=CC(N)=C1C1=NN=CS1 | Cc1cncc(N)c1-c1nncs1 | false | CC1CCCC(C)C1C1CCCC1 | c1cc(-c2nncs2)ccn1 | 192.247 | 52.2894 | 1.49072 | 5 | 1 | 21 | 64.69 |
O=S(=O)(C1CC1)N1C=CCCN=C1 | O=S(=O)(C1CC1)N1C=CCCN=C1 | true | CC(C)(C1CCCCCC1)C1CC1 | O=S(=O)(C1CC1)N1C=CCCN=C1 | 200.263 | 50.8968 | 0.7263 | 3 | 0 | 25 | 49.74 |
CC(CO)N1N(C)C(N)=C(Cl)C1=N | CC(CO)n1c(=N)c(Cl)c(N)n1C | false | CCC(C)C1C(C)C(C)C(C)C1C | N=c1cc[nH][nH]1 | 204.661 | 50.4769 | 0.09497 | 5 | 3 | 26 | 79.96 |
NC(=O)NC1=CC(Cl)=C(Cl)C(Cl)=C1 | NC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1 | false | CC(C)CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 239.489 | 54.6781 | 3.1374 | 1 | 2 | 18 | 55.12 |
CC1=CC2C(=C)CCCC1S2(=O)=O | C=C1CCCC2C(C)=CC1S2(=O)=O | false | CC1CC2C(C)CCCC1C2(C)C | C=C1CCCC2C=CC1S2(=O)=O | 198.287 | 53.2438 | 1.8384 | 2 | 0 | 27 | 34.14 |
C=C(CCC1=NSC=C1C#C)C=O | C#Cc1csnc1CCC(=C)C=O | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 191.255 | 53.574 | 1.8121 | 3 | 0 | 22 | 29.96 |
CC1=C(C(O)=CO)C2=C(N1)SN=C2 | Cc1[nH]c2sncc2c1C(O)=CO | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2cnsc2[nH]1 | 196.231 | 51.9423 | 2.34722 | 4 | 3 | 21 | 69.14 |
O=C1OC2=C(CC#C)SN=C2N=N1 | C#CCc1snc2nnc(=O)oc12 | false | CCCC1CCC2CCC(C)CC12 | O=c1nnc2nscc2o1 | 193.187 | 46.283 | 0.2152 | 6 | 0 | 16 | 68.88 |
OC12CN(CS1(=O)=O)C1=COC=C21 | O=S1(=O)CN2CC1(O)c1cocc12 | false | CC1(C)CC2CC1(C)C1CCCC21 | O=S1(=O)CN2CC1c1cocc12 | 201.203 | 43.7376 | -0.3694 | 5 | 1 | 20 | 70.75 |
NC(=O)N1OC2C(C=CS2(=O)=O)=C1 | NC(=O)N1C=C2C=CS(=O)(=O)C2O1 | false | CC(C)C1CC2CCC(C)(C)C2C1 | O=S1(=O)C=CC2=CNOC21 | 202.191 | 42.4382 | -0.5356 | 4 | 1 | 19 | 89.7 |
CC(NNC1=NSC=C1C#C)C=O | C#Cc1csnc1NNC(C)C=O | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 195.247 | 52.3334 | 0.6283 | 5 | 2 | 22 | 54.02 |
CC(=O)OC(=CNN)C1=CSN=C1 | CC(=O)OC(=CNN)c1cnsc1 | false | CCCC(CC(C)C)C1CCCC1 | c1cnsc1 | 199.235 | 49.1801 | 0.4679 | 6 | 2 | 22 | 77.24 |
CS(=O)(=O)N1N=CC(=C)C1C=NN | C=C1C=NN(S(C)(=O)=O)C1C=NN | false | CCCC1C(C)CCC1C(C)(C)C | C=C1C=NNC1 | 202.239 | 50.7822 | -0.8833 | 5 | 1 | 23 | 88.12 |
CCOC1=NN2C(C)C(C)N=C2S1 | CCOC1=NN2C(=NC(C)C2C)S1 | false | CCCC1CC2CC(C)C(C)C2C1 | C1=NN2CCN=C2S1 | 199.279 | 54.85 | 1.4893 | 5 | 0 | 26 | 37.19 |
CCC(=C)N1CC=CCNS1(=O)=O | C=C(CC)N1CC=CCNS1(=O)=O | false | CCC(C)C1CCCCCC1(C)C | O=S1(=O)NCC=CCN1 | 202.279 | 52.1995 | 0.6163 | 2 | 1 | 27 | 49.41 |
OC1CN2CC1C1=C2N=C(S1)C#N | N#Cc1nc2c(s1)C1CN2CC1O | false | CCC1CC2C3CC(C)C(C3)C2C1 | c1nc2c(s1)C1CCN2C1 | 193.231 | 47.7898 | 0.29288 | 5 | 1 | 20 | 60.15 |
OCC12C(NNC(=S)N1O)C2C=C | C=CC1C2NNC(=S)N(O)C12CO | false | CCC1C2CCC(C)C(C)C12CC | S=C1NNC2CC2N1 | 201.251 | 49.7867 | -1.0142 | 4 | 4 | 24 | 67.76 |
CC1=C(Cl)C2=CN1CCCCCC2 | Cc1c(Cl)c2cn1CCCCCC2 | false | CC1C2CCCCCCC(C2)C1C | c1cn2cc1CCCCCC2 | 197.709 | 56.351 | 3.56642 | 1 | 0 | 29 | 4.93 |
OC(=O)C1C=CNC(=S)NCC#C1 | O=C(O)C1C#CCNC(=S)NC=C1 | false | CC1CCCCC(C(C)C)CCC1 | S=C1NC=CCC#CCN1 | 196.231 | 51.7782 | -0.318 | 2 | 3 | 21 | 61.36 |
CC1=NSC(=C1)C(=O)C(C=O)=CN | Cc1cc(C(=O)C(C=O)=CN)sn1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1cnsc1 | 196.231 | 49.5159 | 0.67572 | 5 | 1 | 21 | 73.05 |
CN=C1C=C(Cl)C(=NN1C=O)C#C | C#Cc1nn(C=O)c(=NC)cc1Cl | false | CCC1CC(CC)C(CC)CC1C | N=c1cccn[nH]1 | 195.609 | 48.8075 | 0.0866 | 4 | 0 | 19 | 47.25 |
CC1(O)C(N)C1C1=CN(O)SC1=O | CC1(O)C(N)C1c1cn(O)sc1=O | false | CC1CC(C)C(C2C(C)C2(C)C)C1 | O=c1s[nH]cc1C1CC1 | 202.235 | 47.1037 | -0.6774 | 6 | 3 | 23 | 88.48 |
NN=C1N(O)SC(C2CCC2)=C1Cl | NN=c1c(Cl)c(C2CCC2)sn1O | false | CCC1C(C)CC(C2CCC2)C1C | N=c1cc(C2CCC2)s[nH]1 | 219.697 | 50.8459 | 1.4822 | 5 | 2 | 23 | 63.54 |
CN(C)C(=S)NCC1OC=CC1N | CN(C)C(=S)NCC1OC=CC1N | true | CC(C)C(C)CCC1CCCC1C | C1=COCC1 | 201.295 | 56.2761 | -0.3377 | 3 | 2 | 28 | 50.52 |
COC1C(N)C1C(=C)C1=NN=NS1 | C=C(c1nnns1)C1C(N)C1OC | false | CCC1C(C)C1C(C)C1CCCC1 | C=C(c1nnns1)C1CC1 | 198.251 | 49.0004 | -0.0816 | 6 | 1 | 23 | 73.92 |
CNC(C(=O)C(C)O)C1=CSC=N1 | CNC(C(=O)C(C)O)c1cscn1 | false | CCC(C1CCCC1)C(C)C(C)C | c1cscn1 | 200.263 | 50.6025 | 0.3535 | 5 | 2 | 25 | 62.22 |
C=C1CCC2C(C1)NC1=C2SC=N1 | C=C1CCC2c3scnc3NC2C1 | false | CC1CCC2C(C1)CC1CCCC12 | C=C1CCC2c3scnc3NC2C1 | 192.287 | 55.2567 | 2.7609 | 3 | 1 | 25 | 24.92 |
CC(=C)C1=CSN=C1C#CC=NN | C=C(C)c1csnc1C#CC=NN | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 191.259 | 56.3794 | 1.4722 | 4 | 1 | 22 | 51.27 |
CNCC1=C(O)C2=C(OC=C2N)S1 | CNCc1sc2occ(N)c2c1O | false | CCCC1CC2CCC(C)C2C1C | c1cc2ccsc2o1 | 198.247 | 52.9319 | 1.5015 | 5 | 3 | 23 | 71.42 |
CN1SN=C2N=CC=C(C=C)N=C12 | C=CC1=CC=NC2=NSN(C)C2=N1 | false | CCC1CCCC2CCC(C)C2C1 | C1=CN=C2NSN=C2N=C1 | 192.247 | 56.996 | 1.4463 | 5 | 0 | 21 | 40.32 |
OCC1CC2NNC3=NSN=C3C12 | OCC1CC2NNc3nsnc3C12 | false | CCC1CC2CCC3CCCC3C12 | C1CC2c3nsnc3NNC12 | 198.251 | 48.3892 | -0.0674 | 6 | 3 | 23 | 70.07 |
CN=C1NC2=C(S1)C(CO)=COC2 | CN=c1[nH]c2c(s1)C(CO)=COC2 | false | CCC1CC2CCCC(CC)C2C1 | N=c1[nH]c2c(s1)C=COC2 | 198.247 | 50.0085 | 0.4701 | 4 | 2 | 23 | 57.61 |
CC(O)C1(N)C2CNS(=O)(=O)C12C | CC(O)C1(N)C2CNS(=O)(=O)C21C | false | CC(C)C1(C)C2CCC(C)(C)C21C | O=S1(=O)NCC2CC21 | 206.267 | 47.4167 | -1.6138 | 4 | 3 | 27 | 92.42 |
CC1=CC(N)=NC(=C1N)S(C)(=O)=O | Cc1cc(N)nc(S(C)(=O)=O)c1N | false | CC1CC(C)C(C)C(C(C)(C)C)C1 | c1ccncc1 | 201.251 | 50.9086 | -0.04208 | 5 | 2 | 24 | 99.07 |
CNCCC=CC1=C(N)C(=O)NS1 | CNCCC=Cc1s[nH]c(=O)c1N | false | CCCCCCC1CCC(C)C1C | O=c1ccs[nH]1 | 199.279 | 56.9298 | 0.6413 | 4 | 3 | 26 | 70.91 |
CC1=NN2C(N)=C(O)SC2=C1CO | Cc1nn2c(N)c(O)sc2c1CO | false | CCC1C(C)CC2C(C)C(C)CC12 | c1cc2sccn2n1 | 199.235 | 49.806 | 0.48432 | 6 | 3 | 22 | 83.78 |
NCC12CN1N1C(O)=CSC1=NC2 | NCC12CN=C3SC=C(O)N3N1C2 | false | CCC12CCC3CCC(C)C3C1C2 | C1=CN2C(=NCC3CN32)S1 | 198.251 | 50.9352 | -0.3102 | 6 | 2 | 23 | 64.86 |
CONS(=O)(=O)C1=CC=CCC1C | CONS(=O)(=O)C1=CC=CCC1C | true | CCCC(C)(C)C1CCCCC1C | C1=CCCC=C1 | 203.263 | 50.0685 | 0.9471 | 3 | 1 | 26 | 55.4 |
CC1OS(=O)(=O)C=CNC1CC#N | CC1OS(=O)(=O)C=CNC1CC#N | true | CCCC1CCCC(C)(C)CC1C | O=S1(=O)C=CNCCO1 | 202.235 | 45.7605 | 0.07798 | 5 | 1 | 23 | 79.19 |
CNNC(=S)NC1=CC(=O)C(C)=N1 | CNNC(=S)NC1=CC(=O)C(C)=N1 | true | CCCC(C)CC1CC(C)C(C)C1 | O=C1C=CN=C1 | 198.251 | 54.1281 | -0.5301 | 4 | 3 | 23 | 65.52 |
NC(=S)NC1=NCCC(C=C)=CC1 | C=CC1=CCC(NC(N)=S)=NCC1 | false | CCC1CCCC(CC(C)C)CC1 | C1=CCCN=CC1 | 195.291 | 59.7371 | 1.1243 | 2 | 2 | 26 | 50.41 |
N=CNC1C2CC3=C(OC12)N=NS3 | N=CNC1C2Cc3snnc3OC21 | false | CCCC1C2CC3CCCC3CC12 | C1c2snnc2OC2CC12 | 196.235 | 47.2264 | 0.03667 | 5 | 2 | 21 | 70.89 |
CNC1C2CS(=O)(=O)N(C)C=NC12 | CNC1C2CS(=O)(=O)N(C)C=NC21 | false | CCC1C2CCC(C)C(C)(C)CC12 | O=S1(=O)CC2CC2N=CN1 | 203.267 | 50.1675 | -1.1237 | 4 | 1 | 26 | 61.77 |
CCC=CC1CNC2=NSC(C)=C12 | CCC=CC1CNc2nsc(C)c21 | false | CCCCC1CCC2CCC(C)C12 | c1snc2c1CCN2 | 194.303 | 57.5127 | 2.92682 | 3 | 1 | 27 | 24.92 |
CNN=CC(=C)N1SC=C(O)C1=O | C=C(C=NNC)n1scc(O)c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 199.235 | 53.1255 | 0.2913 | 6 | 2 | 22 | 66.62 |
COC=C1C2CC2C2NC2S1(=O)=O | COC=C1C2CC2C2NC2S1(=O)=O | true | CCCC1C2CC2C2CC2C1(C)C | C=C1C2CC2C2NC2S1(=O)=O | 201.247 | 46.3205 | -0.1634 | 4 | 1 | 24 | 65.31 |
COC1OCCCC(=C)CS1(=O)=O | C=C1CCCOC(OC)S(=O)(=O)C1 | false | CCC1CCCCC(C)CC1(C)C | C=C1CCCOCS(=O)(=O)C1 | 206.263 | 48.9098 | 0.6978 | 4 | 0 | 27 | 52.6 |
COC1=C2C3OC(=O)CC3C2=CS1 | COc1scc2c1C1OC(=O)CC21 | false | CCC1CCC2C3CC(C)CC3C12 | O=C1CC2c3cscc3C2O1 | 196.227 | 47.062 | 1.8419 | 4 | 0 | 21 | 35.53 |
C=CC1=NNCC=CC2=C1N=CS2 | C=CC1=NNCC=Cc2scnc21 | false | CCC1CCCCCC2CCCC12 | C1=Cc2scnc2C=NNC1 | 191.259 | 55.8847 | 1.6496 | 4 | 1 | 22 | 37.28 |
CCCC1C(C#C)C2=CC(Cl)=CN12 | C#CC1c2cc(Cl)cn2C1CCC | false | CCCC1C(CC)C2CC(C)CC12 | c1cc2n(c1)CC2 | 193.677 | 54.961 | 3.2131 | 1 | 0 | 25 | 4.93 |
COC1(CC(N)=C(C)S1(=O)=O)C=C | C=CC1(OC)CC(N)=C(C)S1(=O)=O | false | CCC1(CC)CC(C)C(C)C1(C)C | O=S1(=O)C=CCC1 | 203.263 | 50.3612 | 0.5238 | 4 | 1 | 26 | 69.39 |
CC1N=CNCC(N)COS1(=O)=O | CC1N=CNCC(N)COS1(=O)=O | true | CC1CCCCC(C)C(C)(C)CC1 | O=S1(=O)CN=CNCCCO1 | 207.255 | 48.8039 | -1.3624 | 6 | 2 | 26 | 93.78 |
C=CC(=O)OC1=NC2=C(N1)C=CS2 | C=CC(=O)Oc1nc2sccc2[nH]1 | false | CCC(C)CC1CC2CCCC2C1 | c1nc2sccc2[nH]1 | 194.215 | 49.8027 | 1.7158 | 4 | 1 | 19 | 54.98 |
NC(=S)NCC1OC2(COC2)C=C1 | NC(=S)NCC1C=CC2(COC2)O1 | false | CC(C)CCC1CCC2(CCC2)C1 | C1=CC2(COC2)OC1 | 200.263 | 52.3511 | -0.4564 | 3 | 2 | 25 | 56.51 |
CNC(C#CC(=O)NN)S(O)(=O)=O | CNC(C#CC(=O)NN)S(=O)(=O)O | false | CCC(C)CCC(CC)C(C)(C)C | 207.211 | 44.5024 | -2.587 | 5 | 4 | 22 | 121.52 | |
CC1CC2C(=N)NCC2=CS1(=O)=O | CC1CC2C(=N)NCC2=CS1(=O)=O | true | CC1CCC2CC(C)(C)C(C)CC12 | N=C1NCC2=CS(=O)(=O)CCC12 | 200.263 | 50.3012 | 0.27397 | 3 | 2 | 25 | 70.02 |
CC(CC=O)(C(O)=O)C1=NN=CS1 | CC(CC=O)(C(=O)O)c1nncs1 | false | CCCC(C)(C(C)C)C1CCCC1 | c1nncs1 | 200.219 | 45.5778 | 0.4694 | 5 | 1 | 21 | 80.15 |
CC(CO)C(N)C1=CC=NS1(=O)=O | CC(CO)C(N)C1=CC=NS1(=O)=O | true | CCC(C)C(C)C1CCCC1(C)C | O=S1(=O)C=CC=N1 | 204.251 | 49.72 | -0.7598 | 4 | 2 | 25 | 92.75 |
NC12CC1C1C(C2)C2=NSC(=O)N12 | NC12CC3c4nsc(=O)n4C3C1C2 | false | CC1CCC2C3CC4(C)CC4C3C12 | O=c1snc2n1C1C2CC2CC21 | 195.247 | 47.7944 | 0.0642 | 5 | 1 | 22 | 60.91 |
NC1CN(CC2CNC(=S)N2)C1=O | NC1CN(CC2CNC(=S)N2)C1=O | true | CC1CCC(CC2CC(C)C2C)C1 | O=C1CCN1CC1CNC(=S)N1 | 200.267 | 52.0798 | -1.9978 | 3 | 3 | 25 | 70.39 |
NC1=C(O)C(OC(=C)CC=C)=CS1 | C=CCC(=C)Oc1csc(N)c1O | false | CCCC(C)CC1CCC(C)C1C | c1ccsc1 | 197.259 | 54.9782 | 2.5045 | 4 | 2 | 24 | 55.48 |
CN1CC(N)C2=C(C1)SC(=O)N2O | CN1Cc2sc(=O)n(O)c2C(N)C1 | false | CC1CC(C)C2C(C1)CC(C)C2C | O=c1[nH]c2c(s1)CNCC2 | 201.251 | 49.0259 | -0.4077 | 6 | 2 | 24 | 71.49 |
O=S1(=O)C2CC(C2)C23CC2OC=C13 | O=S1(=O)C2=COC3CC23C2CC1C2 | false | CC1(C)C2CC(C2)C23CC2CCC13 | O=S1(=O)C2=COC3CC23C2CC1C2 | 198.243 | 45.4378 | 0.8237 | 3 | 0 | 23 | 43.37 |
OS(=O)(=O)C=C1C=NC2=NON=C12 | O=S(=O)(O)C=C1C=Nc2nonc21 | false | CC(C)(C)CC1CCC2CCCC21 | C=C1C=Nc2nonc21 | 201.163 | 41.9756 | 0.0142 | 6 | 1 | 16 | 105.65 |
CC12C(C=CC1=NO)S(=O)(=O)N2O | CC12C(=NO)C=CC1S(=O)(=O)N2O | false | CCC1CCC2C(C)(C)C(C)C12C | N=C1C=CC2C1NS2(=O)=O | 204.207 | 43.0998 | -0.4517 | 5 | 2 | 21 | 90.2 |
N=C1NN=C(S1)C1=CCCCCC1 | N=c1[nH]nc(C2=CCCCCC2)s1 | false | CC1CCC(C2CCCCCC2)C1 | N=c1[nH]nc(C2=CCCCCC2)s1 | 195.291 | 53.3814 | 2.29817 | 3 | 2 | 26 | 52.53 |
CNCC=CN1SC(O)=C(C)C1=O | CNCC=Cn1sc(O)c(C)c1=O | false | CCCCCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 200.263 | 54.2375 | 0.61392 | 5 | 2 | 25 | 54.26 |
NCC1=CN(C=N1)N1SC(=O)C=C1 | NCc1cn(-n2ccc(=O)s2)cn1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1ccn(-n2ccnc2)s1 | 196.235 | 49.4934 | -0.1236 | 6 | 1 | 21 | 65.84 |
CNC1CC2(C1)CC=C(C)S2(=O)=O | CNC1CC2(CC=C(C)S2(=O)=O)C1 | false | CCC1CC2(CCC(C)C2(C)C)C1 | O=S1(=O)C=CCC12CCC2 | 201.291 | 52.1065 | 0.8293 | 3 | 1 | 28 | 46.17 |
CC1ON(C(N)=S)C(=O)C1C1CC1 | CC1ON(C(N)=S)C(=O)C1C1CC1 | true | CC(C)C1CC(C)C(C2CC2)C1C | O=C1NOCC1C1CC1 | 200.263 | 50.3924 | 0.4185 | 3 | 1 | 25 | 55.56 |
[O-][N+](=O)C1=NC=C(Cl)C=C1CC#C | C#CCc1cc(Cl)cnc1[N+](=O)[O-] | false | CCCC1CC(C)CCC1C(C)C | c1ccncc1 | 196.593 | 48.4384 | 1.8189 | 3 | 0 | 18 | 56.03 |
CC1C2C=CC3(NC(=S)NC13)C2O | CC1C2C=CC3(NC(=S)NC13)C2O | true | CC1CC2C(C)C3CCC2(C1)C3C | S=C1NC2CC3C=CC2(C3)N1 | 196.275 | 53.1892 | -0.2319 | 2 | 3 | 25 | 44.29 |
CC#CC=CS(=O)(=O)NC=CC=C | C=CC=CNS(=O)(=O)C=CC#CC | false | CCCCCC(C)(C)CCCCC | 197.259 | 53.9825 | 1.1425 | 2 | 1 | 24 | 46.17 | |
CC(C)(C1=CSN=C1)S(=O)(=O)NO | CC(C)(c1cnsc1)S(=O)(=O)NO | false | CCC(C)(C)C(C)(C)C1CCCC1 | c1cnsc1 | 222.291 | 48.982 | 0.6868 | 5 | 2 | 23 | 79.29 |
NC1CC(O)C2=CSC=C2C(=C)C1 | C=C1CC(N)CC(O)c2cscc21 | false | CC1CC(C)C2CCCC2C(C)C1 | C=C1CCCCc2cscc21 | 195.287 | 55.5222 | 1.9158 | 3 | 2 | 26 | 46.25 |
CC1NC(NC(=S)NC1C#C)=NO | C#CC1NC(=S)NC(=NO)NC1C | false | CCC1CC(C)CC(CC)C(C)C1 | N=C1NCCNC(=S)N1 | 198.251 | 53.3096 | -0.8108 | 3 | 4 | 23 | 68.68 |
CC(O)S(=O)(=O)C(C)C(C)(C)C#C | C#CC(C)(C)C(C)S(=O)(=O)C(C)O | false | CCC(C)(C)C(C)C(C)(C)C(C)C | 204.291 | 52.6766 | 0.7874 | 3 | 1 | 29 | 54.37 | |
CC12CC=NN1CC1C2NS1(=O)=O | CC12CC=NN1CC1C2NS1(=O)=O | true | CC1(C)CC2C1CC1CCCC12C | O=S1(=O)NC2C3CC=NN3CC21 | 201.251 | 47.8515 | -0.8796 | 4 | 1 | 24 | 61.77 |
CC1=CNS(=O)(=O)C2=C(CC=C2)O1 | CC1=CNS(=O)(=O)C2=C(CC=C2)O1 | true | CC1CCC(C)(C)C2CCCC2C1 | O=S1(=O)NC=COC2=C1C=CC2 | 199.231 | 47.6805 | 0.9688 | 3 | 1 | 22 | 55.4 |
CC#CC1=NNS(=O)(=O)C(C1)C=C | C=CC1CC(C#CC)=NNS1(=O)=O | false | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)CCC=NN1 | 198.247 | 51.5425 | 0.2434 | 3 | 1 | 23 | 58.53 |
CC1=C2C(SC=C2C(O)=CO)=NN1 | Cc1[nH]nc2scc(C(O)=CO)c12 | false | CCC(C)C1CCC2CCC(C)C21 | c1cc2c[nH]nc2s1 | 196.231 | 51.9423 | 2.34722 | 4 | 3 | 21 | 69.14 |
CNCC12CC(=C)CS(=O)(=O)C1N2 | C=C1CC2(CNC)NC2S(=O)(=O)C1 | false | CCCC12CC(C)CC(C)(C)C1C2 | C=C1CC2NC2S(=O)(=O)C1 | 202.279 | 51.1252 | -0.7514 | 4 | 2 | 27 | 68.11 |
CC1(N)CC2CC(NC12)S(N)(=O)=O | CC1(N)CC2CC(S(N)(=O)=O)NC21 | false | CC(C)(C)C1CC2CC(C)(C)C2C1 | C1CC2CCC2N1 | 205.283 | 49.1353 | -1.2998 | 4 | 3 | 28 | 98.21 |
CC12COC1C(=N)N(C=C2)C(N)=S | CC12C=CN(C(N)=S)C(=N)C1OC2 | false | CC(C)C1CCC2(C)CCC2C1C | N=C1NC=CC2COC12 | 197.263 | 53.3381 | 0.44167 | 3 | 2 | 24 | 62.34 |
CC#CC1C(CN)OS(=O)(=O)C1=C | C=C1C(C#CC)C(CN)OS1(=O)=O | false | CCCC1C(CC)CC(C)(C)C1C | C=C1CCOS1(=O)=O | 201.247 | 48.9272 | -0.1731 | 4 | 1 | 24 | 69.39 |
CCC(N)(CO)CC1=NSC(O)=C1 | CCC(N)(CO)Cc1cc(O)sn1 | false | CCC(C)(CC)CC1CCC(C)C1 | c1cnsc1 | 202.279 | 51.778 | 0.491 | 5 | 3 | 27 | 79.37 |
CC1=CC(O)(C(=C)C1)C1=NC=CS1 | C=C1CC(C)=CC1(O)c1nccs1 | false | CC1CC(C)C(C)(C2CCCC2)C1 | C=C1CC=CC1c1nccs1 | 193.271 | 53.5248 | 2.2369 | 3 | 1 | 24 | 33.12 |
CC1=CN2C(=O)SC=C2C1C1CN1 | CC1=Cn2c(csc2=O)C1C1CN1 | false | CC1CCC2C1CC(C)C2C1CC1 | O=c1scc2n1C=CC2C1CN1 | 194.259 | 53.0577 | 0.8396 | 4 | 1 | 23 | 43.94 |
CC1OC(COC=O)C2=C1N=NS2 | CC1OC(COC=O)c2snnc21 | false | CCCCC1CC(C)C2CCCC12 | C1OCc2snnc21 | 200.219 | 44.166 | 0.8434 | 6 | 0 | 21 | 61.31 |
COC=CCC1C=NNC(=S)N1C | COC=CCC1C=NNC(=S)N1C | true | CCCCCC1CCCC(C)C1C | S=C1NCC=NN1 | 199.279 | 56.5427 | 0.7109 | 3 | 1 | 26 | 36.86 |
CCC(NC)S(=O)(=O)NC(=N)C=C | C=CC(=N)NS(=O)(=O)C(CC)NC | false | CCC(C)CC(C)(C)C(CC)CC | 205.283 | 53.1179 | 0.02457 | 4 | 3 | 28 | 82.05 | |
O=S1(=O)CC23CC1C(CC=CC2)=C3 | O=S1(=O)CC23C=C(CC=CC2)C1C3 | false | CC1(C)CC23CCCCC(C2)C1C3 | O=S1(=O)CC23C=C(CC=CC2)C1C3 | 196.271 | 51.0818 | 1.4499 | 2 | 0 | 25 | 34.14 |
NC(=S)NC1=C(CC(O1)C=O)C=C | C=CC1=C(NC(N)=S)OC(C=O)C1 | false | CCC1CC(CC)C(CC(C)C)C1 | C1=COCC1 | 198.247 | 52.6981 | 0.205 | 3 | 2 | 23 | 64.35 |
CNC12C3NC1C1CC3C1S2(=O)=O | CNC12C3NC1C1CC3C1S2(=O)=O | true | CCC12C3CC1C1CC3C1C2(C)C | O=S1(=O)C2C3CC2C2NC3C21 | 200.263 | 46.8072 | -1.3108 | 4 | 2 | 25 | 58.2 |
O(C=CC1=NSN=C1)C1=CN=CO1 | C(=Cc1cnsn1)Oc1cnco1 | false | C1CCC(CCCC2CCCC2)C1 | C(=Cc1cnsn1)Oc1cnco1 | 195.203 | 46.074 | 1.5758 | 6 | 0 | 18 | 61.04 |
CNN=C1CC(=C)OS(=O)(=O)CN1 | C=C1CC(=NNC)NCS(=O)(=O)O1 | false | CCCC1CCC(C)(C)CC(C)C1 | C=C1CC(=N)NCS(=O)(=O)O1 | 205.239 | 48.2592 | -0.6698 | 5 | 2 | 24 | 79.79 |
NC1(CNS1(=O)=O)C1CCC2CC12 | NC1(C2CCC3CC32)CNS1(=O)=O | false | CC1(C)CCC1(C)C1CCC2CC21 | O=S1(=O)NCC1C1CCC2CC21 | 202.279 | 48.1619 | -0.3795 | 3 | 2 | 27 | 72.19 |
ON1CC2CC=CCC=C2NC1=S | ON1CC2CC=CCC=C2NC1=S | true | CC1CC2CCCCCC2CC1C | S=C1NCC2CC=CCC=C2N1 | 196.275 | 54.1732 | 1.4158 | 2 | 2 | 25 | 35.5 |
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