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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NN2CC2CC2=C1C(N)=NS2 | CC1=NN2CC2Cc2snc(N)c21 | false | CC1CCC2CC3CC3CC(C)C12 | C1=NN2CC2Cc2sncc21 | 194.263 | 52.9354 | 0.6896 | 5 | 1 | 23 | 54.28 |
CC1(C)OCCC#CS(=O)(=O)NO1 | CC1(C)OCCC#CS(=O)(=O)NO1 | true | CC1(C)CCCCCC(C)(C)CC1 | O=S1(=O)C#CCCOCON1 | 205.235 | 45.5645 | -0.0453 | 4 | 1 | 24 | 64.63 |
NCCN1CC=CC2=C1C(=N)SN2 | N=c1s[nH]c2c1N(CCN)CC=C2 | false | CCCC1CCCC2CCC(C)C12 | N=c1s[nH]c2c1NCC=C2 | 196.279 | 54.8258 | 0.34757 | 4 | 3 | 25 | 68.9 |
CC=C1NS(=O)(=O)N(O)C=CC1=O | CC=C1NS(=O)(=O)N(O)C=CC1=O | true | CCC1CC(C)(C)C(C)CCC1C | C=C1NS(=O)(=O)NC=CC1=O | 204.207 | 43.585 | -0.4878 | 4 | 2 | 21 | 86.71 |
CC(=C)N1C(=S)NC=NN=C1C#N | C=C(C)N1C(=S)NC=NN=C1C#N | false | CCC1CCCCC(C)C1C(C)C | S=C1NC=NN=CN1 | 193.235 | 53.9267 | 0.57548 | 4 | 1 | 20 | 63.78 |
CC1ON=C2CS(=O)(=O)NNC=C12 | CC1ON=C2CS(=O)(=O)NNC=C21 | false | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)CC2=NOCC2=CNN1 | 203.223 | 46.1232 | -0.9174 | 5 | 2 | 22 | 79.79 |
CNC1=C(SC=C1N)C(C)=CC#N | CNc1c(N)csc1C(C)=CC#N | false | CCCC(C)C1CCC(C)C1CC | c1ccsc1 | 193.275 | 57.5421 | 2.29888 | 4 | 2 | 24 | 61.84 |
CNC1(COS1(=O)=O)C(C)=NN=C | C=NN=C(C)C1(NC)COS1(=O)=O | false | CCCC(C)C1(CC)CCC1(C)C | O=S1(=O)CCO1 | 205.239 | 49.3205 | -0.6614 | 6 | 1 | 24 | 80.12 |
CN1N=C(ONC1=S)C(C=O)C#C | C#CC(C=O)C1=NN(C)C(=S)NO1 | false | CCC(CC)C1CCC(C)C(C)C1 | S=C1NN=CON1 | 197.219 | 50.4037 | -0.5003 | 4 | 1 | 20 | 53.93 |
CCC=C1CC2NC1C=CS2(=O)=O | CCC=C1CC2NC1C=CS2(=O)=O | true | CCCC1CC2CC1CCC2(C)C | C=C1CC2NC1C=CS2(=O)=O | 199.275 | 51.7625 | 0.9529 | 3 | 1 | 26 | 46.17 |
CON1SC2=NOC(CC2=C1)C#N | CON1C=C2CC(C#N)ON=C2S1 | false | CCC1CCC2CC(CC)CC2C1 | C1=C2CCON=C2SN1 | 197.219 | 47.06 | 1.02148 | 6 | 0 | 20 | 57.85 |
O=CCC1C(C#N)N1S(=O)(=O)C#C | C#CS(=O)(=O)N1C(C#N)C1CC=O | false | CCCC1C(CC)C1C(C)(C)CC | C1CN1 | 198.203 | 43.4618 | -0.92772 | 4 | 0 | 19 | 78.01 |
CC1=C(Cl)C(N)=C(C=C)C(Cl)=C1Cl | C=Cc1c(N)c(Cl)c(C)c(Cl)c1Cl | false | CCC1C(C)C(C)C(C)C(C)C1C | c1ccccc1 | 236.529 | 60.7124 | 4.18042 | 1 | 1 | 21 | 26.02 |
CC1(C)CON=COS(=O)(=O)C1N | CC1(C)CON=COS(=O)(=O)C1N | true | CC1C(C)(C)CCCCCC1(C)C | O=S1(=O)CCCON=CO1 | 208.239 | 46.2052 | -0.3827 | 6 | 1 | 25 | 90.98 |
CNC1C2C(O)CS(=O)(=O)C12C#C | C#CC12C(NC)C1C(O)CS2(=O)=O | false | CCC1C2C(C)CC(C)(C)C12CC | O=S1(=O)CCC2CC21 | 201.247 | 47.6953 | -1.6345 | 4 | 2 | 24 | 66.4 |
O=S1(=O)NCC=CC2=COC(N1)=C2 | O=S1(=O)NCC=Cc2coc(c2)N1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)NCC=Cc2coc(c2)N1 | 200.219 | 48.2872 | 0.5527 | 3 | 2 | 21 | 71.34 |
C=CCS(=O)(=O)C1(CCOC1)C#C | C#CC1(S(=O)(=O)CC=C)CCOC1 | false | CCCC(C)(C)C1(CC)CCCC1 | C1CCOC1 | 200.259 | 50.9838 | 0.3795 | 3 | 0 | 25 | 43.37 |
CCC1=C(SC(C)=C1N)C(=C)C=O | C=C(C=O)c1sc(C)c(N)c1CC | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 195.287 | 57.9444 | 2.41322 | 3 | 1 | 26 | 43.09 |
CNN1N2SC(=O)C=C2C=CC1=N | CNn1c(=N)ccc2cc(=O)sn21 | false | CCC1C(C)CCC2CC(C)CC21 | N=c1ccc2cc(=O)sn2[nH]1 | 196.235 | 50.6734 | -0.18473 | 6 | 2 | 21 | 62.29 |
CC1=C(N)C2=C(S1)N1CC2(CO)C1 | Cc1sc2c(c1N)C1(CO)CN2C1 | false | CCC12CC(C1)C1CC(C)C(C)C12 | c1cc2c(s1)N1CC2C1 | 196.275 | 54.4452 | 0.70242 | 4 | 2 | 25 | 49.49 |
NC(=N)C(O)C1=CC(Cl)=C(S1)C#C | C#Cc1sc(C(O)C(=N)N)cc1Cl | false | CCC1CC(C(C)C(C)C)CC1C | c1ccsc1 | 214.677 | 54.1379 | 1.35217 | 3 | 3 | 20 | 70.1 |
CC1=C(O)C(Cl)=CC(=N)C(NN)=N1 | Cc1nc(NN)c(=N)cc(Cl)c1O | false | CCC1CC(C)C(C)C(C)CC1C | N=c1ccccnc1 | 200.629 | 49.3136 | 0.51409 | 5 | 4 | 22 | 95.02 |
CCC1=NS(=O)(=O)N=C(C)C(=C)O1 | C=C1OC(CC)=NS(=O)(=O)N=C1C | false | CCC1CC(C)C(C)CC(C)(C)C1 | C=C1C=NS(=O)(=O)N=CO1 | 202.235 | 49.9798 | 1.0445 | 3 | 0 | 23 | 68.09 |
CCCOC1=C(SC(CC)=C1)C=C | C=Cc1sc(CC)cc1OCCC | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 196.315 | 59.574 | 3.7423 | 2 | 0 | 29 | 9.23 |
CC12NCC3C(C13)C1=C2OC(=O)S1 | CC12NCC3C(c4sc(=O)oc41)C32 | false | CC1CC2C3C4CCC(C)(C2C1)C43 | O=c1oc2c(s1)C1C3CNC2C31 | 195.243 | 47.9307 | 0.8629 | 4 | 1 | 22 | 42.24 |
CC1NCC=C(C)C1S(=O)(=O)C=C | C=CS(=O)(=O)C1C(C)=CCNC1C | false | CCC(C)(C)C1C(C)CCCC1C | C1=CCNCC1 | 201.291 | 54.1265 | 0.8513 | 3 | 1 | 28 | 46.17 |
C=COC1=C(SC=N1)C1=CON=N1 | C=COc1ncsc1-c1conn1 | false | CCCC1CCCC1C1CCCC1 | c1ncc(-c2conn2)s1 | 195.203 | 46.231 | 1.7154 | 6 | 0 | 18 | 61.04 |
CC12NCS(=O)(=O)C1CC2ON=C | C=NOC1CC2C1(C)NCS2(=O)=O | false | CCCC1CC2C(C)(C)CCC12C | O=S1(=O)CNC2CCC21 | 204.251 | 48.1545 | -0.5063 | 5 | 1 | 25 | 67.76 |
ClC1=C2CCNCC(C=C)N2N=C1 | C=CC1CNCCc2c(Cl)cnn21 | false | CCC1CCCCC2C(C)CCC12 | c1cc2n(n1)CCNCC2 | 197.669 | 53.0447 | 1.4093 | 3 | 1 | 25 | 29.85 |
COCC=COC(=CC)S(O)(=O)=O | CC=C(OC=CCOC)S(=O)(=O)O | false | CCCCCCC(CC)C(C)(C)C | 208.235 | 47.4066 | 0.9122 | 4 | 1 | 25 | 72.83 | |
CCC1(OC=COS1(=O)=O)C=CC | CC=CC1(CC)OC=COS1(=O)=O | false | CCCC1(CC)CCCCC1(C)C | O=S1(=O)COC=CO1 | 204.247 | 48.0658 | 1.5166 | 4 | 0 | 25 | 52.6 |
NCC1OC2=NCC(=O)N2S1(=O)=O | NCC1OC2=NCC(=O)N2S1(=O)=O | true | CCC1CC2CCC(C)C2C1(C)C | O=C1CN=C2OCS(=O)(=O)N12 | 205.195 | 41.9952 | -2.1706 | 6 | 1 | 20 | 102.06 |
NC1CCC1ONS(=O)(=O)C=NO | NC1CCC1ONS(=O)(=O)C=NO | true | CCCC(C)(C)CCC1CCC1C | C1CCC1 | 209.227 | 44.4164 | -1.2554 | 6 | 3 | 24 | 114.01 |
CC1=CCOC1C1=C(O)NC=C1Cl | CC1=CCOC1c1c(Cl)c[nH]c1O | false | CC1CCCC1C1C(C)CCC1C | C1=CC(c2cc[nH]c2)OC1 | 199.637 | 49.9175 | 2.3913 | 2 | 2 | 23 | 45.25 |
O=CC12NC3C1C(=O)CC3S2(=O)=O | O=CC12NC3C1C(=O)CC3S2(=O)=O | true | CCC12CC3C(CC(C)C31)C2(C)C | O=C1CC2C3NC(C13)S2(=O)=O | 201.203 | 41.5405 | -1.7606 | 5 | 1 | 20 | 80.31 |
C1OC23CC1OC2CC1=C3C=CS1 | c1cc2c(s1)CC1OC3COC21C3 | false | C1CC2CC3CC4CCC3(C4)C2C1 | c1cc2c(s1)CC1OC3COC21C3 | 194.255 | 48.931 | 1.6872 | 3 | 0 | 23 | 18.46 |
NN=C1OC2=C(S1)C1OC2CCO1 | NN=c1oc2c(s1)C1OCCC2O1 | false | CCC1CC2C3CCCC(C3)C2C1 | N=c1oc2c(s1)C1OCCC2O1 | 200.219 | 43.4714 | 0.6057 | 6 | 1 | 21 | 69.98 |
CN=C1NOC(=N1)C1=CSN=C1C | CN=c1nc(-c2csnc2C)o[nH]1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1nc(-c2cnsc2)o[nH]1 | 196.235 | 48.1857 | 0.96512 | 5 | 1 | 21 | 67.07 |
CC1=C(C=CC1C=C)C1=NC=NS1 | C=CC1C=CC(c2ncns2)=C1C | false | CCC1CCC(C2CCCC2)C1C | C1=CC(c2ncns2)=CC1 | 190.271 | 55.33 | 2.6836 | 3 | 0 | 23 | 25.78 |
CC1N=C2SN=CN2C2=C1C=CO2 | CC1N=C2SN=CN2c2occc21 | false | CC1CC2CCCC2C2CCCC12 | C1=NSC2=NCc3ccoc3N12 | 193.231 | 53.12 | 2.2067 | 5 | 0 | 20 | 41.1 |
C=C1CC2CC3OC(C1)C2S3(=O)=O | C=C1CC2CC3OC(C1)C2S3(=O)=O | true | CC1CC2CC3CC(C1)C2C3(C)C | C=C1CC2CC3OC(C1)C2S3(=O)=O | 200.259 | 47.8498 | 0.8646 | 3 | 0 | 25 | 43.37 |
CC1=C(NC=C1Cl)C(O)CN1CC1 | Cc1c(Cl)c[nH]c1C(O)CN1CC1 | false | CC1CCC(C(C)CC2CC2)C1C | c1c[nH]c(CCN2CC2)c1 | 200.669 | 51.9395 | 1.32552 | 2 | 2 | 26 | 39.03 |
CC1=CC2CC(=O)C1(O2)S(N)(=O)=O | CC1=CC2CC(=O)C1(S(N)(=O)=O)O2 | false | CC1CC2CC(C)C1(C(C)(C)C)C2 | O=C1CC2C=CC1O2 | 203.219 | 44.0922 | -0.7109 | 4 | 1 | 22 | 86.46 |
CNC(=N)C=COC1=NC(O)=CS1 | CNC(=N)C=COc1nc(O)cs1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 199.235 | 50.3332 | 0.93787 | 5 | 3 | 22 | 78.23 |
C=CC1=CCC2NC3=C(SN=C3)C12 | C=CC1=CCC2Nc3cnsc3C12 | false | CCC1CCC2CC3CCCC3C12 | C1=CC2c3sncc3NC2C1 | 190.271 | 55.1627 | 2.5369 | 3 | 1 | 23 | 24.92 |
NC1COC=CCOC2=C1SN=C2 | NC1COC=CCOc2cnsc21 | false | CC1CCCCCCC2CCCC12 | C1=COCCc2sncc2OC1 | 198.247 | 49.6294 | 1.0656 | 5 | 1 | 23 | 57.37 |
CN(C)NC(=S)NS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)NC(=S)NN(C)C | false | CC(C)CC(C)CC(C)(C)C(C)C | 223.323 | 56.2902 | -0.2095 | 4 | 2 | 26 | 61.44 | |
OCC1CC(=NO1)N1CCS1(=O)=O | O=S1(=O)CCN1C1=NOC(CO)C1 | false | CCC1CCC(C2CCC2(C)C)C1 | O=S1(=O)CCN1C1=NOCC1 | 206.223 | 44.5036 | -1.2735 | 5 | 1 | 23 | 79.2 |
NC1=C2CCC(=C)CCCC(S1)=C2 | C=C1CCCc2cc(c(N)s2)CC1 | false | CC1CCCC2CC(C)C(CC1)C2 | C=C1CCCc2cc(cs2)CC1 | 193.315 | 59.1304 | 3.1554 | 2 | 1 | 28 | 26.02 |
NC1=NN2SC=CC2=C1C(O)C=O | Nc1nn2sccc2c1C(O)C=O | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2ccsn2n1 | 197.219 | 48.5052 | 0.2103 | 6 | 2 | 20 | 80.62 |
C=C(CNC=N)CC1NCS1(=O)=O | C=C(CNC=N)CC1NCS1(=O)=O | true | CCCCC(C)CC1CCC1(C)C | O=S1(=O)CNC1 | 203.267 | 51.2539 | -0.56903 | 4 | 3 | 26 | 82.05 |
CCC1=C(C)C(CC1)=CS(C)(=O)=O | CCC1=C(C)C(=CS(C)(=O)=O)CC1 | false | CCC1CCC(CC(C)(C)C)C1C | C=C1C=CCC1 | 200.303 | 55.1518 | 2.4352 | 2 | 0 | 29 | 34.14 |
CNC1=NS(=O)(=O)C(O1)C#CCN | CNC1=NS(=O)(=O)C(C#CCN)O1 | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)COC=N1 | 203.223 | 47.1179 | -1.79 | 5 | 2 | 22 | 93.78 |
CC(CC#C)C1=CN=C(NC=N)S1 | C#CCC(C)c1cnc(NC=N)s1 | false | CCCC1CCC(C(C)CCC)C1 | c1cscn1 | 193.275 | 56.3854 | 2.28887 | 3 | 2 | 24 | 48.77 |
CNCC1CN1C(=S)NNCC=O | CNCC1CN1C(=S)NNCC=O | true | CCCCCC(C)C1CC1CCC | C1CN1 | 202.283 | 54.2211 | -1.532 | 4 | 3 | 27 | 56.17 |
ON(C=O)C1=CC2=C(Cl)C=CN2C1 | O=CN(O)C1=Cc2c(Cl)ccn2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | C1=Cc2cccn2C1 | 198.609 | 47.1085 | 1.3436 | 3 | 1 | 20 | 45.47 |
CC12CCC1(OS(N)(=O)=O)C=NN2 | CC12CCC1(OS(N)(=O)=O)C=NN2 | true | CC(C)(C)CC12CCCC1(C)CC2 | C1=NNC2CCC12 | 205.239 | 46.1899 | -0.9132 | 5 | 2 | 24 | 93.78 |
COC(=NN=C)C1=C(C)SC(=O)N1 | C=NN=C(OC)c1[nH]c(=O)sc1C | false | CCCC(CC)C1CC(C)CC1C | O=c1[nH]ccs1 | 199.235 | 52.7717 | 0.75342 | 5 | 1 | 22 | 66.81 |
CNC(=S)NN=C1CCC(C)=CC1 | CNC(=S)NN=C1CC=C(C)CC1 | false | CCC(C)CCC1CCC(C)CC1 | N=C1CC=CCC1 | 197.307 | 59.8364 | 1.5665 | 2 | 2 | 28 | 36.42 |
CC1(C)CC1CCN1SN=NC1=O | CC1(C)CC1CCn1snnc1=O | false | CC1CCCC1CCC1CC1(C)C | O=c1nnsn1CCC1CC1 | 199.279 | 50.674 | 1.136 | 5 | 0 | 26 | 47.78 |
CC(=C)OC1=NSC(C#N)=C1C=C | C=Cc1c(OC(=C)C)nsc1C#N | false | CCC1CCC(CC(C)C)C1CC | c1cnsc1 | 192.243 | 52.362 | 2.57018 | 4 | 0 | 21 | 45.91 |
CONC(=S)NC(C)C1CC=NN1 | CONC(=S)NC(C)C1CC=NN1 | true | CCCC(C)CC(C)C1CCCC1 | C1=NNCC1 | 202.283 | 55.3731 | -0.2519 | 4 | 3 | 27 | 57.68 |
CCCS(=O)(=O)NOCC=CC=C | C=CC=CCONS(=O)(=O)CCC | false | CCCCCCCC(C)(C)CCC | 205.279 | 52.5025 | 0.9896 | 3 | 1 | 28 | 55.4 | |
CON1SC(=NC2CC2C=C)N=C1 | C=CC1CC1N=c1ncn(OC)s1 | false | CCC1CCC(CC2CC2CC)C1 | c1nc(=NC2CC2)s[nH]1 | 197.263 | 50.263 | 0.4782 | 5 | 0 | 24 | 39.41 |
NS(=O)(=O)C12CN3CC(O1)C3CO2 | NS(=O)(=O)C12CN3CC(O1)C3CO2 | true | CC(C)(C)C12CCC3C(CC3C1)C2 | C1OC2CN3CC(O2)C13 | 206.223 | 42.0242 | -1.9581 | 5 | 1 | 23 | 81.86 |
NS(=O)(=O)N1N=CCOCC1C=O | NS(=O)(=O)N1N=CCOCC1C=O | true | CCC1CCCCCC1C(C)(C)C | C1=NNCCOC1 | 207.211 | 44.1092 | -1.9246 | 5 | 1 | 22 | 102.06 |
CCCOS(=O)(=O)C(CCO)C=C | C=CC(CCO)S(=O)(=O)OCCC | false | CCCCC(C)(C)C(CC)CCC | 208.279 | 50.8506 | 0.6798 | 4 | 1 | 29 | 63.6 | |
CN(O)C1=NC2=C(C1)SN=C2C#N | CN(O)C1=Nc2c(C#N)nsc2C1 | false | CCC1CCC2CC(C(C)C)CC12 | C1=Nc2cnsc2C1 | 194.219 | 47.1775 | 0.92188 | 6 | 1 | 19 | 72.51 |
CC1(CNN=C1)C(O)C1=NC=NS1 | CC1(C(O)c2ncns2)C=NNC1 | false | CC(C1CCCC1)C1(C)CCCC1 | C1=NNCC1Cc1ncns1 | 198.251 | 49.4705 | 0.1668 | 6 | 2 | 23 | 70.4 |
NC1C2OCS(=O)(=O)NCC(=C)C12 | C=C1CNS(=O)(=O)COC2C(N)C12 | false | CC1CCC(C)(C)CCC2C(C)C12 | C=C1CNS(=O)(=O)COC2CC12 | 204.251 | 47.2679 | -1.2246 | 4 | 2 | 25 | 81.42 |
C#CCN=C1SN2CCCCC2=N1 | C#CCN=c1nc2n(s1)CCCC2 | false | CCCCC1CC2CCCCC2C1 | N=c1nc2n(s1)CCCC2 | 193.275 | 52.305 | 0.8148 | 4 | 0 | 24 | 30.18 |
CCC1CC(C1)OC1=NC(N)=CS1 | CCC1CC(Oc2nc(N)cs2)C1 | false | CCC1CC(CC2CCC(C)C2)C1 | c1csc(OC2CCC2)n1 | 198.291 | 53.9574 | 2.2927 | 4 | 1 | 27 | 48.14 |
CCC1N=C(C)NC2=C1SC(=N)N2 | CCC1N=C(C)Nc2[nH]c(=N)sc21 | false | CCC1CC(C)CC2CC(C)CC12 | N=c1[nH]c2c(s1)CN=CN2 | 196.279 | 54.2881 | 1.85067 | 4 | 3 | 25 | 64.03 |
CC=CN(NCC#C)S(=O)(=O)NN | C#CCNN(C=CC)S(=O)(=O)NN | false | CCCCC(CCC)C(C)(C)CC | 204.255 | 49.7316 | -1.3321 | 4 | 3 | 25 | 87.46 | |
CC1=COC(=CNC(N)=S)C(C)=C1 | CC1=COC(=CNC(N)=S)C(C)=C1 | true | CC(C)CCC1CCC(C)CC1C | C=C1C=CC=CO1 | 196.275 | 56.6031 | 1.5413 | 2 | 2 | 25 | 47.28 |
CCC(C)(NC1CC1)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)(CC)NC1CC1 | false | CCC(C)(C)C(C)(CC)CC1CC1 | C1CC1 | 201.291 | 52.6065 | 0.8701 | 3 | 1 | 28 | 46.17 |
CNC(=O)C1=CSC(CC=O)=C1C | CNC(=O)c1csc(CC=O)c1C | false | CCCC1CCC(C(C)CC)C1C | c1ccsc1 | 197.259 | 52.2142 | 1.15752 | 3 | 1 | 24 | 46.17 |
CCC1(O)CNCCC2=C1SC=C2 | CCC1(O)CNCCc2ccsc21 | false | CCC1(C)CCCCC2CCCC21 | c1cc2c(s1)CCNCC2 | 197.303 | 55.0805 | 1.4914 | 3 | 2 | 28 | 32.26 |
COCC1CC1CN(O)C(=S)NO | COCC1CC1CN(O)C(=S)NO | true | CCCC1CC1CC(C)C(C)CC | C1CC1 | 206.267 | 49.4857 | 0.2238 | 4 | 3 | 27 | 64.96 |
CC1CC(C)=NOS(=O)(=O)C2CC12 | CC1=NOS(=O)(=O)C2CC2C(C)C1 | false | CC1CCC(C)(C)C2CC2C(C)C1 | O=S1(=O)ON=CCCC2CC21 | 203.263 | 48.7898 | 1.137 | 4 | 0 | 26 | 55.73 |
CNS(=O)(=O)C(=C)C1=NC(=O)C=N1 | C=C(C1=NC(=O)C=N1)S(=O)(=O)NC | false | CCC(C)(C)C(C)C1CCC(C)C1 | O=C1C=NC=N1 | 201.207 | 48.0535 | -0.9412 | 4 | 1 | 20 | 87.96 |
NCC1=C2C(OS2(=O)=O)=C2CCN12 | NCc1c2c(c3n1CC3)OS2(=O)=O | false | CCC1C2CCC2C2CC(C)(C)C12 | O=S1(=O)Oc2c1cn1c2CC1 | 200.219 | 43.8412 | -0.416 | 5 | 1 | 21 | 74.32 |
CC1N(NCC1=C)S(=O)(=O)NC=O | C=C1CNN(S(=O)(=O)NC=O)C1C | false | CCCC(C)(C)C1CCC(C)C1C | C=C1CNNC1 | 205.239 | 46.5632 | -1.2579 | 4 | 2 | 24 | 78.51 |
O1C=CC2=C(N=NS2)C2=CC=CC12 | C1=CC2OC=Cc3snnc3C2=C1 | false | C1CC2CCCC2C2CCCC2C1 | C1=CC2OC=Cc3snnc3C2=C1 | 190.227 | 50.933 | 1.8608 | 4 | 0 | 19 | 35.01 |
COCCC1NS(=O)(=O)N(N)C1C | COCCC1NS(=O)(=O)N(N)C1C | true | CCCCC1CC(C)(C)C(C)C1C | O=S1(=O)NCCN1 | 209.271 | 47.8249 | -1.1963 | 4 | 2 | 28 | 84.66 |
NCC1(O)C2C=CN(O)S(=O)(=O)C12 | NCC1(O)C2C=CN(O)S(=O)(=O)C21 | false | CCC1(C)C2CCC(C)C(C)(C)C21 | O=S1(=O)NC=CC2CC21 | 206.223 | 42.9675 | -1.7771 | 5 | 3 | 23 | 103.86 |
CC(C)=C1CCS(=O)(=O)C2CC2C1 | CC(C)=C1CCS(=O)(=O)C2CC2C1 | true | CC(C)C1CCC(C)(C)C2CC2C1 | C=C1CCS(=O)(=O)C2CC2C1 | 200.303 | 53.2898 | 1.9199 | 2 | 0 | 29 | 34.14 |
NC1CCONC(=S)NC=CC=C1 | NC1C=CC=CNC(=S)NOCC1 | false | CC1CCCCCC(C)CCCC1 | S=C1NC=CC=CCCCON1 | 199.279 | 55.6938 | 0.183 | 3 | 3 | 26 | 59.31 |
C=C1CC=NN=C2SN(C1)C(=N)S2 | C=C1CC=NN=C2SC(=N)N(C1)S2 | false | CC1CCCCC2CC(C)C(C1)C2 | C=C1CC=NN=C2SC(=N)N(C1)S2 | 212.303 | 59.2987 | 1.91987 | 5 | 1 | 21 | 51.81 |
C=C1CCOC=CNS(=O)(=O)C1=C | C=C1CCOC=CNS(=O)(=O)C1=C | true | CC1CCCCCCC(C)(C)C1C | C=C1CCOC=CNS(=O)(=O)C1=C | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
C#CC1CC1COCC1=CSC=N1 | C#CC1CC1COCc1cscn1 | false | CCC1CC1CCCC1CCCC1 | c1nc(COCC2CC2)cs1 | 193.271 | 52.2 | 1.929 | 3 | 0 | 24 | 22.12 |
CC1=C(CC=O)C2=NNC(=S)N2N1 | Cc1[nH]n2c(=S)[nH]nc2c1CC=O | false | CCCC1C(C)CC2C(C)CCC12 | S=c1[nH]nc2cc[nH]n12 | 196.235 | 49.2324 | 0.76981 | 4 | 2 | 21 | 65.95 |
OC1COCC2CC(OC1)S2(=O)=O | O=S1(=O)C2COCC(O)COC1C2 | false | CC1CCCC2CC(CC1)C2(C)C | O=S1(=O)C2COCCCOC1C2 | 208.235 | 43.8906 | -1.0927 | 5 | 1 | 25 | 72.83 |
CC(CO)=CC(CN)CS(O)(=O)=O | CC(=CC(CN)CS(=O)(=O)O)CO | false | CCC(C)CC(CC)CC(C)(C)C | 209.267 | 49.8028 | -0.6123 | 4 | 3 | 28 | 100.62 | |
COC1=CC2=C(CCC(=O)OC2)S1 | COc1cc2c(s1)CCC(=O)OC2 | false | CCC1CC2CCC(C)CCC2C1 | O=C1CCc2sccc2CO1 | 198.243 | 48.988 | 1.7461 | 4 | 0 | 23 | 35.53 |
CCOC1C2N(C)C(=S)NC12C#N | CCOC1C2N(C)C(=S)NC12C#N | true | CCCC1C2C(C)C(C)CC12CC | S=C1NC2CC2N1 | 197.263 | 51.0427 | -0.14402 | 3 | 1 | 24 | 48.29 |
C=CN1C2C3COC2C3CNC1=S | C=CN1C(=S)NCC2C3COC2C31 | false | CCC1C(C)CCC2C3CCC2C13 | S=C1NCC2C3COC2C3N1 | 196.275 | 53.1447 | 0.3334 | 2 | 1 | 25 | 24.5 |
CC1(C)ON(C(N)=S)C(=C)CC1=C | C=C1CC(=C)C(C)(C)ON1C(N)=S | false | CC(C)C1CC(C)(C)C(C)CC1C | C=C1CONC(=C)C1 | 198.291 | 56.6854 | 1.7158 | 2 | 1 | 27 | 38.49 |
C=NN1CC(=C)CC2CC2S1(=O)=O | C=NN1CC(=C)CC2CC2S1(=O)=O | true | CCC1CC(C)CC2CC2C1(C)C | C=C1CNS(=O)(=O)C2CC2C1 | 200.263 | 50.8268 | 0.5822 | 3 | 0 | 25 | 49.74 |
NC1=NC=C(CON(C=C)C=N)S1 | C=CN(C=N)OCc1cnc(N)s1 | false | CCC(CC)CCC1CCC(C)C1 | c1cscn1 | 198.251 | 52.1351 | 1.20947 | 5 | 2 | 23 | 75.23 |
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